Molecular topology of three ring nematogens from C-13-H-1 dipolar couplings

Molecules in their liquid crystalline phase undergo rotational motion about the long axis of the molecule and the shape adopted by the rotating molecule plays an important role in influencing the mesophase morphology. In this context, obtaining the topology and the relative orientation of the different sub-units are important steps. For studying the liquid crystalline phase, C-13 NMR spectroscopy is a convenient method and for certain specifically designed nematogens, 2-dimensional separated local field (2D-SLF) NMR spectroscopy provides a particularly simple and straightforward means of arriving at the molecular topology. We demonstrate this approach on two three ring based nematogens designed with a phenyl or a thiophene ring at one of the termini. From the C-13-H-1 dipolar couplings of the terminal carbon obtained using the 2D-SLF NMR technique, the order parameter of the local symmetry axis of the terminal phenyl ring as well as of the long molecular axis could be easily estimated. For the thiophene nematogen, the lack of symmetry of the thiophene moiety necessitates some additional computational steps. The results indicate that the thiophene unit has its local ordering axis oriented away from the long molecular axis by a small angle, consistent with a bent structure expected in view of the thiophene geometry. The experiment also demonstrates the ability of 2D-SLF NMR to provide high resolution spectra by separation of several overlapped resonances in terms of their C-13-H-1 dipolar couplings. The results are consistent with a rod-like topology of the core of the investigated mesogens. The investigation demonstrates the potential of 2D-SLF NMR C-13 spectroscopy for obtaining atomistic level information and its utility for topological studies of different mesogens.

Flexible implementation of power system corrective topology control

This paper proposes a novel decision making framework for optimal transmission switching satisfying the AC feasibility, stability and circuit breaker (CB) reliability requirements needed for practical implementation. The proposed framework can be employed as a corrective tool in day to day operation planning scenarios in response to potential contingencies. The switching options are determined using an efficient heuristic algorithm based on DC optimal power flow, and are presented in a multi-branch tree structure. Then, the AC feasibility and stability checks are conducted and the CB condition monitoring data are employed to perform a CB reliability and line availability assessment. Ultimately, the operator will be offered multiple AC feasible and stable switching options with associated benefits. The operator can use this information, other operating conditions not explicitly considered in the optimization, and his/her own experience to implement the best and most reliable switching action(s). The effectiveness of the proposed approach is validated on the IEEE-118 bus test system. (C) 2015 Elsevier B.V. All rights reserved.

MS3ALIGN: an efficient molecular surface aligner using the topology of surface curvature

Background: Aligning similar molecular structures is an important step in the process of bio-molecular structure and function analysis. Molecular surfaces are simple representations of molecular structure that are easily constructed from various forms of molecular data such as 3D atomic coordinates (PDB) and Electron Microscopy (EM) data. Methods: We present a Multi-Scale Morse-Smale Molecular-Surface Alignment tool, MS3ALIGN, which aligns molecular surfaces based on significant protrusions on the molecular surface. The input is a pair of molecular surfaces represented as triangle meshes. A key advantage of MS3ALIGN is computational efficiency that is achieved because it processes only a few carefully chosen protrusions on the molecular surface. Furthermore, the alignments are partial in nature and therefore allows for inexact surfaces to be aligned. Results: The method is evaluated in four settings. First, we establish performance using known alignments with varying overlap and noise values. Second, we compare the method with SurfComp, an existing surface alignment method. We show that we are able to determine alignments reported by SurfComp, as well as report relevant alignments not found by SurfComp. Third, we validate the ability of MS3ALIGN to determine alignments in the case of structurally dissimilar binding sites. Fourth, we demonstrate the ability of MS3ALIGN to align iso-surfaces derived from cryo-electron microscopy scans. Conclusions: We have presented an algorithm that aligns Molecular Surfaces based on the topology of surface curvature. Awebserver and standalone software implementation of the algorithm available at http://vgl.serc.iisc.ernet. in/ms3align.

Reduced common-mode voltage operation of a new seven-level hybrid multilevel inverter topology with a single DC voltage source

In this study, analysis of extending the linear modulation range of a zero common-mode voltage (CMV) operated n-level inverter by allowing reduced CMV switching is presented. A new hybrid seven-level inverter topology with a single DC supply is also presented in this study and inverter operation for zero and reduced CMV is analysed. Each phase of the inverter is realised by cascading two three-level flying capacitor inverters with a half-bridge module in between. Proposed inverter topology is operated with zero CMV for modulation index <86% and is operated with a CMV magnitude of V-dc/18 to extend the modulation range up to 96%. Experimental results are presented for zero CMV operation and for reduced common voltage operation to extend the linear modulation range. A capacitor voltage balancing algorithm is designed utilising the pole voltage redundancies of the inverter, which works for every sampling instant to correct the capacitor voltage irrespective of load power factor and modulation index. The capacitor voltage balancing algorithm is tested for different modulation indices and for various transient conditions, to validate the proposed topology.

Streamline topology and dilute particle dynamics in a Karman vortex street flow

Three types of streamline topology in a Karman vortex street flow are shown under the variation of spatial parameters. For the motion of dilute particles in the Karman vortex street flow, there exist a route of bifurcation to a chaotic orbit and more attractors in a bifurcation diagram for the proportion of particle density to fluid density. Along with the increase of spatial parameters in the flow field, the bifurcation process is suspended, as well as more and more attractors emerge. In the motion of dilute particles, a drag term and gravity term dominate and result in the bifurcation phenomenon.