Melting of an Anchored Bilayer: Molecular Dynamics Simulations of the Structural Transition in (CnH2n+1NH3)(2)PbI4 (n=12, 14, 16, 18)

The thermally driven Structural phase transition in the organic-inorganic hybrid perovskite (CnH2n+1NH3)(2)PbI4 has been investigated using molecular dynamics (MD) simulations. This system consists of positively charged alkyl-amine chains anchored to a rigid negatively charged PbI4 sheet with the chains organized as bilayers with a herringbone arrangement. Atomistic simulations were performed using ail isothermal-isobaric ensemble over a wide temperature range from 65 to 665 K for different alkyl chain lengths, n = 12, 14, 16, and 18. The simulations are able to reproduce the essential Features of the experimental observations of this system, including the existence of a transition, the linear variation of the transition temperature with alkyl chain length, and the expansion of the bilayer thickness at the transition. By use of the distance fluctuation Criteria, it is Shown that the transition is associated With a Melting of the alkyl chains of the anchored bilayer. Ail analysis of the conformation of the alkyl chains shows increased disorder in the form of gauche defects above due melting transition. Simulations also show that the melting transition is characterized by the complete disappearance of all-trans alkyl chains in the anchored bilayer, in agreement with experimental observations. A conformationally disordered chain has a larger effective cross-sectional area, and above due transition a uniformly tilted arrangement of the anchored chains call no longer be Sustained. At the melt the angular distribution of the orientation of the chains are 110 longer uniform; the chains are splayed allowing for increased space for individual chains of the anchored bilayer. This is reflected in a sharp rise in the ratio of the mean head-to-head to tail-to-tail distance of the chains of the bilayer at the transition resulting in in expansion of the bilayer thickness. The present MD simulations provide a simple explanation as to how changes in conformation of individual alkyl-chains gives rise to the observed increase in the interlayer lattice spacing of (CnH2n+1NH3)(2)PbI4 at the melting transition.

Scale-up criteria of square tank surface aerator

Oxygen transfer rate and the corresponding power requirement to operate the rotor are vital for design and scale-up of surface aerators. Present study develops simulation or scale-up criterion correlating the oxygen transsimulation fer coefficient and power number along with a parameter governing theoretical power per unit volume (X, which is defined as equal to (FR1/3)-R-4/3, where F and R are impellers' Fronde and Reynolds number, respectively). Based on such scale-up criteria, design considerations are developed to save energy requirements while designing square tank surface aerators. It has been demonstrated that energy can be saved substantially if the aeration tanks are run at relatively higher input powers. It is also demonstrated that smaller sized tanks are more energy conservative and economical when compared to big sized tanks, while aerating the same volume of water, and at the same time by maintaining a constant input power in all the tanks irrespective of their size. An example illustrating how energy can be reduced while designing different sized aerators is given. The results presented have a wide application in biotechnology and bioengineering areas with a particular emphasis on the design of appropriate surface aeration systems.

Scale-up criteria of square tank surface aerator

Oxygen transfer rate and the corresponding power requirement to operate the rotor are vital for design and scale-up of surface aerators. Present study develops simulation or scale-up criterion correlating the oxygen transsimulation fer coefficient and power number along with a parameter governing theoretical power per unit volume (X, which is defined as equal to (FR1/3)-R-4/3, where F and R are impellers' Fronde and Reynolds number, respectively). Based on such scale-up criteria, design considerations are developed to save energy requirements while designing square tank surface aerators. It has been demonstrated that energy can be saved substantially if the aeration tanks are run at relatively higher input powers. It is also demonstrated that smaller sized tanks are more energy conservative and economical when compared to big sized tanks, while aerating the same volume of water, and at the same time by maintaining a constant input power in all the tanks irrespective of their size. An example illustrating how energy can be reduced while designing different sized aerators is given. The results presented have a wide application in biotechnology and bioengineering areas with a particular emphasis on the design of appropriate surface aeration systems.

