Electrical properties of La-graded heterostructure of Pb1?xLaxTiO3 thin films

La-graded heterostructure films were prepared by sol-gel technique on platinum substrates and electrical properties of these films were compared with those of conventional thin films of similar compositions. X-ray diffraction results indicate the pure perovskite polycrystalline structure of these films. Atomic Force Microscopy analysis revealed a finer grain size and relatively lower surface roughness. Relatively higher values of Pm and Pr (69 and 38 ?C cm?2, respectively) and excellent dielectric properties with lower loss (K=1900, tan ?=0.035 at 100 kHz) were observed for La-graded heterostructure films. Also lower leakage current density (not, vert, similar2.5 nA cm?2) and a higher onset field (not, vert, similar50 kV cm?1) of space charge conduction indicated higher breakdown strength and good leakage current characteristics. The ac electric field dependence of the permittivity at sub-switching fields was analyzed in the framework of the Rayleigh dynamics of domain walls. The estimated irreversible domain wall displacement contribution to the total dielectric permittivity was 17 and 9% for conventional 15 at.% La doped PbTiO3 and La-graded heterostructure films, respectively. The improved dielectric and polarization behavior of La-graded heterostructure films may be attributed to homogenous dopant distribution compared to the conventional 15 at.% La doped PbTiO3 films.

Self-Assembly of Metallamacrocycles Using a Dinuclear Organometallic Acceptor: Synthesis, Characterization, and Sensing Study

A dinuclear organometallic acceptor 4,4'-bis[trans-Pt(PEt(3))(2)(O(3)SCF(3))(ethynyl)]biphenyl (1) containing Pt-ethynyl functionality is synthesized. Multinuclear NMR ((1)H, (31)P, and (13)C), infrared (IR), and electrospray ionization mass spectrometry (ESI-MS) including single-crystal X-ray diffraction analysis established the formation of 1. Equimolar treatment of acceptor 1 separately with three different ``clip'' type ditopic donors (L(a)-L(c)) yielded [2 + 2] self-assembled three metallamacrocycles 2a-2c, respectively. These macrocycles were characterized by various spectroscopic techniques, and their sizes/shapes were obtained through geometry optimization using molecular mechanics universal force field (MMUFF) simulations. Attachment of unsaturated ethynyl functionality to biphenyl building unit helped to make the macrocycles (2a-2c) pi-electron rich and thereby fluorescent in nature. Furthermore, 2c in solution has been examined to be suitable for sensing electron-deficient nitroaromatic like picric acid, which is often considered as a secondary chemical explosive. The fluorescence study of 2c showed a marked quenching of initial emission intensity upon titrating with picric acid (PA), and it exhibited the largest fluorescence quenching response with high selectivity among various other electron deficient aromatic compounds tested.

Conformational dynamics of HIV-1 protease: a comparative molecular dynamics simulation study with multiple amber force fields

Flap dynamics of HIV-1 protease (HIV-pr) controls the entry of inhibitors and substrates to the active site. Dynamical models from previous simulations are not all consistent with each other and not all are supported by the NMR results. In the present work, the er effect of force field on the dynamics of HIV-pr is investigated by MD simulations using three AMBER force fields ff99, ff99SB, and ff03. The generalized order parameters for amide backbone are calculated from the three force fields and compared with the NMR S2 values. We found that the ff99SB and ff03 force field calculated order parameters agree reasonably well with the NMR S2 values, whereas ff99 calculated values deviate most from the NMR order parameters. Stereochemical geometry of protein models from each force field also agrees well with the remarks from NMR S2 values. However, between ff99SB and ff03, there are several differences, most notably in the loop regions. It is found that these loops are, in general, more flexible in the ff03 force field. This results in a larger active site cavity in the simulation with the ff03 force field. The effect of this difference in computer-aided drug design against flexible receptors is discussed.

MEMS based microactuator for microjet applications

The objective of this work is to confirm the possibility of utilization of PolyVinyliDeneFlouride (PVDF) films in MEMS based microactuator for microjet applications. A membrane type microactuator is designed, developed, packaged and tested. The microactuator consists of PVDF film attached to thin Silicon diaphragm. As the voltage difference is applied across it, due to the piezoelectric behaviour, it deforms primarily in d31 mode, which in turn deflects the diaphragm. Using finite element methods, coupled field analysis is carried out to optimize the dimensions of the actuator with respect to the output force and input voltage. A cavity with a square diaphragm of 1mm×1mm×5μm is realized using standard microfabrication technique. 50μm thick PVDF film, cut with special dicing saw, is glued inside the metalized cavity using low stress, conductive, room temperature cured epoxy. The 3mm×3mm×0.675mm actuator die is packaged using Chip-On-Board technique in conjunction with low temperature soldering for taking the connections. The micro-actuator is tested in both actuation and sensing mode. The developed actuator is proposed to use with micro nozzle to study the utilization in drug delivery system.

