The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions

We investigated the nature of the cohesive energy between graphane sheets via multiple CH center dot center dot center dot HC interactions, using density functional theory (DFT) including dispersion correction (Grimmes D3 approach) computations of n]graphane sigma dimers (n = 6-73). For comparison, we also evaluated the binding between graphene sheets that display prototypical pi/pi interactions. The results were analyzed using the block-localized wave function (BLW) method, which is a variant of ab initio valence bond (VB) theory. BLW interprets the intermolecular interactions in terms of frozen interaction energy (Delta E-F) composed of electrostatic and Pauli repulsion interactions, polarization (Delta E-pol), charge-transfer interaction (Delta E-CT), and dispersion effects (Delta E-disp). The BLW analysis reveals that the cohesive energy between graphane sheets is dominated by two stabilizing effects, namely intermolecular London dispersion and two-way charge transfer energy due to the sigma CH -> sigma*(HC) interactions. The shift of the electron density around the nonpolar covalent C-H bonds involved in the intermolecular interaction decreases the C-H bond lengths uniformly by 0.001 angstrom. The Delta E-CT term, which accounts for similar to 15% of the total binding energy, results in the accumulation of electron density in the interface area between two layers. This accumulated electron density thus acts as an electronic glue for the graphane layers and constitutes an important driving force in the self-association and stability of graphane under ambient conditions. Similarly, the double faced adhesive tape style of charge transfer interactions was also observed among graphene sheets in which it accounts for similar to 18% of the total binding energy. The binding energy between graphane sheets is additive and can be expressed as a sum of CH center dot center dot center dot HC interactions, or as a function of the number of C-H bonds.

On the Room Temperature Ferromagnetic and Ferroelectric Properties of Pb(Fe1/2Nb1/2)O-3

We report the origin of room temperature (RT) ferromagnetic and ferroelectric properties of Pb(Fe1/2Nb1/2)O-3 (PFN) ceramic sample prepared by modified solid-state reaction synthesis by a single-step method, based on X-ray diffraction (XRD), neutron diffraction (ND), Mossbauer spectroscopy and electron paramagnetic resonance (EPR) spectroscopy results. Formation of single-phase monoclinic PFN ceramic with Cm space group was confirmed by XRD and ND at RT. The morphology studied by scanning electron microscopy (SEM) confirmed uniform microstructure of the sample with average grain size of similar to 2 mu m. The ND, Mossbauer spectroscopy, M-H loop and EPR studies were carried out to confirm the existence of weak ferromagnetism at RT. A clear opening of hysteresis (M-H) loop is evidenced as the existence of weak ferromagnetism at RT. EPR spectrum clearly shows the ferromagnetism through a good resonance signal. The symmetric EPR line shape with g = 1.9895 observed in PFN sample was identified to be due to Fe3+ ions. Mossbauer spectroscopy at RT shows superparamagnetic behaviour with presence of Fe in 3+ valence state. Ferroelectric P-E loops on PFN at RT confirm the existing ferroelectric ordering. Our observation is in agreement with literature, and it supports that the origin of ferromagnetism and ferroelectricity is isolated, i.e. from different regions in the sample. Our results do not support the multiferroic nature of PFN at RT.

Ferromagnetism and the effect of free charge carriers on electric polarization in the double perovskite Y2NiMnO6

The double perovskite Y2NiMnO6 displays ferromagnetic transition at T-c approximate to 81 K. The ferromagnetic order at low temperature is confirmed by the saturation value of magnetization (Ms) and also validated by the refined ordered magnetic moment values extracted from neutron powder diffraction data at 10 K. This way, the dominant Mn4+ and Ni2+ cationic ordering is confirmed. The cation-ordered P2(1)/n nuclear structure is revealed by neutron powder diffraction studies at 300 and 10 K. Analysis of the frequency-dependent dielectric constant and equivalent circuit analysis of impedance data take into account the bulk contribution to the total dielectric constant. This reveals an anomaly which coincides with the ferromagnetic transition temperature (T-c). Pyrocurrent measurements register a current flow with onset near T-c and a peak at 57 K that shifts with temperature ramp rate. The extrinsic nature of the observed pyrocurrent is established by employing a special protocol measurement. It is realized that the origin is due to reorientation of electric dipoles created by the free charge carriers and not by spontaneous electric polarization at variance with recently reported magnetism-driven ferroelectricity in this material.

