Liquid structure of the ionic liquid, 1-methyl-4-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide determined from neutron scattering and molecular dynamics simulations

The liquid structure of 1-methyl-4-cyanopyridinium bis {(trifluoromethyl)sulfonyl}imide, a prototypical ionic liquid containing an electron-withdrawing group on the cation, has been investigated at 368 K. Experimental neutron scattering combined with empirical potential structure refinement analysis of the data and classical molecular dynamics simulations have been used to probe the liquid structure in detail. Both techniques generated highly consistent results that provide valuable validation of the force fields and refinement approaches. A significant degree of apparent charge ordering is found in the liquid structure, although the nonspherical shape of the ions results in interpenetration of cations into the first shell of adjacent cations, with much shorter closest contact distances than the averaged center-of-mass cation-cation and cation-anion separations.

Structure and solvation in ionic liquids

This Account describes experimental data used to understand the structure of ionic liquids and solute-solvent interactions of both molecular solutes and dissolved metal complexes. In general, the structures of the ionic liquids determined from experimental data show good agreement with both simulated structures and solid-state structures. For all ionic liquids studied, strong charge ordering is found leading to long-range order even in the presence of a solute. For dissolved metal complexes, the ionic liquid is not innocent and a clear dependence on the speciation is observed with variations in both the cation and anion.

Liquid structure of the ionic liquid 1,3-dimethylimidazolium bis{(trifluoromethyl)sulfonyl}amide

Neutron diffraction has been used to determine the liquid structure of 1,3-dimethylimidazolium bis{( trifluoromethyl) sulfonyl} amide ([dmim][NTf2]). Significantly smaller charge ordering is found in this liquid compared with analogous chloride and hexafluorophosphate salts due to the diffuse charge density and size of the [NTf2](-) anion. This is manifested in a much larger cation-cation and cation-anion separation and an overlap of the cation-cation and cation-anion shells. Comparison of the liquid structure with the crystal structure reported by Holbrey et al. ( Dalton Trans. 2004, 2267) indicates little correlation, for example, the [NTf2](-) anion adopts a trans orientation predominantly in the liquid whereas a cis orientation is found in the solid phase.

The first polarimetric signatures of infrared jets in X-ray binaries

We present near-infrared linear spectropolarimetry of a sample of persistent X-ray binaries, Sco X-1, Cyg X-2, and GRS 1915+105. The slopes of the spectra are shallower than what is expected from a standard steady state accretion disk, and can be explained if the near-infrared flux contains a contribution from an optically thin jet. For the neutron star systems, Sco X-1 and Cyg X-2, the polarization levels at 2.4 mu m are 1.3% +/- 0.10% and 5.4% +/- 0.7%, respectively, which is greater than the polarization level at 1.65 mu m. This cannot be explained by interstellar polarization or electron scattering in the anisotropic environment of the accretion flow. We propose that the most likely explanation is that this is the polarimetric signature of synchrotron emission arising from close to the base of the jets in these systems. In the black hole system GRS 1915+105 the observed polarization, although high (5.0% +/- 1.2% at 2.4 mu m), may be consistent with interstellar polarization. For Sco X-1 the position angle of the radio jet on the sky is approximately perpendicular to the near-infrared position angle (electric vector), suggesting that the magnetic field is aligned with the jet. These observations may be a first step toward probing the ordering, alignment, and variability of the outflow magnetic field in a region closer to the central accreting object than is observed in the radio band.

The outflow ranking method for weighted directed graphs

A ranking method assigns to every weighted directed graph a (weak) ordering of the nodes. In this paper we axiomatize the ranking method that ranks the nodes according to their outflow using four independent axioms. Besides the well-known axioms of anonymity and positive responsiveness we introduce outflow monotonicity – meaning that in pairwise comparison between two nodes, a node is not doing worse in case its own outflow does not decrease and the other node’s outflow does not increase – and order preservation – meaning that adding two weighted digraphs such that the pairwise ranking between two nodes is the same in both weighted digraphs, then this is also their pairwise ranking in the ‘sum’ weighted digraph. The outflow ranking method generalizes the ranking by outdegree for directed graphs, and therefore also generalizes the ranking by Copeland score for tournaments.