A novel method for studying the buckling of nanotubes considering geometrical imperfections

Buckling of nanotubes has been studied using many methods such as molecular dynamics (MD), molecular mechanics, and continuum-based shell theories. In MD, motion of the individual atoms is tracked under applied temperature and pressure, ensuring a reliable estimate of the material response. The response thus simulated varies for individual nanotubes and is only as accurate as the force field used to model the atomic interactions. On the other hand, there exists a rich literature on the understanding of continuum mechanics-based shell theories. Based on the observations on the behavior of nanotubes, there have been a number of shell theory-based approaches to study the buckling of nanotubes. Although some of these methods yield a reasonable estimate of the buckling stress, investigation and comparison of buckled mode shapes obtained from continuum analysis and MD are sparse. Previous studies show that the direct application of shell theories to study nanotube buckling often leads to erroneous results. The present study reveals that a major source of this error can be attributed to the departure of the shape of the nanotube from a perfect cylindrical shell. Analogous to the shell buckling in the macro-scale, in this work, the nanotube is modeled as a thin-shell with initial imperfection. Then, a nonlinear buckling analysis is carried out using the Riks method. It is observed that this proposed approach yields significantly improved estimate of the buckling stress and mode shapes. It is also shown that the present method can account for the variation of buckling stress as a function of the temperature considered. Hence, this can prove to be a robust method for a continuum analysis of nanosystems taking in the effect of variation of temperature as well.

The Uniaxial Tensile Deformation of Ni Nanowire: Atomic-Scale Computer Simulations

The mechanical deformations of nickel nanowire subjected to uniaxial tensile strain at 300 K are simulated by using molecular dynamics with the quantum corrected Sutten-Chen many-body force field. We have used common neighbor analysis method to investigate the structural evolution of Ni nanowire during the elongation process. For the strain rate of 0.1%/ps, the elastic limit is up to about 11% strain with the yield stress of 8.6 GPa. At the elastic stage, the deformation is carried mainly through the uniform elongation of the distances between the layers (perpendicular to the Z-axis) while the atomic structure remains basically unchanged. With further strain, the slips in the {111} planes start to take place in order to accommodate the applied strain to carry the deformation partially, and subsequently the neck forms. The atomic rearrangements in the neck region result in a zigzag change in the stress-strain curve; the atomic structures beyond the region, however, have no significant changes. With the strain close to the point of the breaking, we observe the formation of a one-atom thick necklace in Ni nanowire. The strain rates have no significant effect on the deformation mechanism, but have some influence on the yield stress, the elastic limit, and the fracture strain of the nanowire.

A bacia do Rio Imboassu, no município de São Gonçalo (RJ) como unidade viabilizadora da educação ambiental no contexto do planejamento e gestão ambiental

Os problemas ambientais são cada vez mais comuns e de magnitudes e escalas variadas, atingindo principalmente as áreas urbanas. Poluição atmosférica e dos corpos dágua, deslizamentos de encostas e enchentes são alguns dessas situações adversas. São Gonçalo não foge á regra. Localizada na Região Metropolitana do Rio de Janeiro, essa cidade sofre com as situações exemplificadas, principalmente em relação a degradação dos rios urbanos e as enchentes que acometem algumas áreas do município. Partindo-se da problemática exposta, a presente pesquisa tem como objetivo principal promover uma discussão teórica e reflexiva sobre a importância da efetivação da educação ambiental com foco na bacia hidrográfica urbana, tomando-se a bacia hidrográfica do rio Imboassú no município de São Gonçalo (RJ), como recorte. A fundamentação metodológica deste trabalho está pautada na análise ambiental que prioriza a participação pública e a educação ambiental no processo de planejamento e gestão, visando minimizar as diversas situações de desequilíbrio e degradação que acometem a bacia. A operacionalização deu-se do seguinte modo: análise inicial a partir da sistematização de estudos diagnósticos e de consultas de documentos, relatórios, dentre outros de órgãos governamentais; análise intermediária a partir da observação em campo do atual estado de degradação da bacia hidrográfica do rio Imboassú e da identificação do conjunto de políticas públicas vigentes; análise integrada análise dos estudos diagnósticos, análise da situação atual da bacia (in loco e documental), análise final com identificação de lacunas de gestão e propostas viáveis no âmbito da educação ambiental. Verificou-se que essa bacia está urbanizada e os rios que a compõem descaracterizados e poluídos, com histórico de enchentes. Falta de ordenamento urbano, degradação ambiental e descaso do poder público são alguns problemas enfrentados pelos moradores dessa bacia, resultando na falta de ordenamento territorial urbano e falta de qualidade de vida da população. Diante do exposto, fica claro a necessidade de se criar mecanismos que amenizem essa degradação e tragam equilíbrio ao funcionamento e dinâmica da bacia, influenciando positivamente o dia-a-dia da população residente em seu interior. Um eficiente caminho para promover essa mudança é a educação ambiental como ferramenta para a transformação da sociedade, conscientizando-a de seu papel participativo e modificando a maneira como esta se relaciona com o meio ambiente. Verificou-se que na prática, na bacia do Imboassú, o poder público não efetiva os pressupostos presentes, tanto na legislação ambiental, quanto no plano diretor municipal e alguns órgãos (CEDAE, INEA, SEMMA) não atuam de forma satisfatória. Logo, levantar a discussão da importância da Educação Ambiental como política pública a ser promovida pelos gestores municipais e apontar para a participação e atuação da sociedade de forma crítica na estruturação do espaço urbano é de extrema importância para promover melhoria na relação sociedade meio ambiente.