Investigations of the scaling criteria for a mild combustion burner

In this paper, a new strategy for scaling burners based on "mild combustion" is evolved and adopted to scaling a burner from 3 to a 150 kW burner at a high heat release Late of 5 MW/m(3) Existing scaling methods (constant velocity, constant residence time, and Cole's procedure [Proc. Combust. Inst. 28 (2000) 1297]) are found to be inadequate for mild combustion burners. Constant velocity approach leads to reduced heat release rates at large sizes and constant residence time approach in unacceptable levels of pressure drop across the system. To achieve mild combustion at high heat release rates at all scales, a modified approach with high recirculation is adopted in the present studies. Major geometrical dimensions are scaled as D similar to Q(1/3) with an air injection velocity of similar to 100 m/s (Delta p similar to 600 mm water gauge). Using CFD support, the position of air injection holes is selected to enhance the recirculation rates. The precise role of secondary air is to increase the recirculation rates and burn LIP the residual CO in the downstream. Measurements of temperature and oxidizer concentrations inside 3 kW, 150 kW burner and a jet flame are used to distinguish the combustion process in these burners. The burner can be used for a wide range of fuels from LPG to producer gas as extremes. Up to 8 dB of noise level reduction is observed in comparison to the conventional combustion mode. Exhaust NO emissions below 26 and 3 ppm and temperatures 1710 and 1520 K were measured for LPG and producer gas when the burner is operated at stoichiometry. (c) 2004 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

Multi-criteria seismic hazard evaluation for Bangalore city, India

Different seismic hazard components pertaining to Bangalore city,namely soil overburden thickness, effective shear-wave velocity, factor of safety against liquefaction potential, peak ground acceleration at the seismic bedrock, site response in terms of amplification factor, and the predominant frequency, has been individually evaluated. The overburden thickness distribution, predominantly in the range of 5-10 m in the city, has been estimated through a sub-surface model from geotechnical bore-log data. The effective shear-wave velocity distribution, established through Multi-channel Analysis of Surface Wave (MASW) survey and subsequent data interpretation through dispersion analysis, exhibits site class D (180-360 m/s), site class C (360-760 m/s), and site class B (760-1500 m/s) in compliance to the National Earthquake Hazard Reduction Program (NEHRP) nomenclature. The peak ground acceleration has been estimated through deterministic approach, based on the maximum credible earthquake of M-W = 5.1 assumed to be nucleating from the closest active seismic source (Mandya-Channapatna-Bangalore Lineament). The 1-D site response factor, computed at each borehole through geotechnical analysis across the study region, is seen to be ranging from around amplification of one to as high as four times. Correspondingly, the predominant frequency estimated from the Fourier spectrum is found to be predominantly in range of 3.5-5.0 Hz. The soil liquefaction hazard assessment has been estimated in terms of factor of safety against liquefaction potential using standard penetration test data and the underlying soil properties that indicates 90% of the study region to be non-liquefiable. The spatial distributions of the different hazard entities are placed on a GIS platform and subsequently, integrated through analytical hierarchal process. The accomplished deterministic hazard map shows high hazard coverage in the western areas. The microzonation, thus, achieved is envisaged as a first-cut assessment of the site specific hazard in laying out a framework for higher order seismic microzonation as well as a useful decision support tool in overall land-use planning, and hazard management. (C) 2010 Elsevier Ltd. All rights reserved.

A Framework for Classification of Prokaryotic Protein Kinases

Background:Overwhelming majority of the Serine/Threonine protein kinases identified by gleaning archaeal and eubacterial genomes could not be classified into any of the well known Hanks and Hunter subfamilies of protein kinases. This is owing to the development of Hanks and Hunter classification scheme based on eukaryotic protein kinases which are highly divergent from their prokaryotic homologues. A large dataset of prokaryotic Serine/Threonine protein kinases recognized from genomes of prokaryotes have been used to develop a classification framework for prokaryotic Ser/Thr protein kinases. Methodology/Principal Findings: We have used traditional sequence alignment and phylogenetic approaches and clustered the prokaryotic kinases which represent 72 subfamilies with at least 4 members in each. Such a clustering enables classification of prokaryotic Ser/Thr kinases and it can be used as a framework to classify newly identified prokaryotic Ser/Thr kinases. After series of searches in a comprehensive sequence database we recognized that 38 subfamilies of prokaryotic protein kinases are associated to a specific taxonomic level. For example 4, 6 and 3 subfamilies have been identified that are currently specific to phylum proteobacteria, cyanobacteria and actinobacteria respectively. Similarly subfamilies which are specific to an order, sub-order, class, family and genus have also been identified. In addition to these, we also identify organism-diverse subfamilies. Members of these clusters are from organisms of different taxonomic levels, such as archaea, bacteria, eukaryotes and viruses.Conclusion/Significance: Interestingly, occurrence of several taxonomic level specific subfamilies of prokaryotic kinases contrasts with classification of eukaryotic protein kinases in which most of the popular subfamilies of eukaryotic protein kinases occur diversely in several eukaryotes. Many prokaryotic Ser/Thr kinases exhibit a wide variety of modular organization which indicates a degree of complexity and protein-protein interactions in the signaling pathways in these microbes.

