Space charge analysis in enamelled wires by using thermally stimulated depolarization current (TSDC)

This paper reports on measurements of thermally stimulated depolarization current (TSDC) that is applied to characterize changes in the large motors and generators enamelled wires that have been exposed to aging under steep-front pulse voltage waveforms. The thermoelectrets are prepared at various polarizing fields, E_P, and measurements of TSDC are carried out both as a function of time and temperature over the range of 23–200 °C. In addition, various TSDC parameters such as activation energy, ?_a, characteristic relaxation time, τ and the released charge, Q during the relaxation process have been determined by applying initial rise method. The experimental results for TSDC spectra of wire specimens have shown that the total stored charge in the insulation bulk increases significantly, as the number of insulation layers increases on the wire. The reason for such a higher concentration of trapped charges is more likely due to the presence of a broad distribution of the traps, which are occupied by the injected charges.     

Diphenylmethane-mediated transmethylation of methylbenzenes over H-zeolites

Despite their vital roles in the catalytic cycle for toluene disproportionation, diphenylmethane (DPM)-type compounds have never been directly detected or proved to be true reaction intermediates from experimental techniques. In this report, we provide unprecedented insights into the DPM-mediated reaction mechanism, by demonstrating the build-up of DPM species inside the zeolite pores and following their decomposition. It can be stated that, despite their bulkiness, (di)methylated DPM species may indeed be formed at high concentrations in the ZSM-5 channels when toluene is reacted. The dimethyl-DPM species are unstable when present in the zeolite voids and decompose under a concomitant evolution of xylene at 200 degrees C.     

Synthesis of solid solutions of Mn and Bi substituted V2O5 and substitutional effect in structural and optoelectronic behavior

V₂O₅ is an attractive material with enormous technological applications such as cathode material in lithium batteries and electrochromic displays. Mn and Bi substitution in vanadium pentoxide (V₂O₅) was done by conventional solid state reaction technique with different composition. The chemical composition, structural and optical properties were investigated employing different techniques, such as XRD, SEM and UV-Vis Spectra. XRD studies exhibit the predominant (0 0 1) peak of orthorhombic phase. SEM image shows the uniformity of the material synthesized. Variable transmittance is exhibited by samples doped with different percentages of dopants. The dielectric property studies and ac conductivity measurements were carried out by Hioki LCR Hi-Tester.     

On the continuity of residuals of triangular norms

In this work a long-standing problem related to the continuity of R-implications, i.e., implications obtained as the residuum of t-norms, has been solved. A complete characterization of the class of continuous R-implications obtained from any arbitrary t-norm is given. In particular, it is shown that an R-implication I_T is continuous if and only if T is a nilpotent t-norm. Using this result, the exact intersection between the continuous subsets of R-implications and (S,N)-implications has been determined, by showing that the only continuous (S,N)-implication that is also an R-implication obtained from any t-norm, not necessarily left-continuous, is the ?ukasiewicz implication up to an isomorphism.     

Weak complemented and weak invertible elements in <Emphasis Type="Italic">C</Emphasis>-lattices

In this paper, we prove that an indecomposable M-lattice is either a principal element domain or a special principal element lattice. Next, we introduce weak complemented elements and characterize reduced M-lattices in terms of weak complemented elements. We also study weak invertible elements and locally weak invertible elements in C-lattices and characterize reduced Prüfer lattices, WI-lattices, reduced almost principal element lattices, and reduced principal element lattices in terms of locally weak invertible elements.     

Synthesis and Antimicrobial Activity of N‐Aryl‐4‐(cyano/alkoxycarbonyl)‐5‐(pyridin‐3‐yl)‐1H/3H‐1,2,3‐triazole Derivatives

A convenient synthesis of a new series of N‐aryl‐5‐(pyridin‐3‐yl)‐1H/3H‐1,2,3‐triazole‐4‐carbonitriles and alkyl N‐aryl‐5‐(pyridin‐3‐yl)‐1H/3H‐1,2,3‐triazole‐4‐carboxylic acid esters is reported. The newly synthesized 5‐(pyridin‐3‐yl)‐1,2,3‐triazole derivatives are evaluated for their antibacterial and antifungal activity. Some of these triazole derivatives have exhibited moderate antimicrobial activity.     

A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets

We report here a new and fast approach [Transferable Partial Atomic Charge Model (TPACM4)-upto four bonds] for deriving the partial atomic charges of small molecules for use in protein/DNA-ligand docking and scoring. We have created a look-up table of 5302 atom types to cover the chemical space of C, H, O, N, S, P, F, Cl, and Br atoms in small molecules together with their quantum mechanical RESP fit charges. The atom types defined span diverse plausible chemical environments of each atom in a molecule. The partial charge on any atom in a given molecule is then assigned by a reference to the look-up table. We tested the sensitivity of the TPACM4 partial charges in estimates of hydrogen bond dimers energies, solvation free energies and protein-ligand binding free energies. An average error ±1.11 kcal/mol and a correlation coefficient of 0.90 is obtained in the calculated protein-ligand binding free energies vis-à-vis an RMS error of ±1.02 kcal/mol and a correlation coefficient of 0.92 obtained with RESP fit charges in comparison to experiment. Similar accuracies are realized in predictions of hydrogen bond energies and solvation free energies of small molecules. For a molecule containing 50-55 atoms, the method takes on the order of milliseconds on a single processor machine to assign partial atomic charges. The TPACM4 programme has been web-enabled and made freely accessible at http://www.scfbio-iitd.res.in/software/drugdesign/charge.jsp.     

AADS--an automated active site identification, docking, and scoring protocol for protein targets based on physicochemical descriptors

We report here a robust automated active site detection, docking, and scoring (AADS) protocol for proteins with known structures. The active site finder identifies all cavities in a protein and scores them based on the physicochemical properties of functional groups lining the cavities in the protein. The accuracy realized on 620 proteins with sizes ranging from 100 to 600 amino acids with known drug active sites is 100% when the top ten cavity points are considered. These top ten cavity points identified are then submitted for an automated docking of an input ligand/candidate molecule. The docking protocol uses an all atom energy based Monte Carlo method. Eight low energy docked structures corresponding to different locations and orientations of the candidate molecule are stored at each cavity point giving 80 docked structures overall which are then ranked using an effective free energy function and top five structures are selected. The predicted structure and energetics of the complexes agree quite well with experiment when tested on a data set of 170 protein-ligand complexes with known structures and binding affinities. The AADS methodology is implemented on an 80 processor cluster and presented as a freely accessible, easy to use tool at http://www.scfbio-iitd.res.in/dock/ActiveSite_new.jsp .     

Optimization-based Distribution Planning for Consumer Electronic Items

This paper describes the application of network modeling and optimization for short-term distribution planning in an Indian electronica firm. The company has three production centres, each comprising several factories. Each day, it ships finished product from the three production centres to 23 distribution centres (namely, its branches and sub-branches) spread all over the country. The present problem may be stated as: given the planned production quantity at each production centre and the estimated demand at each distribution centre for each week of a given month, specify the quantities to be dispatched from each production centre to the various distribution centres in each week of the month. The problem is modelled as a multi-period, minimum-cost, network flow model for each product item. The paper also discusses the implementation and actual use of the model for monthly distribution planning at the company.