Ab-initio calculations for a realistic sensor: A study of CO sensors based on nitrogen-rich carbon nanotubes

The use of nanoscale low-dimensional systems could boost the sensitivity of gas sensors. In this work we simulate a nanoscopic sensor based on carbon nanotubes with a large number of binding sites using ab initio density functional electronic structure calculations coupled to the Non-Equilibrium Green's Function formalism. We present a recipe where the adsorption process is studied followed by conductance calculations of a single defect system and of more realistic disordered system considering different coverages of molecules as one would expect experimentally. We found that the sensitivity of the disordered system is enhanced by a factor of 5 when compared to the single defect one. Finally, our results from the atomistic electronic transport are used as input to a simple model that connects them to experimental parameters such as temperature and partial gas pressure, providing a procedure for simulating a realistic nanoscopic gas sensor. Using this methodology we show that nitrogen-rich carbon nanotubes could work at room temperature with extremely high sensitivity. Copyright 2012 Author(s). This article is distributed under a Creative Commons Attribution 3.0 Unported License. [http://dx.doi.org/10.1063/1.4739280]

Classical magnetoresistance of a ballistic electron gas constrained to non-planar topographies in a lattice of antidots under tilted magnetic field

The classical magnetoresistance of a two-dimensional electron gas constrained to non-planar topographies, in antidot lattices, and under the influence of tilted magnetic field in arbitrary direction is numerically studied. (C) 2012 Elsevier B.V. All rights reserved.

Growth kinetics of CdS in germanium oxide glassy matrix

In the present work we revisit the size data of CdS microcrystals previously collected in the glassy matrix of Germanium oxide. The CdS clusters analyzed using electron microscopy images have shown a wurtzite structure. The mean average radius, dispersion and volume evaluated from the histograms showed good agreement for t(1/3), t(2/3) and t laws, respectively. We observed that the amount of microcrystals remains constant throughout the heat treatment process, as well as that the radii distribution has a lower limit and increases with heat treatment. The distribution of radii follows a distribution similar to the Lifshitz-Slyozov-Wagner distribution limited in the origin. Discussions led to the conclusion that the growth of CdS is a process that occurs after the fluctuating nucleation and coalescence phases. We then analyze the growth process, assuming that the evaporation is overcome by the precipitation rate, stabilizing all clusters with respect to dissolution back into the matrix. The problem was simplified neglecting anisotropy and the assuming a spherical shape for clusters and particles. The low interface tension was described in terms of an empirical potential barrier in the surface of the cluster. The growth dynamics developed considering that the number of clusters remains constant, and that the minimum size of these clusters grow with time, as the first order approximation showed a good agreement with the flaw. (C) 2012 Elsevier B.V. All rights reserved.

Characterization of flexible DNA films

Polymer electrolytes (PEs) are currently the focus of much attention as potential electrolytes in electrochemical devices such as batteries, display devices and sensors. Deoxyribonucleic acid (DNA) as an important biological macromolecule has electric conducting electrochemical properties and unique three dimensional structures. With the goal of developing a new family of environmentally friendly multifunctional biohybrid materials displaying simultaneously high ionic conductivity we have produced in the present work, flexible films based on DNA, incorporating ionic liquids (ILs). Over the last decade ILs have been employed as a new media in electrochemistry and electroanalysis. The materials studied here have been characterized by means of Differential Scanning Calorimetry, Complex Impedance Spectroscopy and Cyclic Voltammetry. (C) 2012 Elsevier B.V. All rights reserved.

The analytic torsion of a disc

In this article, we study the Reidemeister torsion and the analytic torsion of the m dimensional disc, with the Ray and Singer homology basis (Adv Math 7:145-210, 1971). We prove that the Reidemeister torsion coincides with a power of the volume of the disc. We study the additional terms arising in the analytic torsion due to the boundary, using generalizations of the Cheeger-Muller theorem. We use a formula proved by Bruning and Ma (GAFA 16:767-873, 2006) that predicts a new anomaly boundary term beside the known term proportional to the Euler characteristic of the boundary (Luck, J Diff Geom 37:263-322, 1993). Some of our results extend to the case of the cone over a sphere, in particular we evaluate directly the analytic torsion for a cone over the circle and over the two sphere. We compare the results obtained in the low dimensional cases. We also consider a different formula for the boundary term given by Dai and Fang (Asian J Math 4:695-714, 2000), and we compare the results. The results of these work were announced in the study of Hartmann et al. (BUMI 2:529-533, 2009).

Microstructure and metal-insulator transition in single crystalline KMo4O6

High quality KMo4O6 single crystals with tetragonal structure (space group P4/mbm) have been prepared by fused salt electrolysis. The crystals were studied by scanning electron microscopy (SEM), X-ray diffractometry, electrical resistivity, and magnetization measurements. X-ray powder diffraction patterns and SEM have given some information on the growth of single crystals. Electrical resistivity as a function of temperature shows that the KMo4O6 compound is a bad metal with resistivity change of approximately 30% in the temperature range from 2 to 300K. A metal-insulator transition (MIT), observed at approximately 110K, has been also confirmed for this material. Magnetization as a function of temperature agrees with previous report, however a magnetic ordering has been observed in M(H) curves in the whole temperature range.

Obese elderly women exhibit low postural stability: a novel three-dimensional evaluation system

OBJECTIVE: The aim of this study was to evaluate the multisegmental static postural balance of active eutrophic and obese elderly women using a three-dimensional system under different sensory conditions. METHODS: A cross-sectional study was conducted on 31 elderly women (16 eutrophic and 15 obese) aged 65 to 75 years. The following anthropometric measurements were obtained: weight, height, waist and hip circumference, and handgrip strength. The physical activity level was evaluated using the International Physical Activity Questionnaire. Body composition was measured using the deuterium oxide dilution technique. The Polhemus (R) Patriot (three-dimensional) equipment was used to measure the parameters of postural balance along the anteroposterior and laterolateral axes. The data acquisition involved one trial of 60 s to test the limit of stability and four trials of 90 s each under the following conditions: (1) eyes open, stable surface; (2) eyes closed, stable surface; (3) eyes open, unstable surface; and (4) eyes closed, unstable surface. RESULTS: For the limit of stability, significant differences were observed in the maximum anteroposterior and laterolateral displacement (p<0.01) and in the parameter maximum anteroposterior displacement in the eyes closed stable surface condition (p<0.01) and maximum anteroposterior and laterolateral displacement in the eyes open unstable surface (p<0.01 and p = 0.03) and eyes closed unstable surface (p<0.01 and p<0.01) conditions. CONCLUSIONS: Obese elderly women exhibited a lower stability limit (lower sway area) compared with eutrophic women, leaving them more vulnerable to falls.