Time-Domain Criteria For L2-Stability Of Nonstationary Feedback-Systems

Criteria for the L2-stability of linear and nonlinear time-varying feedback systems are given. These are conditions in the time domain involving the solution of certain associated matrix Riccati equations and permitting the use of a very general class of L2-operators as multipliers.

A Comparative Study of Aromaticity in Substituted Tetracyclic and Hexacyclic Thiophenes

We have studied the nature of aromaticity in expanded porphyrinic analogues of thiophenes formed by four and six thiophenes. Using density functional theory (DFT) we have analyzed the aromaticity of both the macrocycle and individual molecular fragments. We find paramagnetic annulenic ring currents in the case of tetracyclic molecules and diamagnetic annulenic ring currents for hexacyclic molecules. We have also studied the effect of substitution of benzene rings within the macrocycle. We find that as the number of benzene rings is increased the aromaticity increases for tetracyclic systems and decreases for hexacyclic systems. All the results have been analyzed with various microscopic parameters, including geometry, excitation gap, and NMR criteria.

Comparison of Multiclass SVM Classification Methods to Use in a Supportive System for Distance Relay Coordination

This paper aims at evaluating the methods of multiclass support vector machines (SVMs) for effective use in distance relay coordination. Also, it describes a strategy of supportive systems to aid the conventional protection philosophy in combating situations where protection systems have maloperated and/or information is missing and provide selective and secure coordinations. SVMs have considerable potential as zone classifiers of distance relay coordination. This typically requires a multiclass SVM classifier to effectively analyze/build the underlying concept between reach of different zones and the apparent impedance trajectory during fault. Several methods have been proposed for multiclass classification where typically several binary SVM classifiers are combined together. Some authors have extended binary SVM classification to one-step single optimization operation considering all classes at once. In this paper, one-step multiclass classification, one-against-all, and one-against-one multiclass methods are compared for their performance with respect to accuracy, number of iterations, number of support vectors, training, and testing time. The performance analysis of these three methods is presented on three data sets belonging to training and testing patterns of three supportive systems for a region and part of a network, which is an equivalent 526-bus system of the practical Indian Western grid.

A non-orthogonal distributed space-time coded protocol - Part 1:Signal model and design criteria

In this two-part series of papers, a generalized non-orthogonal amplify and forward (GNAF) protocol which generalizes several known cooperative diversity protocols is proposed. Transmission in the GNAF protocol comprises of two phases - the broadcast phase and the cooperation phase. In the broadcast phase, the source broadcasts its information to the relays as well as the destination. In the cooperation phase, the source and the relays together transmit a space-time code in a distributed fashion. The GNAF protocol relaxes the constraints imposed by the protocol of Jing and Hassibi on the code structure. In Part-I of this paper, a code design criteria is obtained and it is shown that the GNAF protocol is delay efficient and coding gain efficient as well. Moreover GNAF protocol enables the use of sphere decoders at the destination with a non-exponential Maximum likelihood (ML) decoding complexity. In Part-II, several low decoding complexity code constructions are studied and a lower bound on the Diversity-Multiplexing Gain tradeoff of the GNAF protocol is obtained.

Optimal reactive power dispatch based on voltage stability criteria in a large power system with AC/DC and FACTs devices

An algorithm for optimal allocation of reactive power in AC/DC system using FACTs devices, with an objective of improving the voltage profile and also voltage stability of the system has been presented. The technique attempts to utilize fully the reactive power sources in the system to improve the voltage stability and profile as well as meeting the reactive power requirements at the AC-DC terminals to facilitate the smooth operation of DC links. The method involves successive solution of steady-state power flows and optimization of reactive power control variables with Unified Power Flow Controller (UPFC) using linear programming technique. The proposed method has been tested on a real life equivalent 96-bus AC and a two terminal DC system under normal and contingency conditions.

