Functionalized adamantane: Building blocks for nanostructure self-assembly

We report first-principles calculations on the electronic and structural properties of chemically functionalized adamantane molecules, either in isolated or crystalline forms. Boron and nitrogen functionalized molecules, aza-, tetra-aza-, bora-, and tetra-bora-adamantane, were found to be very stable in terms of energetics, consistent with available experimental data. Additionally, a hypothetical molecular crystal in a zincblende structure, involving the pair tetra-bora-adamantane and tetra-aza-adamantane, was investigated. This molecular crystal presented a direct and large electronic band gap and a bulk modulus of 20 GPa. The viability of using those functionalized molecules as fundamental building blocks for nanostructure self-assembly is discussed.

Selective activation of the rectus abdominis muscle during low-intensity and fatiguing tasks

In order to understand the potential selective activation of the rectus abdominis muscle, we conducted two experiments. In the first, subjects performed two controlled isometric exercises: the curl up (supine trunk raise) and the leg raise (supine bent leg raise) at low intensity (in which only a few motor units are recruited). In the second experiment, subjects performed the same exercises, but they were required to maintain a certain force level in order to induce fatigue. We recorded the electromyographic (EMG) activities of the lower and upper portions of the rectus abdominis muscle during the exercises and used spatial-temporal and frequency analyses to describe muscle activation patterns. At low-intensity contractions, the ratio between the EMG intensities of the upper and lower portions during the curl up exercise was significantly larger than during the leg raise exercise (p = 0.02). A cross-correlation analysis indicated that the signals of the abdominal portions were related to each other and this relation did not differ between the tasks (p = 0.12). In the fatiguing condition, fatigue for the upper portion was higher than for the lower portion during the curl up exercise (p = 0.008). We conclude that different exercises evoked, to a certain degree, individualized activation of each part of the rectus abdominis muscle, but different portions of the rectus abdominis muscle contributed to the same task, acting like a functional unit. These results corroborate the relevance of varying exercise to modify activation patterns of the rectus abdominis muscle.

Crossover between the extended and localized regimes in stochastic partially self-avoiding walks in one-dimensional disordered systems

Consider N sites randomly and uniformly distributed in a d-dimensional hypercube. A walker explores this disordered medium going to the nearest site, which has not been visited in the last mu (memory) steps. The walker trajectory is composed of a transient part and a periodic part (cycle). For one-dimensional systems, travelers can or cannot explore all available space, giving rise to a crossover between localized and extended regimes at the critical memory mu(1) = log(2) N. The deterministic rule can be softened to consider more realistic situations with the inclusion of a stochastic parameter T (temperature). In this case, the walker movement is driven by a probability density function parameterized by T and a cost function. The cost function increases as the distance between two sites and favors hops to closer sites. As the temperature increases, the walker can escape from cycles that are reminiscent of the deterministic nature and extend the exploration. Here, we report an analytical model and numerical studies of the influence of the temperature and the critical memory in the exploration of one-dimensional disordered systems.

The Borg Scale as an Important Tool of Self-Monitoring and Self-Regulation of Exercise Prescription in Heart Failure Patients During Hydrotherapy - A Randomized Blinded Controlled Trial

Background: The Borg Scale may be a useful tool for heart failure patients to self-monitor and self-regulate exercise on land or in water (hydrotherapy) by maintaining the heart rate (HR) between the anaerobic threshold and respiratory compensation point. Methods and Results: Patients performed a cardiopulmonary exercise test to determine their anaerobic threshold/respiratory compensation points. The percentage of the mean HR during the exercise session in relation to the anaerobic threshold HR (%EHR-AT), in relation to the respiratory compensation point (%EHR-RCP), in relation to the peak HR by the exercise test (%EHR-Peak) and in relation to the maximum predicted HR (%EHR-Predicted) was calculated. Next, patients were randomized into the land or water exercise group. One blinded investigator instructed the patients in each group to exercise at a level between ""relatively easy and slightly tiring"". The mean HR throughout the 30-min exercise session was recorded. The %EHR-AT and %EHR-Predicted did not differ between the land and water exercisegroups, but they differed in the %EHR-RCP (95 +/- 7 to 86 +/- 7. P<0.001) and in the %EHR-Peak (85 +/- 8 to 78 +/- 9, P=0.007). Conclusions: Exercise guided by the Borg scale maintains the patient's HR between the anaerobic threshold and respiratory compensation point (ie, in the exercise training zone). (Circ J 2009; 73: 1871-1876)

Self-bound models of compact stars and recent mass-radius measurements

The exact composition of a specific class of compact stars, historically referred to as ""neutron stars,'' is still quite unknown. Possibilities ranging from hadronic to quark degrees of freedom, including self-bound versions of the latter, have been proposed. We specifically address the suitability of strange star models (including pairing interactions) in this work, in the light of new measurements available for four compact stars. The analysis shows that these data might be explained by such an exotic equation of state, actually selecting a small window in parameter space, but still new precise measurements and also further theoretical developments are needed to settle the subject.

