Relaxation and jump dynamics of water at the mica interface

The orientational relaxation dynamics of water confined between mica surfaces is investigated using molecular dynamics simulations. The study illustrates the wide heterogeneity that exists in the dynamics of water adjacent to a strongly hydrophilic surface such as mica. Analysis of the survival probabilities in different layers is carried out by normalizing the corresponding relaxation times with bulk water layers of similar thickness. A 10-fold increase in the survival times is observed for water directly in contact with the mica surface and a non-monotonic variation in the survival times is observed moving away from the mica surface to the bulk-like interior. The orientational relaxation time is highest for water in the contact layer, decreasing monotonically away from the surface. In all cases the ratio of the relaxation times of the 1st and 2nd rank Legendre polynomials of the HH bond vector is found to lie between 1.5 and 1.9 indicating that the reorientational relaxation in the different water layers is governed by jump dynamics. The orientational dynamics of water in the contact layer is particularly novel and is found to undergo distinct two-dimensional hydrogen bond jump reorientational dynamics with an average waiting time of 4.97 ps. The waiting time distribution is found to possess a long tail extending beyond 15 ps. Unlike previously observed jump dynamics in bulk water and other surfaces, jump events in the mica contact layer occur between hydrogen bonds formed by the water molecule and acceptor oxygens on the mica surface. Despite slowing down of the water orientational relaxation near the surface, life-times of water in the hydration shell of the K ion are comparable to that observed in bulk salt solutions. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4717710]

Scheduling identical parallel machines with machine eligibility restrictions to minimize total weighted flowtime in automobile gear manufacturing

In this paper, we address a scheduling problem for minimizing total weighted flowtime, observed in automobile gear manufacturing. Specifically, the bottleneck operation of the pre-heat treatment stage of gear manufacturing process has been dealt with in scheduling. Many real-life scenarios like unequal release times, sequence dependent setup times, and machine eligibility restrictions have been considered. A mathematical model taking into account dynamic starting conditions has been proposed. The problem is derived to be NP-hard. To approach the problem, a few heuristic algorithms have been proposed. Based on planned computational experiments, the performance of the proposed heuristic algorithms is evaluated: (a) in comparison with optimal solution for small-size problem instances and (b) in comparison with the estimated optimal solution for large-size problem instances. Extensive computational analyses reveal that the proposed heuristic algorithms are capable of consistently yielding near-statistically estimated optimal solutions in a reasonable computational time.

In Situ Electrochemical Polymerization at Air-Water Interface: Surface-Pressure-Induced, Graphene-Oxide-Assisted Preferential Orientation of Polyaniline

In situ electrochemical polymerization of aniline in a Langmuir trough under applied surface pressure assists in the preferential orientation of polyaniline (PANI) in planar polaronic structure. Exfoliated graphene oxide (EGO) spread on water surface is used to bring anilinium cations present in the subphase to air-water interface through electrostatic interactions. Subsequent electrochemical polymerization of aniline under applied surface pressure in the Schaefer mode results in EGO/PANT composite with PANT in planar polaronic form. The orientation of PANI is confirmed by electrochemical and Raman spectroscopic studies. This technique opens up possibilities of 2-D polymerization at the air-water interface. Electrochemical sensing of hydrogen peroxide is used to differentiate the activity of planar and coiled forms of PANI toward electrocatalytic reactions.

Design for sustainability: The role of CAD

The term design in this paper particularly refers to the process (verb) and less-to the outcome or product. Design comprises a complex set of activities today involving both man and machine. Sustainability is a fundamental paradigm and carries significance in any process, natural or manmade, and its outcome. In simple terms, sustainability implies a state of sustainable living, viz, health and continuity, nurtured by diversity and evolution (innovations) in an ever-changing world. Design, in a similar line, has been comprehensively investigated and its current manifestations including design-aids (Computer Aided Design) have been evaluated in terms of sustainability. The paper investigates the rationale of sustainability to design as a whole - its purpose, its adoption in the natural world, its relevance to humankind and the technologies involved. Throughout its history, technology has been used to aid design. But in the current context of advanced algorithms and computational capacity, design no longer remains an exclusively animate faculty. Given this scenario, investigating sustainability in the light of advanced design aids such as CAD becomes pertinent. Considering that technology plays a part in design activities, the paper explores where technology must play a part and to what degree amongst the various activities that comprise design. The study includes an examination of the morphology of design and the development of a systems-thinking integrated forecasting model to evaluate the implications of CAD tools in design and sustainability. The results of the study along with a broad range of recommendations have been presented. (c) 2012 Elsevier Ltd. All rights reserved.

