Visualization of enantiomers and determination of homo- and hetero-nuclear residual dipolar and scalar couplings: The natural abundant C-13 edited J/D-resolved NMR techniques

The simple two dimensional C-13-satellite J/D-resolved experiments have been proposed for the visualization of enantiomers, extraction of homo- and hetero-nuclear residual dipolar couplings and also H-1 chemical shift differences between the enantiomers in the anisotropic medium. The significant advantages of the techniques are in the determination of scalar couplings of bigger organic molecules. The scalar couplings specific to a second abundant spin such as F-19 can be selectively extracted from the severely overlapped spectrum. The methodologies are demonstrated on a chiral molecule aligned in the chiral liquid crystal medium and two different organic molecules in the isotropic solutions. (C) 2010 Elsevier B.V. All rights reserved.

Solitons of Coupled Scalar Field Theories in Two Dimensions

This work offers a method for finding some exact soliton solutions to coupled relativistic scalar field theories in 1+1 dimensions. The method can yield static solutions as well as quasistatic "charged" solutions for a variety of Lagrangians. Explicit solutions are derived as examples. A particularly interesting class of solutions is nontopological without being either charged or time dependent.

Top-spin analysis of new scalar and tensor interactions in e(+)e(-) collisions with beam polarization

We utilize top polarization in the process e(+)e(-) -> t (t) over bar at the International Linear Collider ( ILC) with transverse beam polarization to probe interactions of the scalar and tensor type beyond the standard model and to disentangle their individual contributions. Ninety percent confidence level limits on the interactions with realistic integrated luminosity are presented and are found to improve by an order of magnitude compared to the case when the spin of the top quark is not measured. Sensitivities of the order of a few times 10(-3) TeV-2 for real and imaginary parts of both scalar and tensor couplings at root s = 500 and 800 GeV with an integrated luminosity of 500 fb(-1) and completely polarized beams are shown to be possible. A powerful model-independent framework for inclusive measurements is employed to describe the spin-momentum correlations, and their C, P, and T properties are presented in a technical appendix.

Toward Effective Scalar Hardware for Highly Vectorizable Applications

The performance of a program will ultimately be limited by its serial (scalar) portion, as pointed out by Amdahl′s Law. Reported studies thus far of instruction-level parallelism have mixed data-parallel program portions with scalar program portions, often leading to contradictory and controversial results. We report an instruction-level behavioral characterization of scalar code containing minimal data-parallelism, extracted from highly vectorized programs of the PERFECT benchmark suite running on a Cray Y-MP system. We classify scalar basic blocks according to their instruction mix, characterize the data dependencies seen in each class, and, as a first step, measure the maximum intrablock instruction-level parallelism available. We observe skewed rather than balanced instruction distributions in scalar code and in individual basic block classes of scalar code; nonuniform distribution of parallelism across instruction classes; and, as expected, limited available intrablock parallelism. We identify frequently occurring data-dependence patterns and discuss new instructions to reduce latency. Toward effective scalar hardware, we study latency-pipelining trade-offs and restricted multiple instruction issue mechanisms.

Symmetry in Scalar Field Topology

Study of symmetric or repeating patterns in scalar fields is important in scientific data analysis because it gives deep insights into the properties of the underlying phenomenon. Though geometric symmetry has been well studied within areas like shape processing, identifying symmetry in scalar fields has remained largely unexplored due to the high computational cost of the associated algorithms. We propose a computationally efficient algorithm for detecting symmetric patterns in a scalar field distribution by analysing the topology of level sets of the scalar field. Our algorithm computes the contour tree of a given scalar field and identifies subtrees that are similar. We define a robust similarity measure for comparing subtrees of the contour tree and use it to group similar subtrees together. Regions of the domain corresponding to subtrees that belong to a common group are extracted and reported to be symmetric. Identifying symmetry in scalar fields finds applications in visualization, data exploration, and feature detection. We describe two applications in detail: symmetry-aware transfer function design and symmetry-aware isosurface extraction.

