Structure of ionic liquids of 1-alkyl-3-methylimidazolium cations: a systematic computer simulation study

Molecular dynamics simulations of room temperature molten salts (ionic liquids) containing imidazolium cations have been performed. Ten different systems were simulated at 323 K by using united atom force fields, in which the anion size (F-, Cl-, Br-, and PF6-) and the length of the alkyl chain of 1-alkyl-3-methylimidazolium cations (1-methyl-, 1-ethyl-, 1-butyl-, and 1-octyl-) were systematically varied. It is shown that the resulting equilibrium structures account for the observed features of experimental static structure factors when available. A detailed analysis of the simultaneous effect of changing the anion and the alkyl chain on the preferential location of nearest-neighbor anions around the cations is provided. It is shown that regions above and below the imidazolium ring are the preferential ones in case of large anions. By increasing the length of the alkyl chain, nearest-neighbor anions are pushed away from the volume occupied by the flexible alkyl chain. Partial structure factors of 1-butyl- and 1-octyl- derivatives display a peak at a wave vector smaller than the main peak, indicating the occurrence of an intermediate range order in these ionic liquids due to the presence of long alkyl chains.     

Novel pulsed switched power supply for a fast field cycling NMR spectrometer

In this paper, we outline the operating principles of a pulsed switched power supply for a fast field-cycling nuclear magnetic resonance spectrometer. The power supply uses a variant of a four-quadrant chopper with a duty cycle that defines the average output current. With this topology only two semiconductors are necessary to drive hundreds of amperes with an output power of several kilowatts. The output current ripple has a well-defined shape that can be reduced to acceptable values by a careful design of the semiconductors' controlling circuits and drivers. A power supply prototype was tested with a home build air-core magnet operating with fields between 0 and 0.21 T. The system is computer controlled using pulse generator and data acquisition PC cards, and specific user-friendly home-developed software. A comparative proton relaxometry study in two well-known liquid crystal compounds 5CB and MBBA was performed to check the reproducibility of the T1 measurements.     

<Emphasis Type="BoldItalic">g</Emphasis> -factor engineering and control in self-assembled quantum dots

The knowledge of electron and hole g-factors, in particular their control and engineering, is the key to the use of the spin degree of freedom for information processing in solid-state systems. The electronic g-factor will be material-dependent, the effect being larger for materials with large spin–orbit coupling. Since electrons can be individually trapped in quantum dots in a controllable manner, they may represent a good platform for the implementation of quantum information processing devices. Here we use self-assembled quantum dots of InAs embedded in GaAs for the g-factor control and engineering. PACS 81.07.Ta; 73.22.Dj; 73.63.Kv     

Expression of results with uncertainty for the determination of pesticides in melon--experience in a proficiency test.

The expression of results with an uncertainty through the "bottom-up" approach, involving the estimation and combination of all the sources of uncertainty, represents a challenge when the analytical method includes mass transfer steps (MTS). These steps (e.g. extraction, evaporation, digestion, etc.) with inherently different from 100% recoveries lack models capable of describing their precision and efficiency. Recently, a new methodology was published aimed at the estimation of the performance of these critical steps. Comparison of the experimental dispersion from the replicated analysis of spiked samples with the combination of the uncertainty associated with gravimetric, volumetric and instrumental quantification steps (described by well established models) allows the estimation of the MTS uncertainty. Evaluation of the behaviour of the MTS within the analytical range supports the use of developed estimations over a wide concentration range. This methodology was applied, with success, to the determination of pesticide residues in melon in one particular proficiency test organised by the Food Analysis Performance Assessment Scheme (FAPAS) between November 2000 and February 2001.     

Rank Properties in Finite Semigroups II: The Small Rank and the Large Rank

This paper is concerned with the application of two possible definitions of rank to certain well-known semigroups.AMS Subject Classification (2000), 20M10     

Energetic and structural characterization of 2‐R‐3‐methylquinoxaline‐1,4‐dioxides (R = benzoyl or tert‐butoxycarbonyl): experimental and computational studies

The gaseous standard molar enthalpies of formation of two 2‐R‐3‐methylquinoxaline‐1,4‐dioxides (R = benzoyl or tert‐butoxycarbonyl), at T = 298.15 K, were derived using the values for the enthalpies of formation of the compounds in the condensed phase, measured by static bomb combustion calorimetry, and for the enthalpies of sublimation, measured by Knudsen effusion, using a quartz crystal oscillator. The three dimensional structure of 2‐tert‐butoxycarbonyl‐3‐methylquinoxaline‐1,4‐dioxide has been obtained by X‐ray crystallography showing that the two N? O bond lengths in this compound are identical. The experimentally determined geometry in the crystal is similar to that obtained in the gas‐phase after computations performed at the B3LYP/6‐311 + G(2d,2p) level of theory. The experimental and computational results reported allow to extend the discussion about the influence of the molecular structure on the dissociation enthalpy of the N? O bonds for quinoxaline 1,4‐dioxide derivatives. As found previously, similar N? O bond lengths in quinoxaline‐1,4‐dioxide compounds are not linked with N? O bonds having the same strength. Copyright © 2007 John Wiley & Sons, Ltd.     

The contribution of high frequencies to human brain activity underlying horizontal localization of natural spatial sounds

Background  

In the field of auditory neuroscience, much research has focused on the neural processes underlying human sound localization. A recent magnetoencephalography (MEG) study investigated localization-related brain activity by measuring the N1m event-related response originating in the auditory cortex. It was found that the dynamic range of the right-hemispheric N1m response, defined as the mean difference in response magnitude between contralateral and ipsilateral stimulation, reflects cortical activity related to the discrimination of horizontal sound direction. Interestingly, the results also suggested that the presence of realistic spectral information within horizontally located spatial sounds resulted in a larger right-hemispheric N1m dynamic range. Spectral cues being predominant at high frequencies, the present study further investigated the issue by removing frequencies from the spatial stimuli with low-pass filtering. This resulted in a stepwise elimination of direction-specific spectral information. Interaural time and level differences were kept constant. The original, unfiltered stimuli were broadband noise signals presented from five frontal horizontal directions and binaurally recorded for eight human subjects with miniature microphones placed in each subject's ear canals. Stimuli were presented to the subjects during MEG registration and in a behavioral listening experiment.     

A hybrid heuristic for a multi-objective real-life car sequencing problem with painting and assembly line constraints

We address a multi-objective version of the car sequencing problem, which consists in sequencing a given set of cars to be produced in a single day, minimizing the number of violations of assembly constraints and the number of paint color changes in the production line. We propose a set of heuristics for approximately solving this problem, based on the paradigms of the VNS and ILS metaheuristics, to which further intensification and diversification strategies have been added. Computational results on real-life test instances are reported. The work presented in this paper obtained the second prize in the ROADEF challenge 2005 sponsored by Renault.     

Consecutive customer losses in oscillating GIX/M//n systems with state dependent services rates

We address the probability that k or more Consecutive Customer Losses take place during a busy period of a queue, the so-called k-CCL probability, for oscillating GI ^X /M//n systems with state dependent services rates, also denoted as GI ^X /M(m)−M(m)//n systems, in which the service rates oscillate between two forms according to the evolution of the number of customers in the system. We derive an efficient algorithm to compute k-CCL probabilities in these systems starting with an arbitrary number of customers in the system that involves solving a linear system of equations. The results derived are illustrated for specific sets of parameters.