Decentralized linear quadratic power system stabilizers for multi-machine power systems

Linear quadratic stabilizers are well-known for their superior control capabilities when compared to the conventional lead-lag power system stabilizers. However, they have not seen much of practical importance as the state variables are generally not measurable; especially the generator rotor angle measurement is not available in most of the power plants. Full state feedback controllers require feedback of other machine states in a multi-machine power system and necessitate block diagonal structure constraints for decentralized implementation. This paper investigates the design of Linear Quadratic Power System Stabilizers using a recently proposed modified Heffron-Phillip's model. This model is derived by taking the secondary bus voltage of the step-up transformer as reference instead of the infinite bus. The state variables of this model can be obtained by local measurements. This model allows a coordinated linear quadratic control design in multi machine systems. The performance of the proposed controller has been evaluated on two widely used multi-machine power systems, 4 generator 10 bus and 10 generator 39 bus systems. It has been observed that the performance of the proposed controller is superior to that of the conventional Power System Stabilizers (PSS) over a wide range of operating and system conditions.

Structural and mechanistic investigations on Salmonella typhimurium acetate kinase (AckA): identification of a putative ligand binding pocket at the dimeric interface

Background: Bacteria such as Escherichia coli and Salmonella typhimurium can utilize acetate as the sole source of carbon and energy. Acetate kinase (AckA) and phosphotransacetylase (Pta), key enzymes of acetate utilization pathway, regulate flux of metabolites in glycolysis, gluconeogenesis, TCA cycle, glyoxylate bypass and fatty acid metabolism. Results: Here we report kinetic characterization of S. typhimurium AckA (StAckA) and structures of its unliganded (Form-I, 2.70 angstrom resolution) and citrate-bound (Form-II, 1.90 angstrom resolution) forms. The enzyme showed broad substrate specificity with k(cat)/K-m in the order of acetate > propionate > formate. Further, the K-m for acetyl-phosphate was significantly lower than for acetate and the enzyme could catalyze the reverse reaction (i.e. ATP synthesis) more efficiently. ATP and Mg2+ could be substituted by other nucleoside 5'-triphosphates (GTP, UTP and CTP) and divalent cations (Mn2+ and Co2+), respectively. Form-I StAckA represents the first structural report of an unliganded AckA. StAckA protomer consists of two domains with characteristic beta beta beta alpha beta alpha beta alpha topology of ASKHA superfamily of proteins. These domains adopt an intermediate conformation compared to that of open and closed forms of ligand-bound Methanosarcina thermophila AckA (MtAckA). Spectroscopic and structural analyses of StAckA further suggested occurrence of inter-domain motion upon ligand-binding. Unexpectedly, Form-II StAckA structure showed a drastic change in the conformation of residues 230-300 compared to that of Form-I. Further investigation revealed electron density corresponding to a citrate molecule in a pocket located at the dimeric interface of Form-II StAckA. Interestingly, a similar dimeric interface pocket lined with largely conserved residues could be identified in Form-I StAckA as well as in other enzymes homologous to AckA suggesting that ligand binding at this pocket may influence the function of these enzymes. Conclusions: The biochemical and structural characterization of StAckA reported here provides insights into the biochemical specificity, overall fold, thermal stability, molecular basis of ligand binding and inter-domain motion in AckA family of enzymes. Dramatic conformational differences observed between unliganded and citrate-bound forms of StAckA led to identification of a putative ligand-binding pocket at the dimeric interface of StAckA with implications for enzymatic function.

Relation between the work function and Young's modulus of RhSi and estimate of Schottky-barrier height at RhSi/Si interface: An ab-initio study

Density-functional calculations are performed to explore the relationship between the work function and Young's modulus of RhSi, and to estimate the p-Schottky-barrier height (SBH) at the Si/RhSi(010) interface. It is shown that the Young's modulus and the workfunction of RhSi satisfy the generic sextic relation, proposed recently for elemental metals. The calculated p-SBH at the Si/RhSi interface is found to differ only by 0.04 eV in opposite limits, viz., no-pinning and strong pinning. We find that the p-SBH is reduced as much as by 0.28 eV due to vacancies at the interface. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4761994]

Smart Network Interface Selection for E-DTNs

We implement two energy models that accurately and comprehensively estimates the system energy cost and communication energy cost for using Bluetooth and Wi-Fi interfaces. The energy models running on a system is used to smartly pick the most energy optimal network interface so that data transfer between two end points is maximized.

A stylometric study and assessment of machine translators

In this work we present a statistical approach inspired by stylometry -measurement of author style- to study the characteristics of machine translators. Our approach quantifies the style of a translator in terms of the properties derived from the distribution of stopwords in its output - a standard approach in modern stylometry. Our study enables us to match translated text to the source machine translator that generated them. Also, the stylometric closeness of human generated text to that generated by machine translators provides handles to assess the quality of machine translators.

