Electronic Properties of Water in Liquid Environment. A Sequential QM/MM Study Using the Free Energy Gradient Method

There is a continuous search for theoretical methods that are able to describe the effects of the liquid environment on molecular systems. Different methods emphasize different aspects, and the treatment of both the local and bulk properties is still a great challenge. In this work, the electronic properties of a water molecule in liquid environment is studied by performing a relaxation of the geometry and electronic distribution using the free energy gradient method. This is made using a series of steps in each of which we run a purely molecular mechanical (MM) Monte Carlo Metropolis simulation of liquid water and subsequently perform a quantum mechanical/molecular mechanical (QM/MM) calculation of the ensemble averages of the charge distribution, atomic forces, and second derivatives. The MP2/aug-cc-pV5Z level is used to describe the electronic properties of the QM water. B3LYP with specially designed basis functions are used for the magnetic properties. Very good agreement is found for the local properties of water, such as geometry, vibrational frequencies, dipole moment, dipole polarizability, chemical shift, and spin-spin coupling constants. The very good performance of the free energy method combined with a QM/MM approach along with the possible limitations are briefly discussed.

EFFICIENT FAULT LOCATION IN UNDERGROUND DISTRIBUTION SYSTEMS THROUGH OPTIMUM-PATH FOREST

In this article we propose an efficient and accurate method for fault location in underground distribution systems by means of an Optimum-Path Forest (OPF) classifier. We applied the time domains reflectometry method for signal acquisition, which was further analyzed by OPF and several other well-known pattern recognition techniques. The results indicated that OPF and support vector machines outperformed artificial neural networks and a Bayesian classifier, but OPF was much more efficient than all classifiers for training, and the second fastest for classification.

Optimal mean-variance control for discrete-time linear systems with Markovian jumps and multiplicative noises

In this paper, we consider the stochastic optimal control problem of discrete-time linear systems subject to Markov jumps and multiplicative noises under two criteria. The first one is an unconstrained mean-variance trade-off performance criterion along the time, and the second one is a minimum variance criterion along the time with constraints on the expected output. We present explicit conditions for the existence of an optimal control strategy for the problems, generalizing previous results in the literature. We conclude the paper by presenting a numerical example of a multi-period portfolio selection problem with regime switching in which it is desired to minimize the sum of the variances of the portfolio along the time under the restriction of keeping the expected value of the portfolio greater than some minimum values specified by the investor. (C) 2011 Elsevier Ltd. All rights reserved.

An online data access prediction and optimization approach for distributed systems

Current scientific applications have been producing large amounts of data. The processing, handling and analysis of such data require large-scale computing infrastructures such as clusters and grids. In this area, studies aim at improving the performance of data-intensive applications by optimizing data accesses. In order to achieve this goal, distributed storage systems have been considering techniques of data replication, migration, distribution, and access parallelism. However, the main drawback of those studies is that they do not take into account application behavior to perform data access optimization. This limitation motivated this paper which applies strategies to support the online prediction of application behavior in order to optimize data access operations on distributed systems, without requiring any information on past executions. In order to accomplish such a goal, this approach organizes application behaviors as time series and, then, analyzes and classifies those series according to their properties. By knowing properties, the approach selects modeling techniques to represent series and perform predictions, which are, later on, used to optimize data access operations. This new approach was implemented and evaluated using the OptorSim simulator, sponsored by the LHC-CERN project and widely employed by the scientific community. Experiments confirm this new approach reduces application execution time in about 50 percent, specially when handling large amounts of data.

Laminated Tubular-channel Ferroelectret Systems from Low-density Polyethylene Films and from Fluoroethylene-propylene Copolymer Films - A Comparison

A template-based lamination technique for the manufacture of ferroelectrets from uniform electret films was recently reported. In the present work, this technique is used to prepare similar ferroelectret structures from low-density polyethylene (LDPE) films and from fluoro-ethylene-propylene (FEP) copolymer films. A comparative analysis of the pressure-, temperature-, and frequency-dependent piezoelectric properties has been performed on the two ferroelectret systems. It is observed that the FEP ferroelectrets exhibit better piezoelectric responses and are thermally more stable. The difference between the piezoelectric d(33) coefficients of the two ferroelectret systems is partially explained here by their different elastic moduli. The anti-resonance peaks of both structures have been investigated by means of dielectric resonance spectroscopy and electroacoustic sound-pressure measurements. A difference of more than 10 kHz is observed between the anti-resonance frequencies of the two ferroelectret systems.