Development of novel multiple quantummethodologies for the analyses of complex protonNMR spectra of scalar coupled spins

One of the significant advancements in Nuclear Magnetic Resonance spectroscopy (NMR) in combating the problem of spectral complexity for deriving the structure and conformational information is the incorporation of additional dimension and to spread the information content in a two dimensional space. This approach together with the manipulation of the dynamics of nuclear spins permitted the designing of appropriate pulse sequences leading to the evolution of diverse multidimensional NMR experiments. The desired spectral information can now be extracted in a simplified and an orchestrated manner. The indirect detection of multiple quantum (MQ) NMR frequencies is a step in this direction. The MQ technique has been extensively used in the study of molecules aligned in liquid crystalline media to reduce spectral complexity and to determine molecular geometries. Unlike in dipolar coupled systems, the size of the network of scalar coupled spins is not big in isotropic solutions and the MQ 1H detection is not routinely employed,although there are specific examples of spin topology filtering. In this brief review, we discuss our recent studies on the development and application of multiple quantum correlation and resolved techniques for the analyses of proton NMR spectra of scalar coupled spins.

Measurement and Applications of Long-Range Heteronuclear Scalar Couplings: Recent Experimental and Theoretical Developments

The use of long-range heteronuclear couplings, in association with 1H1H scalar couplings and NOE restraints, has acquired growing importance for the determination of the relative stereochemistry, and structural and conformational information of organic and biological molecules. However, the routine use of such couplings is hindered by the inherent difficulties in their measurement. Prior to the advancement in experimental techniques, both long-range homo- and heteronuclear scalar couplings were not easily accessible, especially for very large molecules. The development of a large number of multidimensional NMR experimental methodologies has alleviated the complications associated with the measurement of couplings of smaller strengths. Subsequent application of these methods and the utilization of determined J-couplings for structure calculations have revolutionized this area of research. Problems in organic, inorganic and biophysical chemistry have also been solved by utilizing the short- and long-range heteronuclear couplings. In this minireview, we discuss the advantages and limitations of a number of experimental techniques reported in recent times for the measurement of long-range heteronuclear couplings and a few selected applications of such couplings. This includes the study of medium- to larger-sized molecules in a variety of applications, especially in the study of hydrogen bonding in biological systems. The utilization of these couplings in conjunction with theoretical calculations to arrive at conclusions on the hyperconjugation, configurational analysis and the effect of the electronegativity of the substituents is also discussed.

Top-spin analysis of new scalar and tensor interactions in e(+) e (-) collisions with transverse beam polarization

The top polarization at the International Linear Collider (ILC) with transverse beam polarization is utilized in the process to probe interactions of the scalar and tensor type beyond the Standard Model and to disentangle their individual contributions. Confidence level limits of 90% are presented on the interactions with realistic integrated luminosity and are found to improve by an order of magnitude compared to the case when the spin of the top quark is not measured. Sensitivities of the order of a few times 10 (-aEuro parts per thousand 3) TeV (-aEuro parts per thousand 2) for real and imaginary parts of both scalar and tensor couplings at and 800 GeV with an integrated luminosity of 500 fb (-aEuro parts per thousand 1) and completely polarized beams are shown to be possible.

Selective excitation and detection of maximum quantum coherence of a group of scalar coupled protons in chiral molecules: an NMR experiment for enantiodiscrimination

The H-1 NMR spectroscopic discrimination of enantiomers in the solution state and the measurement of enantiomeric composition is most often hindered due to either very small chemical shift differences between the discriminated peaks or severe overlap of transitions from other chemically non-equivalent protons. In addition the use of chiral auxiliaries such as, crown ether and chiral lanthanide shift reagent may often cause enormous line broadening or give little degree of discrimination beyond the crown ether substrate ratio, hampering the discrimination. In circumventing such problems we are proposing the utilization of the difference in the additive values of all the chemical shifts of a scalar coupled spin system. The excitation and detection of appropriate highest quantum coherence yields the measurable difference in the frequencies between two transitions, one pertaining to each enantiomer in the maximum quantum dimension permitting their discrimination and the F-2 cross section at each of these frequencies yields an enantiopure spectrum. The advantage of the utility of the proposed method is demonstrated on several chiral compounds where the conventional one dimensional H-1 NMR spectra fail to differentiate the enantiomers.

Scalar field visualization via extraction of symmetric structures

Identifying symmetry in scalar fields is a recent area of research in scientific visualization and computer graphics communities. Symmetry detection techniques based on abstract representations of the scalar field use only limited geometric information in their analysis. Hence they may not be suited for applications that study the geometric properties of the regions in the domain. On the other hand, methods that accumulate local evidence of symmetry through a voting procedure have been successfully used for detecting geometric symmetry in shapes. We extend such a technique to scalar fields and use it to detect geometrically symmetric regions in synthetic as well as real-world datasets. Identifying symmetry in the scalar field can significantly improve visualization and interactive exploration of the data. We demonstrate different applications of the symmetry detection method to scientific visualization: query-based exploration of scalar fields, linked selection in symmetric regions for interactive visualization, and classification of geometrically symmetric regions and its application to anomaly detection.