On the dynamic contact angle in simulation of impinging droplets with sharp interface methods

Effects of dynamic contact angle models on the flow dynamics of an impinging droplet in sharp interface simulations are presented in this article. In the considered finite element scheme, the free surface is tracked using the arbitrary Lagrangian-Eulerian approach. The contact angle is incorporated into the model by replacing the curvature with the Laplace-Beltrami operator and integration by parts. Further, the Navier-slip with friction boundary condition is used to avoid stress singularities at the contact line. Our study demonstrates that the contact angle models have almost no influence on the flow dynamics of the non-wetting droplets. In computations of the wetting and partially wetting droplets, different contact angle models induce different flow dynamics, especially during recoiling. It is shown that a large value for the slip number has to be used in computations of the wetting and partially wetting droplets in order to reduce the effects of the contact angle models. Among all models, the equilibrium model is simple and easy to implement. Further, the equilibrium model also incorporates the contact angle hysteresis. Thus, the equilibrium contact angle model is preferred in sharp interface numerical schemes.

A low-noise low-power noise-adaptive neural amplifier in 0.13um CMOS technology

Chronic recording of neural signals is indispensable in designing efficient brain machine interfaces and in elucidating human neurophysiology. The advent of multichannel microelectrode arrays has driven the need for electronics to record neural signals from many neurons. The dynamic range of the system is limited by background system noise which varies over time. We propose a neural amplifier in UMC 130 nm, 2P8M CMOS technology. It can be biased adaptively from 200 nA to 2 uA, modulating input referred noise from 9.92 uV to 3.9 uV. We also describe a low noise design technique which minimizes the noise contribution of the load circuitry. The amplifier can pass signal from 5 Hz to 7 kHz while rejecting input DC offsets at electrode-electrolyte interface. The bandwidth of the amplifier can be tuned by the pseudo-resistor for selectively recording low field potentials (LFP) or extra cellular action potentials (EAP). The amplifier achieves a mid-band voltage gain of 37 dB and minimizes the attenuation of the signal from neuron to the gate of the input transistor. It is used in fully differential configuration to reject noise of bias circuitry and to achieve high PSRR.

Identification of coherent synchronous generators in a multi- machine power system using support vector clustering

This paper illustrates the application of a new technique, based on Support Vector Clustering (SVC) for the direct identification of coherent synchronous generators in a large interconnected Multi-Machine Power Systems. The clustering is based on coherency measures, obtained from the time domain responses of the generators following system disturbances. The proposed clustering algorithm could be integrated into a wide-area measurement system that enables fast identification of coherent clusters of generators for the construction of dynamic equivalent models. An application of the proposed method is demonstrated on a practical 15 generators 72-bus system, an equivalent of Indian Southern grid in an attempt to show the effectiveness of this clustering approach. The effects of short circuit fault locations on coherency are also investigated.

Interface capturing simulations of acoustically driven bubble dynamics in and near tissue

Tissue injury during therapeutic ultrasound or lithotripsy is thought, in cases, to be due to the action of cavitation bubbles. Assessing this and mitigating it is challenging since bubble dynamics in the complex confinement of tissues or in small blood vessels are challenging to predict. Simulations tools require specialized algorithms to simultaneously represent strong acoustic waves and shocks, topologically complex liquid‐vapor phase boundaries, and the complex viscoelastic material dynamics of tissue. We discuss advances in a simulation tool for such situations. A single‐mesh Eulerian solver is used to solve the governing equations. Special sharpening terms maintain the liquid‐vapor interface in face of the finite numerical dissipation included in the scheme to accurately capture shocks. A recent enhancement to this formulation has significantly improved this interface capturing procedure, which is demonstrated for simulation of the Rayleigh collapse of a bubble. The solver also transports elastic stresses and can thus be used to assess the effects of elastic properties on bubble dynamics. A shock‐induced bubble collapse adjacent to a model elastic tissue is used to demonstrate this and draw some conclusions regarding the injury suppressing role that tissue elasticity might play.

Microscopic dynamics of nanoparticle monolayers at air-water interface

We present results of surface mechanical and particle tracking measurements of nanoparticles trapped at the air-water interface as a function of their areal density. We monitor both the surface pressure (II) and isothermal compression modulus (epsilon) as well as the dynamics of nanoparticle clusters, using fluorescence confocal microscopy while they are compressed to very high density near the two dimensional close packing density Phi similar to 0.82. We observe non-monotonic variation in both epsilon and the dynamic heterogeneity, characterized by the dynamical susceptibility chi(4) with Phi, in such high density monolayers. We provide insight into the underlying nature of such transitions in close packed high density nanoparticle monolayers in terms of the morphology and flexibility of these soft colloidal particles.. We discuss the significance our results in the context of related studies on two dimensional granular or colloidal systems. (C) 2013 Elsevier Inc. All rights reserved.