Numerical analysis of the coupled circuit and cooling holes for an electromagnetic shaker

This paper presents a time-stepping shaker modeling scheme. The new method improves the accuracy of analysis of armature-position-dependent inductances and force factors, analysis of axial variation of current density in copper plates (short-circuited turns), and analysis of cooling holes in the magnetic circuit. Linear movement modeling allows armature position to be precisely included in the shaker analysis. A more accurate calculation of eddy currents in the coupled circuit is in particular crucial for the shaker analysis in a mid-or high-frequency operation range. Large currents in a shaker, including eddy currents, incur large Joule losses, which in turn require the use of a cooling system to keep temperature at bay. Sizable cooling holes have influence on the saturation state of iron poles, and hence have to be properly taken into account.

Reynolds number influence on turbulent blocking effects of a rigid plane boundary (2nd report, direct numerical simulation using townsend's eddy forcing)

The Reynolds number influence on turbulent blocking effects by a rigid plane boundary is studied using direct numerical simulation (DNS). A new forcing method using 'simple model eddies' (Townsend 1976) for DNS of stationary homogeneous isotropic turbulence is proposed. A force field is obtained in real space by sprinkling many space-filling 'simple model eddies' whose centers are randomly but uniformly distributed in space and whose axes of rotation are random. The method is applied to a shear-free turbulent boundary layer over a rigid plane boundary and the blocking effects are investigated. The results show that stationary homogeneous isotropic turbulence is generated in real space using the present method. By using different model eddies with different sizes and rotation speeds, we could change the turbulence properties such as the integral and micro scales, the turbulent Reynolds number and the isotropy of turbulence. Turbulence intensities near the wall showed good agreements with the previous measurement and the linear analysis based on a rapid distortion theory (RDT). The splat effect (i.e., turbulence intensities of the components parallel to the boundary are amplified) occurs near the boundary and the viscous effect prohibits the splat effect at the quasi steady state at low Reynolds number.

A body force-based method for prediction of multiple-pure-tone noise: Validation

Emissions, fuel burn, and noise are the main drivers for innovative aircraft design. Embedded propulsion systems, such as for example used in hybrid-wing body aircraft, can offer fuel burn and noise reduction benefits but the impact of inlet flow distortion on the generation and propagation of turbomachinery noise has yet to be assessed. A novel approach is used to quantify the effects of non-uniform flow on the creation and propagation of multiple pure tone (MPT) noise. The ultimate goal is to conduct a parametric study of S-duct inlets to quantify the effects of inlet design parameters on the acoustic signature. The key challenge is that the effects of distortion transfer, noise source generation and propagation through the non-uniform flow field are inherently coupled such that a simultaneous computation of the aerodynamics and acoustics is required to capture the mechanisms at play. The technical approach is based on a body force description of the fan blade row that is able to capture the distortion transfer and the blade-to-blade flow variations that cause the MPT noise while reducing computational cost. A single, 3-D full-wheel CFD simulation, in which the Euler equations are solved to second-order spatial and temporal accuracy, simultaneously computes the MPT noise generation and its propagation in distorted inlet flow. A new method of producing the blade-to-blade variations in the body force field for MPT noise generation has been developed and validated. The numerical dissipation inherent to the solver is quantified and used to correct for non-physical attenuation in the far-field noise spectra. Source generation, acoustic propagation and acoustic energy transfer between modes is examined in detail. The new method is validated on NASA's Source Diagnostic Test fan and inlet, showing good agreement with experimental data for aerodynamic performance, acoustic source generation, and far-field noise spectra. The next steps involve the assessment of MPT noise in serpentine inlet ducts and the development of a reduced order formulation suitable for incorporation into NASA's ANOPP framework. © 2010 by Jeff Defoe, Alex Narkaj & Zoltan Spakovszky.