Three-dimensional warping in strip-based composite four-bar mechanisms

This work intends to demonstrate the effect of geometrically non-linear cross-sectional analysis of certain composite beam-based four-bar mechanisms in predicting the three-dimensional warping of the cross-section. The only restriction in the present analysis is that the strains within each elastic body remain small (i.e., this work does not deal with materials exhibiting non-linear constitutive laws at the 3-D level). Here, all component bars of the mechanism are made of fiber-reinforced laminates. They could, in general, be pre-twisted and/or possess initial curvature, either by design or by defect. Each component of the mechanism is modeled as a beam based on geometrically non-linear 3-D elasticity theory. The component problems are thus split into 2-D analyses of reference beam cross-sections and non-linear 1-D analyses along the three beam reference curves. The splitting of the three-dimensional beam problem into two- and one-dimensional parts, called dimensional reduction, results in a tremendous savings of computational effort relative to the cost of three-dimensional finite element analysis, the only alternative for realistic beams. The analysis of beam-like structures made of laminated composite materials requires a much more complicated methodology. Hence, the analysis procedure based on Variational Asymptotic Method (VAM), a tool to carry out the dimensional reduction, is used here. The representative cross-sections of all component bars are analyzed using two different approaches: (1) Numerical Model and (2) Analytical Model. Four-bar mechanisms are analyzed using the above two approaches for Omega = 20 rad/s and Omega = pi rad/s and observed the same behavior in both cases. The noticeable snap-shots of the deformation shapes of the mechanism about 1000 frames are also reported using commercial software (I-DEAS + NASTRAN + ADAMS). The maximum out-of-plane warping of the cross-section is observed at the mid-span of bar-1, bar-2 and bar-3 are 1.5 mm, 250 mm and 1.0 mm, respectively, for t = 0:5 s. (C) 2015 Elsevier Ltd. All rights reserved.

Comparison of the Dynamic Response of a Saturated Soil Between Two Models

By comparing the dynamic responses of saturated soil to Biot's and Yamamoto's models, the properties of the two models have be pointed out. First of all, an analysis has been made for energy loss of each model from the basic equations. Then the damping of elastic waves in coarse sand and fine sand with loading frequency and soil's parameters have been calculated and the representation of viscous friction and Coulomb friction in the two models has been concluded. Finally, the variations of loading wave damping and stress phase angles with water depth and soil's parameters have been obtained as loading waves range in ocean waves.

A lattice Boltzmann method for KDV equation

We prepose a 5-bit lattice Boltzmann model for KdV equation. Using Chapman-Enskog expansion and multiscale technique, we obtained high order moments of equilibrium distribution function, and the 3rd dispersion coefficient and 4th order viscosity. The parameters of this scheme can be determined by analysing the energy dissipation.

Partition Energy Absorption of Axially Crushed Aluminum Foam-Filled Hat Sections

The "interaction effect" between aluminum foam and metal column that takes place when foam-filled hat sections (top-hats and double-hats) are axially crushed was investigated in this paper. Based on experimental examination, numerical simulation and analytical models, a systemic approach was developed to partition the energy absorption quantitatively into the foam filler component and the hat section component, and the relative contribution of each component to the overall interaction effect was therefore evaluated. Careful observation of the collapse profile found that the crushed foam filler could be further divided into two main energy-dissipation regions: densified region and extremely densified region. The volume reduction and volumetric strain of each region were empirically estimated. An analytical model pertinent to the collapse profile was thereafter proposed to find the more precise relationship between the volume reduction and volumetric strain of the foam filler. Combined the superfolding element model for hat sections with the current model according to the coupled method, each component energy absorption was subsequently derived, and the influence of some controlling factors was discussed. According to the finite element analysis and the theoretical modeling, when filled with foam, energy absorption was found to be increased both in the hat section and the foam filler, whereas the latter contributes predominantly to the interaction effect. The formation of the extremely densified region in the foam filler accounts for this effect.