Multistability and Self-Similarity in the Parameter-Space of a Vibro-Impact System

The dynamics of a dissipative vibro-impact system called impact-pair is investigated. This system is similar to Fermi-Ulam accelerator model and consists of an oscillating one-dimensional box containing a point mass moving freely between successive inelastic collisions with the rigid walls of the box. In our numerical simulations, we observed multistable regimes, for which the corresponding basins of attraction present a quite complicated structure with smooth boundary. In addition, we characterize the system in a two-dimensional parameter space by using the largest Lyapunov exponents, identifying self-similar periodic sets. Copyright (C) 2009 Silvio L.T. de Souza et al.

Supramolecular polymorphism of DNA in non-cationic L(alpha) lipid phases

The structure of a complex between hydrated DNA and a non-cationic lipid is studied, including its phase diagram. The complex is spontaneously formed by adding DNA fragments (ca. 150 base pairs in length) to non-cationic lipids and water. The self-assembly process often leads to highly ordered structures. The structures were studied by combining X-ray scattering, fluorescence and polarized microscopy, as well as freeze-fracture experiments with transmission electron microscopy. We observe a significant increase of the smectic order as DNA is incorporated into the water layers of the lamellar host phase, and stabilization of single phase domains for large amounts of DNA. The effect of confinement on DNA ordering is investigated by varying the water content, following three dilution lines. A rich polymorphism is found, ranging from weakly correlated DNA-DNA in-plane organizations to highly ordered structures, where transmembrane correlations lead to the formation of columnar rectangular and columnar hexagonal superlattices of nucleotides embedded between lipid lamellae. From these observations, we suggest that addition of DNA to the lamellar phase significantly restricts membrane fluctuations above a certain concentration and helps the formation of the lipoplex. The alteration of membrane steric interactions, together with the appearance of interfacial interactions between membranes and DNA molecules may be a relevant mechanism for the emergence of highly ordered structures in the concentrated regime.

Phase transitions and spatially ordered counterion association in ionic-lipid membranes: A statistical model

We propose a statistical model to account for the gel-fluid anomalous phase transitions in charged bilayer- or lamellae-forming ionic lipids. The model Hamiltonian comprises effective attractive interactions to describe neutral-lipid membranes as well as the effect of electrostatic repulsions of the discrete ionic charges on the lipid headgroups. The latter can be counterion dissociated (charged) or counterion associated (neutral), while the lipid acyl chains may be in gel (low-temperature or high-lateral-pressure) or fluid (high-temperature or low-lateral-pressure) states. The system is modeled as a lattice gas with two distinct particle types-each one associated, respectively, with the polar-headgroup and the acyl-chain states-which can be mapped onto an Ashkin-Teller model with the inclusion of cubic terms. The model displays a rich thermodynamic behavior in terms of the chemical potential of counterions (related to added salt concentration) and lateral pressure. In particular, we show the existence of semidissociated thermodynamic phases related to the onset of charge order in the system. This type of order stems from spatially ordered counterion association to the lipid headgroups, in which charged and neutral lipids alternate in a checkerboard-like order. Within the mean-field approximation, we predict that the acyl-chain order-disorder transition is discontinuous, with the first-order line ending at a critical point, as in the neutral case. Moreover, the charge order gives rise to continuous transitions, with the associated second-order lines joining the aforementioned first-order line at critical end points. We explore the thermodynamic behavior of some physical quantities, like the specific heat at constant lateral pressure and the degree of ionization, associated with the fraction of charged lipid headgroups.

Accurate prediction of the Si/SiO(2) interface band offset using the self-consistent ab initio DFT/LDA-1/2 method

We use the density functional theory/local-density approximation (DFT/LDA)-1/2 method [L. G. Ferreira , Phys. Rev. B 78, 125116 (2008)], which attempts to fix the electron self-energy deficiency of DFT/LDA by half-ionizing the whole Bloch band of the crystal, to calculate the band offsets of two Si/SiO(2) interface models. Our results are similar to those obtained with a ""state-of-the-art"" GW approach [R. Shaltaf , Phys. Rev. Lett. 100, 186401 (2008)], with the advantage of being as computationally inexpensive as the usual DFT/LDA. Our band gap and band offset predictions are in excellent agreement with experiments.