Scalar transport in diffusion flame wrapped up by an air and fuel side vortex

The present work involves a computational study of soot (chosen as a scalar which is a primary pollutant source) formation and transport in a laminar acetylene diffusion flame perturbed by a convecting line vortex. The topology of soot contours resulting from flame vortex interactions has been investigated. More soot was produced when vortex was introduced from the air side in comparison to the fuel side. Also, the soot topography was spatially more diffuse in the case of air side vortex. The computational model was found to be in good agreement with the experimental work previously reported in the literature. The computational simulation enabled a study of various parameters like temperature, equivalence ratio and temperature gradient affecting the soot production and transport. Temperatures were found to be higher in the case of air side vortex in contrast to the fuel side one. In case of fuel side vortex, abundance of fuel in the vortex core resulted in fuel-rich combustion zone in the core and a more discrete soot topography. Besides, the overall soot production was observed to be low in the fuel side vortex. However, for the air side vortex, air abundance in the core resulted in higher temperatures and greater soot production. Probability density functions (PDFs) have been introduced to investigate the spatiotemporal variation of soot yield and transport and their dependence on temperature and acetylene concentration from statistical view point. In addition, the effect of flame curvature on soot production is also studied. The regions convex to fuel stream side witnessed thicker soot layer. All numerical simulations have been carried out on Fluent 6.3.26. (C) 2013 Elsevier Ltd. All rights reserved.

Detecting symmetry in scalar fields using augmented extremum graphs

Visualizing symmetric patterns in the data often helps the domain scientists make important observations and gain insights about the underlying experiment. Detecting symmetry in scalar fields is a nascent area of research and existing methods that detect symmetry are either not robust in the presence of noise or computationally costly. We propose a data structure called the augmented extremum graph and use it to design a novel symmetry detection method based on robust estimation of distances. The augmented extremum graph captures both topological and geometric information of the scalar field and enables robust and computationally efficient detection of symmetry. We apply the proposed method to detect symmetries in cryo-electron microscopy datasets and the experiments demonstrate that the algorithm is capable of detecting symmetry even in the presence of significant noise. We describe novel applications that use the detected symmetry to enhance visualization of scalar field data and facilitate their exploration.

Probing the flavor violating scalar top quark signal at the LHC

The Large Hadron Collider (LHC) has completed its run at 8 TeV with the experiments ATLAS and CMS having collected about 25 fb(-1) of data each. Discovery of a light Higgs boson coupled with lack of evidence for supersymmetry at the LHC so far, has motivated studies of supersymmetry in the context of naturalness with the principal focus being the third generation squarks. In this work, we analyze the prospects of the flavor violating decay mode (t) over tilde (1) -> c chi(0)(1) at 8 and 13 TeV center-of-mass energy at the LHC. This channel is also relevant in the dark matter context for the stop-coannihilation scenario, where the relic density depends on the mass difference between the lighter stop quark ((t) over tilde (1)) and the lightest neutralino (chi(0)(1)) states. This channel is extremely challenging to probe, especially for situations when the mass difference between the lighter stop quark and the lightest neutralino is small. Using certain kinematical properties of signal events we find that the level of backgrounds can be reduced substantially. We find that the prospect for this channel is limited due to the low production cross section for top squarks and limited luminosity at 8 TeV, but at the 13 TeV LHC with 100 fb(-1) luminosity, it is possible to probe top squarks with masses up to similar to 450 GeV. We also discuss how the sensitivity could be significantly improved by tagging charm jets.

Heteronuclear proton double quantum-carbon single quantum scalar correlation in solids

A new NMR experiment that exploits the advantages of proton double quantum (DQ) NMR through a proton DQ-carbon single quantum (SQ) correlation experiment in the solid state is proposed. Analogous to the previously proposed 2D H-1 (DQ)-C-13 refocused INEPT experiment (Webber et al., 2010), the correlation between H-1 and C-13 is achieved through scalar coupling evolution, while the double quantum coherence among protons is generated through dipolar couplings. However, the new experiment relies on C-13 transverse coherence for scalar transfer. The new experiment dubbed MAS-J-H-1 (DQ)-C-13-HMQC, is particularly suited for unlabeled molecules and can provide higher sensitivity than its INEPT counterpart. The experiment is applied to four different samples. (C) 2014 Elsevier Inc. All rights reserved.