Analysis of chemical calorific effect during reactive extrusion processes for free radical polymerization

In the reactive extrusion process for polymerization, the chemical calorific effect has a great influence on the temperature. In order to quantitatively analyze the polymerization trend and optimize the processing conditions, the phenomena of the chemical calorific effect during reactive extrusion processes for free radical polymerization were analyzed. Numerical computation expressions of the heat of chemical reaction and the reactive calorific intensity were deduced, and then a numerical simulation of the reactive extrusion process for the polymerization of n-butyl methacrylate was carried out. The evolutions of the heat of chemical reaction and the reactive calorific intensity along the! axial direction of the extruder are presented, on the basis of which reactive processing conditions can be optimized.

DFT calculations of the structures and vibrational spectra of the [Fe(bpy)(3)](2+) and [Ru(bpy)(3)](2+) complexes

Structures of the [M(bpy)(3)](2+) complexes (M = Fe and Ru) have been calculated at the B3-LYP/DZVP level. IR and Raman spectra were calculated using the optimised geometries, employing a scaled quantum chemical force field, and compared with an earlier normal coordinate analysis of [Ru(bpy)(3) ](2+) which was based upon experimental data alone, and the use of a simplified model. The results of the calculations provide a highly satisfactory fit to the experimental data and the normal coordinate analyses, in terms of potential energy distributions, allow a detailed understanding of the vibrational spectra of both complexes. Evidence is presented for Jahn-Teller distortion in the E-1 MLCT excited state. (C) 2008 Elsevier B.V. All rights reserved.

Field configured assembly: Programmed manipulation and self-assembly at the mesoscale

Field configured assembly is a programmable force field method that permits rapid, "hands-free" manipulation, assembly, and integration of mesoscale objects and devices. In this method, electric fields, configured by specific addressing of receptor and counter electrode sites pre-patterned at a silicon chip substrate, drive the field assisted transport, positioning, and localization of mesoscale devices at selected receptor locations. Using this approach, we demonstrate field configured deterministic and stochastic self-assembly of model mesoscale devices, i.e., 50 mum diameter, 670 nm emitting GaAs-based light emitting diodes, at targeted receptor sites on a silicon chip. The versatility of the field configured assembly method suggests that it is applicable to self-assembly of a wide variety of functionally integrated nanoscale and mesoscale systems.

Development of complex classical force fields through force matching to ab initio data: Application to a room-temperature ionic liquid

Recent experimental neutron diffraction data and ab initio molecular dynamics simulation of the ionic liquid dimethylimidazolium chloride ([dmim]Cl) have provided a structural description of the system at the molecular level. However, partial radial distribution functions calculated from the latter, when compared to previous classical simulation results, highlight some limitations in the structural description offered by force fieldbased simulations. With the availability of ab initio data it is possible to improve the classical description of [dmim]Cl by using the force matching approach, and the strategy for fitting complex force fields in their original functional form is discussed. A self-consistent optimization method for the generation of classical potentials of general functional form is presented and applied, and a force field that better reproduces the observed first principles forces is obtained. When used in simulation, it predicts structural data which reproduces more faithfully that observed in the ab initio studies. Some possible refinements to the technique, its application, and the general suitability of common potential energy functions used within many ionic liquid force fields are discussed.

Structural motifs of cholesterol nanoparticles

The growth sequence of gas-phase cholesterol clusters (Ch(N)) with up to N=36 molecules has been investigated by atomistic simulation based on an empirical force field model. The results of long annealings from high temperature show that the geometric motifs characterizing the structure of pure cholesterol crystals already appear in nanometric aggregates. In all clusters molecules tend to align along a common direction. For cluster sizes above the smallest ones, dispersion interactions among the hydrocarbon body and tails of cholesterol cooperate with hydrogen bonding to give rise to a bilayer structure. Analysis of snapshots from the annealing shows that the condensation of hydrogen bonds into a connected network of rings and chains is an important step in the self-organization of cholesterol clusters. The effect of solvation on the equilibrium properties of medium-size aggregates is investigated by short molecular dynamics simulations for the N=30 and N=40 clusters in water at near ambient conditions and in supercritical carbon dioxide at T=400 K.