Investigation of the Impacts of Large-Scale Wind Power Penetration on the Angle and Voltage Stability of Power Systems

The complexity of power systems has increased in recent years due to the operation of existing transmission lines closer to their limits, using flexible AC transmission system (FACTS) devices, and also due to the increased penetration of new types of generators that have more intermittent characteristics and lower inertial response, such as wind generators. This changing nature of a power system has considerable effect on its dynamic behaviors resulting in power swings, dynamic interactions between different power system devices, and less synchronized coupling. This paper presents some analyses of this changing nature of power systems and their dynamic behaviors to identify critical issues that limit the large-scale integration of wind generators and FACTS devices. In addition, this paper addresses some general concerns toward high compensations in different grid topologies. The studies in this paper are conducted on the New England and New York power system model under both small and large disturbances. From the analyses, it can be concluded that high compensation can reduce the security limits under certain operating conditions, and the modes related to operating slip and shaft stiffness are critical as they may limit the large-scale integration of wind generation.

Web Scale Discovery Systems – How to assess the best solution

The University of São Paulo has been experiencing the increase in contents in electronic and digital formats, distributed by different suppliers and hosted remotely or in clouds, and is faced with the also increasing difficulties related to facilitating access to this digital collection by its users besides coexisting with the traditional world of physical collections. A possible solution was identified in the new generation of systems called Web Scale Discovery, which allow better management, data integration and agility of search. Aiming to identify if and how such a system would meet the USP demand and expectation and, in case it does, to identify what the analysis criteria of such a tool would be, an analytical study with an essentially documental base was structured, as from a revision of the literature and from data available in official websites and of libraries using this kind of resources. The conceptual base of the study was defined after the identification of software assessment methods already available, generating a standard with 40 analysis criteria, from details on the unique access interface to information contents, web 2.0 characteristics, intuitive interface, facet navigation, among others. The details of the studies conducted into four of the major systems currently available in this software category are presented, providing subsidies for the decision-making of other libraries interested in such systems.

Study of the Influence of Localized Vibrational Modes in Charge Transport Properties at Nanoscale Systems.

In molecular and atomic devices the interaction between electrons and ionic vibrations has an important role in electronic transport. The electron-phonon coupling can cause the loss of the electron's phase coherence, the opening of new conductance channels and the suppression of purely elastic ones. From the technological viewpoint phonons might restrict the efficiency of electronic devices by energy dissipation, causing heating, power loss and instability. The state of the art in electron transport calculations consists in combining ab initio calculations via Density Functional Theory (DFT) with Non-Equilibrium Green's Function formalism (NEGF). In order to include electron-phonon interactions, one needs in principle to include a self-energy scattering term in the open system Hamiltonian which takes into account the effect of the phonons over the electrons and vice versa. Nevertheless this term could be obtained approximately by perturbative methods. In the First Born Approximation one considers only the first order terms of the electronic Green's function expansion. In the Self-Consistent Born Approximation, the interaction self-energy is calculated with the perturbed electronic Green's function in a self-consistent way. In this work we describe how to incorporate the electron-phonon interaction to the SMEAGOL program (Spin and Molecular Electronics in Atomically Generated Orbital Landscapes), an ab initio code for electronic transport based on the combination of DFT + NEGF. This provides a tool for calculating the transport properties of materials' specific system, particularly in molecular electronics. Preliminary results will be presented, showing the effects produced by considering the electron-phonon interaction in nanoscale devices.

Spin Orbit Effects in the Electronic Transport Properties of Adsorbed Graphene Nanoribbons

Graphene has received great attention due to its exceptional properties, which include corners with zero effective mass, extremely large mobilities, this could render it the new template for the next generation of electronic devices. Furthermore it has weak spin orbit interaction because of the low atomic number of carbon atom in turn results in long spin coherence lengths. Therefore, graphene is also a promising material for future applications in spintronic devices - the use of electronic spin degrees of freedom instead of the electron charge. Graphene can be engineered to form a number of different structures. In particular, by appropriately cutting it one can obtain 1-D system -with only a few nanometers in width - known as graphene nanoribbon, which strongly owe their properties to the width of the ribbons and to the atomic structure along the edges. Those GNR-based systems have been shown to have great potential applications specially as connectors for integrated circuits. Impurities and defects might play an important role to the coherence of these systems. In particular, the presence of transition metal atoms can lead to significant spin-flip processes of conduction electrons. Understanding this effect is of utmost importance for spintronics applied design. In this work, we focus on electronic transport properties of armchair graphene nanoribbons with adsorbed transition metal atoms as impurities and taking into account the spin-orbit effect. Our calculations were performed using a combination of density functional theory and non-equilibrium Greens functions. Also, employing a recursive method we consider a large number of impurities randomly distributed along the nanoribbon in order to infer, for different concentrations of defects, the spin-coherence length.