Explosive chemistry: Simulating the chemistry of energetic materials at extreme conditions

In this article, we review recent atomistic computational techniques to study the electronic structure aspects and chemistry of energetic materials at high-pressure and/or high temperature. While several mechanisms have been proposed for the initial events of energetic materials at high-pressure, we explore the validity of a proposed shear-induced local metallization via molecular bond bending in the insensitive explosive TATB. We study the effect of high-stress (both uniform and uniaxial) on the electronic energy band-gap and the first chemical event of a prototypical energetic material, that of nitromethane. We also determine chemical reactions rate laws and decomposition mechanisms from a quantum-based molecular dynamics simulation of HMX, a widely used explosive material, at conditions of high density and temperature similar to that encounter under detonation. Finally, we review a new multi-scale computational tool recently developed to model the shock-induced chemistry of energetic materials at the atomistic level, and report its applicability to shocked solid nitromethane. This revised version was published online in June 2006 with corrections to the Cover Date.     

On the time-domain scattering by a passive classical frequency dependent wedge-shaped region in a lossy dispersive medium

The time-scattering of an electromagnetic wave by a wedge-shaped region in a lossy medium, both with frequency dependent electric characteristics, is analyzed for plane wave and line source illuminations. New exact analytical expressions, satisfying explicitely the causality and allowing useful physical decompositions of the field, are obtained in these cases, using the particularities of the harmonic response in Sommerfeld-Maliuzhinets integral, especially original properties of the spectral function attached to it.     

An integrated system to remote monitor and control anaerobic wastewater treatment plants through the internet.

The TELEMAC project brings new methodologies from the Information and Science Technologies field to the world of water treatment. TELEMAC offers an advanced remote management system which adapts to most of the anaerobic wastewater treatment plants that do not benefit from a local expert in wastewater treatment. The TELEMAC system takes advantage of new sensors to better monitor the process dynamics and to run automatic controllers that stabilise the treatment plant, meet the depollution requirements and provide a biogas quality suitable for cogeneration. If the automatic system detects a failure which cannot be solved automatically or locally by a technician, then an expert from the TELEMAC Control Centre is contacted via the internet and manages the problem.     

Perceived stress management skill mediates the relationship between optimism and positive mood following radical prostatectomy.

This study evaluated relations among optimism, perceived stress management skills (PSMS), and positive mood in 46 men who had surgical treatment for localized prostate cancer. The authors found that optimism, PSMS, and positive mood scores were positively correlated. Positive mood was unrelated to demographic and disease-related control variables. In a hierarchical regression model controlling for PSMS, the relationship between optimism and positive mood became nonsignificant, whereas PSMS remained a correlate of positive mood. Results suggest that the relationship between optimism and positive mood may be mediated by belief in being able to use stress management techniques effectively. (PsycINFO Database Record (c) 2010 APA, all rights reserved)     

The impact of roasting on the ochratoxin A content of coffee

Roasting coffee led to a drop in the ochratoxin A (OTA) concentration, as measured by the reference method, especially for dark type roasts. The way the beverage was prepared also affected the OTA content, which could paradoxically be higher than that of the initial roasted coffee. Assays on the thermal stability of pure OTA showed that it ought to be found in larger quantities in roasted coffee. This suggested that OTA was masked by reactions with the substrate during roasting. The absence of OTA in green coffee is therefore the best guarantee of safety.     

A Nonvolatile Organic Memory Device Using ITO Surfaces Modified by Ag‐Nanodots

We report on a single‐layer organic memory device made of poly(N‐vinylcarbazole) embedded between an Al electrode and ITO modified with Ag nanodots (Ag‐NDs). Devices exhibit high ON/OFF switching ratios of 10⁴. This level of performance could be achieved by modifying the ITO electrodes with some Ag‐NDs that act as trapping sites, reducing the current in the OFF state. Temperature dependence of the electrical characteristics suggest that the current of the low‐resistance state can be attributed to Schottky charge tunnelling through low‐resistance pathways of Al particles in the polymer layer and that the high‐resistance state can be controlled by charge trapping by the Al particles and Ag‐NDs.     

Algorithms for determining planar area properties from peripheral points

The determination of planar properties—cross sectional areas, centroids, moments of inertia, and so forth—plays a central role in the solution of many diverse engineering problems. Despite the increasing availability of computational power to engineers and students alike in recent years with the advent of small desktop computers, however, the traditionally laborious and error-prone methods of making these determinations, involving area decomposition or strip integration, are still being taught to the present generation of engineering students, mostly due to a lack of suitable alternative techniques. These classical methods are found to be particularly difficult to adapt to general computational algorithms. This work presents a novel approach, requiring only the peripheral points of any planar area as inputs, and is ideally suited for numerical methods. It is shown that all planar properties of technical interest can be generated, once and for all, with straightforward algorithms that are readily programmed in any scientific computing language, or adapted to typical spreadsheet formats. These algorithms are fully general and require no decision-making on the part of the user. Various worked examples are presented.