Dispersion of electron g-factor with optical transition energy in (In,Ga)As/GaAs self-assembled quantum dots

The electron spin precession about an external magnetic field was studied by Faraday rotation on an inhomogeneous ensemble of singly charged, self-assembled (In,Ga)As/GaAs quantum dots. From the data the dependence of electron g-factor on optical transition energy was derived. A comparison with literature reports shows that the electron g-factors are quite similar for quantum dots with very different geometrical parameters, and their change with transition energy is almost identical. (C) 2011 American Institute of Physics. [doi:10.1063/1.3588413]

Spin dynamics of NiCl(2)-4SC(NH(2))(2) in the field-induced ordered phase

NiCl(2)-4SC(NH(2))(2) (known as DTN) is a spin-1 material with a strong single-ion anisotropy that is regarded as a new candidate for Bose-Einstein condensation (BEC) of spin degrees of freedom. We present a systematic study of the low-energy excitation spectrum of DTN in the field-induced magnetically ordered phase by means of high-field electron spin resonance measurements at temperatures down to 0.45 K. We argue that two gapped modes observed in the experiment can be consistently interpreted within a four-sublattice antiferromagnet model with a finite interaction between two tetragonal subsystems and unbroken axial symmetry. The latter is crucial for the interpretation of the field-induced ordering in DTN in terms of BEC.

Photonic Band Gaps in One-Dimensionally Ordered Cold Atomic Vapors

We experimentally investigate the Bragg reflection of light at one-dimensionally ordered atomic structures by using cold atoms trapped in a laser standing wave. By a fine-tuning of the periodicity, we reach the regime of multiple reflection due to the refractive index contrast between layers, yielding an unprecedented high reflectance efficiency of 80%. This result is explained by the occurrence of a photonic band gap in such systems, in accordance with previous predictions.

Anisotropic Confinement, Electronic Coupling and Strain Induced Effects Detected by Valence-Band Anisotropy in Self-Assembled Quantum Dots

A method to determine the effects of the geometry and lateral ordering on the electronic properties of an array of one-dimensional self-assembled quantum dots is discussed. A model that takes into account the valence-band anisotropic effective masses and strain effects must be used to describe the behavior of the photoluminescence emission, proposed as a clean tool for the characterization of dot anisotropy and/or inter-dot coupling. Under special growth conditions, such as substrate temperature and Arsenic background, 1D chains of In(0.4)Ga(0.6) As quantum dots were grown by molecular beam epitaxy. Grazing-incidence X-ray diffraction measurements directly evidence the strong strain anisotropy due to the formation of quantum dot chains, probed by polarization-resolved low-temperature photoluminescence. The results are in fair good agreement with the proposed model.

Exotic phases induced by strong spin-orbit coupling in ordered double perovskites

We construct and analyze a microscopic model for insulating rocksalt ordered double perovskites, with the chemical formula A(2)BB'O(6), where the B' atom has a 4d(1) or 5d(1) electronic configuration and forms a face-centered-cubic lattice. The combination of the triply degenerate t(2g) orbital and strong spin-orbit coupling forms local quadruplets with an effective spin moment j=3/2. Moreover, due to strongly orbital-dependent exchange, the effective spins have substantial biquadratic and bicubic interactions (fourth and sixth order in the spins, respectively). This leads, at the mean-field level, to three main phases: an unusual antiferromagnet with dominant octupolar order, a ferromagnetic phase with magnetization along the [110] direction, and a nonmagnetic but quadrupolar ordered phase, which is stabilized by thermal fluctuations and intermediate temperatures. All these phases have a two-sublattice structure described by the ordering wave vector Q=2 pi(001). We consider quantum fluctuations and argue that in the regime of dominant antiferromagnetic exchange, a nonmagnetic valence-bond solid or quantum-spin-liquid state may be favored instead. Candidate quantum-spin-liquid states and their basic properties are described. We also address the effect of single-site anisotropy driven by lattice distortions. Existing and possible future experiments are discussed in light of these results.

Structural control of gold nanoparticles self-assemblies by layer-by-layer process

This work presents a novel way to introduce gold nanoparticles (Au NPs) in a multilayer polymer produced by the layer-by-layer (LbL) assembling technique. The technique chosen shows that, depending on the pH used, different morphological structures can be obtained from monolayer or bilayer Au NPs. The MEIS and RBS techniques allowed for the modelling of the interface polymer-NPs, as well as the understanding of the interaction of LbL system, when adjusting the pH in weak polyelectrolytes. The process reveals that the optical properties of multilayer systems could be fine-tuned by controlling the addition of metallic nanoparticles, which could also modify specific polarization responses.