Classification of magnetic resonance brain images using wavelets as input to support vector machine and neural network

In this paper. we propose a novel method using wavelets as input to neural network self-organizing maps and support vector machine for classification of magnetic resonance (MR) images of the human brain. The proposed method classifies MR brain images as either normal or abnormal. We have tested the proposed approach using a dataset of 52 MR brain images. Good classification percentage of more than 94% was achieved using the neural network self-organizing maps (SOM) and 98% front support vector machine. We observed that the classification rate is high for a Support vector machine classifier compared to self-organizing map-based approach.

Magnetotransport of Dirac fermions on the surface of a topological insulator

We study the properties of Dirac fermions on the surface of a topological insulator in the presence of crossed electric and magnetic fields. We provide an exact solution to this problem and demonstrate that, in contrast to their counterparts in graphene, these Dirac fermions allow relative tuning of the orbital and Zeeman effects of an applied magnetic field by a crossed electric field along the surface. We also elaborate and extend our earlier results on normal-metal-magnetic film-normal metal (NMN) and normal-metal-barrier-magnetic film (NBM) junctions of topological insulators [S. Mondal, D. Sen, K. Sengupta, and R. Shankar, Phys. Rev. Lett. 104, 046403 (2010)]. For NMN junctions, we show that for Dirac fermions with Fermi velocity vF, the transport can be controlled using the exchange field J of a ferromagnetic film over a region of width d. The conductance of such a junction changes from oscillatory to a monotonically decreasing function of d beyond a critical J which leads to the possible realization of magnetic switches using these junctions. For NBM junctions with a potential barrier of width d and potential V-0, we find that beyond a critical J, the criteria of conductance maxima changes from chi=eV(0)d/h upsilon(F)=n pi to chi=(n+1/2)pi for integer n. Finally, we compute the subgap tunneling conductance of a normal-metal-magnetic film-superconductor junctions on the surface of a topological insulator and show that the position of the peaks of the zero-bias tunneling conductance can be tuned using the magnetization of the ferromagnetic film. We point out that these phenomena have no analogs in either conventional two-dimensional materials or Dirac electrons in graphene and suggest experiments to test our theory.

Polarization Characteristics of Porous Electrode Systems with Adsorbed Intermediates Participating in the Electrode Reaction

Current-potential relationships are derived for porous electrode systems following a homogeneous model and whenadsorbed intermediates participate in the electrode reaction. Limiting Tafel slopes were deduced and compared with thecorresponding behavior on planar electrode systems. The theoretical results showed doubling of Tafel slopes when theslow-step is a charge-transfer reaction and a nonlogarithmic current-voltage behavior when the slow-step is a chemical reaction.Comparison of the experimental results with theory for the case of oxygen reduction on carbon surfaces in alkalinemedia indicates that a slow chemical reaction following the initial charge-transfer reaction to be the likely rate-controllingstep. Theoretical relationships are utilized to determine the exchange current density and the surface coverage by the adsorbedintermediates during the course of oxygen reduction from alkaline solutions on "carbon." Tafel slope measurementson planar and porous electrodes for the same reaction are suggested as one of the diagnostic criteria for elucidatingthe mechanistic pathways of electrochemical reactions.

A Comparative Study of Liapunov Stability Analyses of Flexible Damped Satellites

A literal Liapunov stability analysis of a spacecraft with flexible appendages often requires a division of the associated dynamic potential into as many dependent parts as the number of appendages. First part of this paper exposes the stringency in the stability criteria introduced by such a division and shows it to be removable by a “reunion policy.” The policy enjoins the analyst to piece together the sets of criteria for each part. Employing reunion the paper then compares four methods of the Liapunov stability analysis of hybrid dynamical systems illustrated by an inertially coupled, damped, gravity stabilized, elastic spacecraft with four gravity booms having tip masses and a damper rod, all skewed to the orbital plane. The four methods are the method of test density function, assumed modes, and two and one-integral coordinates. Superiority of one-integral coordinate approach is established here. The design plots demonstrate how elastic effects delimit the satellite boom length.