Polarimetric signatures of infrared jets in X-ray binaries

We present near-infrared linear spectropolarimetry of a sample of persistent X-ray binaries, Sco X-1, Cyg X-2 and GRS 1915+105. For Sco X-1 and Cyg X-2, the polarization levels at 2.4 µm are 1.3+/-0.10% and 5.4+/-0.7%, respectively, which is greater than the polarization level at 1.65 µm. This cannot be explained by interstellar polarization or electron scattering in the anisotropic environment of the accretion flow. We propose that the most likely explanation is that this is the polarimetric signature of synchrotron emission arising from close to the base of the jet. For Sco X-1 the position angle of the radio jet on the sky is approximately perpendicular to the near-infrared position angle (electric vector), suggesting that the magnetic field is aligned with the jet. These observations may be a first step towards probing the ordering, alignment, and variability of the outflow magnetic field, in a region closer to the central accreting object than is observed in the radio band.

High precision C-14 dating of Holocene peat deposits: A comparison of Bayesian calibration and wiggle-matching approaches

The chronologies of five northern European ombrotrophic peat bogs subjected to a large ANIS C-14 dating effort (32-44 dates/site) are presented here. The results of Bayesian calibration (BCal) of dates with a prior assumption of chronological ordering were compared with a Bayesian wiggle-match approach (Bpeat) which assumes constant linear accumulation over sections of the peat profile. Interpolation of BCal age estimates of dense sequences of C-14 dates showed variable patterns of peat accumulation with time, with changes in accumulation occurring at intervals ranging from 20 to 50 cm. Within these intervals, peat accumulation appeared to be relatively linear. Close analysis suggests that some of the inferred variations in accumulation rate were related to the plant macrofossil composition of the peat. The wiggle-matched age-depth models had relatively high chronological uncertainty within intervals of closely spaced 14 C dates, suggesting that the premise of constant linear accumulation over large sections of the peat profile is unrealistic. Age models based on the assumption of linear accumulation over large parts of a peat core (and therefore only effective over millennial timescales), are not compatible with studies examining environmental change during the Holocene, where variability often occurs at decadal to centennial time-scales. Ideally, future wiggle-match age models should be constrained, with boundaries between sections based on the plant macrofossil composition of the peat and physical-chemical parameters such as the degree of decomposition. Strategies for the selection of material for dating should be designed so that there should be enough C-14 dates to accurately reconstruct the peat accumulation rate of each homogeneous stratigraphic unit. (c) 2006 Elsevier Ltd. All rights reserved.

Handling Inconsistency In Distributed Software Requirements Specifications Based On Prioritized Merging

Developing a desirable framework for handling inconsistencies in software requirements specifications is a challenging problem. It has been widely recognized that the relative priority of requirements can help developers to make some necessary trade-off decisions for resolving con- flicts. However, for most distributed development such as viewpoints-based approaches, different stakeholders may assign different levels of priority to the same shared requirements statement from their own perspectives. The disagreement in the local levels of priority assigned to the same shared requirements statement often puts developers into a dilemma during the inconsistency handling process. The main contribution of this paper is to present a prioritized merging-based framework for handling inconsistency in distributed software requirements specifications. Given a set of distributed inconsistent requirements collections with the local prioritization, we first construct a requirements specification with a prioritization from an overall perspective. We provide two approaches to constructing a requirements specification with the global prioritization, including a merging-based construction and a priority vector-based construction. Following this, we derive proposals for handling inconsistencies from the globally prioritized requirements specification in terms of prioritized merging. Moreover, from the overall perspective, these proposals may be viewed as the most appropriate to modifying the given inconsistent requirements specification in the sense of the ordering relation over all the consistent subsets of the requirements specification. Finally, we consider applying negotiation-based techniques to viewpoints so as to identify an acceptable common proposal from these proposals.

Measuring conflict and agreement between two prioritized knowledge bases in possibilistic logic.

In this paper we investigate the relationship between two prioritized knowledge bases by measuring both the conflict and the agreement between them.First of all, a quantity of conflict and two quantities of agreement are defined. The former is shown to be a generalization of the well-known Dalal distance which is the hamming distance between two interpretations. The latter are, respectively, a quantity of strong agreement which measures the amount ofinformation on which two belief bases “totally” agree, and a quantity of weak agreement which measures the amount of information that is believed by onesource but is unknown to the other. All three quantity measures are based on the weighted prime implicant, which represents beliefs in a prioritized belief base. We then define a degree of conflict and two degrees of agreement based on our quantity of conflict and quantities of agreement. We also consider the impact of these measures on belief merging and information source ordering.