Thermovibrational Instability Of Rayleigh-Marangoni-Benard Convection In Two-Layer Fluid Systems

The thermovibrational instability of Rayleigh-Marangoni-Benard convection in a two-layer system under the high-frequency vibration has been investigated by linear instability analysis in the present paper. General equations for the description of the convective flow and within this framework, the generalized Boussinesq approximation are formulated. These equations are dealt with using the averaging method. The theoretical analysis results show that the high-frequency thermovibrations can change the Marangoni-Benard convection instabilities as well as the oscillatory gaps of the Rayleigh-Marangoni-Benard convection in two-layer liquid systems. It is found that vertical high-frequency vibrations can delay convective instability of this system, and damp the convective flow down. (C) 2007 COSPAR. Published by Elsevier Ltd. All rights reserved.

Semi-gas kinetics model for performance modeling of flowing chemical oxygen-iodine lasers (COIL)

A semi-gas kinetics (SGK) model for performance analyses of flowing chemical oxygen-iodine laser (COIL) is presented. In this model, the oxygen-iodine reaction gas flow is treated as a continuous medium, and the effect of thermal motions of particles of different laser energy levels on the performances of the COIL is included and the velocity distribution function equations are solved by using the double-parameter perturbational method. For a premixed flow, effects of different chemical reaction systems, different gain saturation models and temperature, pressure, yield of excited oxygen, iodine concentration and frequency-shift on the performances of the COIL are computed, and the calculated output power agrees well with the experimental data. The results indicate that the power extraction of the SGK model considering 21 reactions is close to those when only the reversible pumping reaction is considered, while different gain saturation models and adjustable parameters greatly affect the output power, the optimal threshold gain range, and the length of power extraction.

A experiência anarquista no Brasil : algumas anotações sobre as greves de 1917 e suas repercussões na Câmara dos Deputados

Resgata pequena parte da história do anarquismo, que praticamente desapareceu do cenário político brasileiro. Utilizando o método de análise historiográfica, e compulsando os registros de sessões ocorridas, analisa a participação da Câmara dos Deputados nas políticas relacionadas à repressão dos anarquistas nas greves ocorridas em 1917. Ao final da pesquisa, chega-se à conclusão da existência de razoáveis indícios de participação da Câmara dos Deputados nas ações de repressão ao movimento anarquista.

Asymptotic solutions to a class of nonlinear oscillation systems

In this paper, we present an asymptotic method for the analysis of a class of strongly nonlinear oscillators, derive second-order approximate solutions to them expressed in terms of their amplitudes and phases, and obtain the equations governing the amplitudes and phases, by which the amplitudes of the corresponding limit cycles and their behaviour can be determined. As an example, we investigate the modified van der Pol oscillator and give the second-order approximate analytical solution of its limit cycle. The comparison with the numerical solutions shows that the two results agree well with each other.

An asymptotic solution of hydrodynamic equations at the mid-plane of a plume in the earths mantle

From the partial differential equations of hydrodynamics governing the movements in the Earth's mantle of a Newtonian fluid with a pressure- and temperature-dependent viscosity, considering the bilateral symmetry of velocity and temperature distributions at the mid-plane of the plume, an analytical solution of the governing equations near the mid-plane of the plume was found by the method of asymptotic analysis. The vertical distribution of the upward velocity, viscosity and temperature at the mid-plane, and the temperature excess at the centre of the plume above the ambient mantle temperature were then calculated for two sets of Newtonian rheological parameters. The results obtained show that the temperature at the mid-plane and the temperature excess are nearly independent of the rheological parameters. The upward velocity at the mid-plane, however, is strongly dependent on the rheological parameters.

基于变形修正的局部刚体化动力模型简化方法

提出一种基于变形修正的动力模型简化方法,以复杂工程结构的有限元模型为基础,根据运动同步性假设将结构分成若干同步性区域,采用适当的位移模式去逼近位移真值,再通过总体应变能最小来优化,从而得到整体位移与局部位移模式间的转换关系,算例结果表明了简化方法的有效性.

基于柔度修正的局部刚体化结构动力模型简化方法

提出一种基于柔度修正的局部刚体化结构动力模型简化方法.以复杂工程结构的有限元模型为基础,根据运动同步性假设将结构分成若干同步性区域,对每个区域引入准刚体模态,实现对结构的简化.同时对简化方法进行误差分析,利用柔度修正的思路实现对简化变化矩阵的修正,得到更精确的简化结果.以海洋平台结构作为算例应用该方法,得到了比较满意的简化结果.