The negatively charged nitrogen-vacancy centre in diamond: the electronic solution

The negatively charged nitrogen-vacancy centre in diamond is a unique defect centre in diamond that possesses properties highly suited to many applications, including quantum information processing, quantum metrology, and biolabelling. Although the unique properties of the centre have been extensively documented and utilised, a detailed understanding of the physics of the centre has not yet been achieved. Indeed there persists a number of points of contention regarding the electronic structure of the centre, such as the ordering of the dark intermediate singlet states. Without a sound model of the centre’s electronic structure, the understanding of the system’s unique dynamical properties can not effectively progress. In this work, the molecular model of the defect centre is fully developed to provide a self consistent model of the complete electronic structure of the centre. The application of the model to describe the effects of electric, magnetic and strain interactions, as well as the variation of the centre’s fine structure with temperature, provides an invaluable tool to those studying the centre and a means to design future experiments and ab initio studies of this important defect centre.

Information theoretic measures of UHG graphs with low computational complexity

We introduce a novel graph class we call universal hierarchical graphs (UHG) whose topology can be found numerously in problems representing, e.g., temporal, spacial or general process structures of systems. For this graph class we show, that we can naturally assign two probability distributions, for nodes and for edges, which lead us directly to the definition of the entropy and joint entropy and, hence, mutual information establishing an information theory for this graph class. Furthermore, we provide some results under which conditions these constraint probability distributions maximize the corresponding entropy. Also, we demonstrate that these entropic measures can be computed efficiently which is a prerequisite for every large scale practical application and show some numerical examples. (c) 2007 Elsevier Inc. All rights reserved.

Spontaneous nucleation of structural defects in inhomogeneous ion chains

Structural defects in ion crystals can be formed during a linear quench of the transverse trapping frequency across the mechanical instability from a linear chain to a zigzag structure. The density of defects after the sweep can be conveniently described by the Kibble-Zurek mechanism (KZM). In particular, the number of kinks in the zigzag ordering can be derived from a time-dependent Ginzburg-Landau equation for the order parameter, here the zigzag transverse size, under the assumption that the ions are continuously laser cooled. In a linear Paul trap, the transition becomes inhomogeneous, since the charge density is larger in the center and more rarefied at the edges. During the linear quench, the mechanical instability is first crossed in the center of the chain, and a front, at which the mechanical instability is crossed during the quench, is identified that propagates along the chain from the center to the edges. If the velocity of this front is smaller than the sound velocity, the dynamics become adiabatic even in the thermodynamic limit and no defect is produced. Otherwise, the nucleation of kinks is reduced with respect to the case in which the charges are homogeneously distributed, leading to a new scaling of the density of kinks with the quenching rate. The analytical predictions are verified numerically by integrating the Langevin equations of motion of the ions, in the presence of a time-dependent transverse confinement. We argue that the non-equilibrium dynamics of an ion chain in a Paul trap constitutes an ideal scenario to test the inhomogeneous extension of the KZM, which lacks experimental evidence to date.

Influence of ionic liquids on the crystalline structure of nanocolloids

This communication demonstrates that ionic liquids can alter the crystallinity and chemical ordering of nanocolloids synthesized in solution.

Extreme events and the morphodynamics of gravel-dominated coastal barriers: Strengthening uncertain ground

The long-term morphodynamic ordering of gravel-dominated coastal systems (GDCS), many of which serve as coastal defences in northwest Europe, is dominated by extreme events that generate barrier crest overflow. An understanding of this morphodynamic ordering is fraught with several unresolved difficulties. These are related to the twin problems of the inadequacy of pertinent morphodynamic parameterisation and of obtaining data from modern shores enabling such parameterisation. Major uncertainties concern the timing of over-crest flow in terms of return period of extreme elevation; the intensity and structure of the overflow field; antecedent beachface characteristics in response to storms; the rate of relative sea-level change; tidal stage control; and barrier resistance to forcing, itself determined by a number of unknowns including barrier form and size, sediment size and mosaics, and barrier resilience. While generalised extreme value modelling may provide a means of characterising overwashing return-period and its variability, exceptional tsunami events are outside the scope of such modelling. The characterisation of GDCS morphodynamics in terms of the forcing extreme events will necessitate integrating some or all of these parameters into a single model.

Detection of Entanglement in Ultracold Lattice Gases

Probing non trivial magnetic ordering in quantum magnets realized with ultracold lattice gases demands detection methods with some spatial resolution built on it. Here we demonstrate that the Faraday matter-light interface provides an experimentally feasible tool to distinguish indubitably different quantum phases of a given many-body system in a non-demolishing way. We illustrate our approach by focussing on the Heisenberg chain for spin-1 bosons in the presence of a SU(2) symmetry breaking field. We explain how using the light signal obtained via homodyne detection one can reconstruct the phase diagram of the model. Further we show that the very same technique that provides a direct experimentally measurable signal of different order parameters can be extended to detect also the presence of multipartite entanglement in such systems.