Inelastic neutron scattering study of hydrogen in d(8)-THFD(2)O ice clathrate

In situ neutron inelastic scattering experiments on hydrogen adsorbed into a fully deutrated tetrahydrofuran-water ice clathrate show that the adsorbed hydrogen has three rotational excitations (transitions between J=0 and 1 states) at approximately 14 meV in both energy gain and loss. These transitions could be unequivocally assigned since there was residual orthohydrogen at low temperatures (slow conversion to the ground state) resulting in an observable J=1-->0 transition at 5 K (kT=0.48 meV). A doublet in neutron energy loss at approximately 28.5 meV is interpreted as J=1-->2 transitions. In addition to the transitions between rotational states, there are a series of peaks that arise from transitions between center-of-mass translational quantum states of the confined hydrogen molecule. A band at approximately 9 meV can be unequivocally interpreted as a transition between translational states, while broad features at 20, 25, 35, and 50-60 meV are also interpreted to as transitions between translational quantum states. A detailed comparison is made with a recent five-dimensional quantum treatment of hydrogen in the smaller dodecahedral cage in the SII ice-clathrate structure. Although there is broad agreement regarding the features such as the splitting of the J=1 degeneracy, the magnitude of the external potential is overestimated. The numerous transitions between translational states predicted by this model are in poor agreement with the experimental data. Comparisons are also made with three simple exactly solved models, namely, a particle in a box, a particle in a sphere, and a particle on the surface of a sphere. Again, there are too many predicted features by the first two models, but there is reasonable agreement with the particle on a sphere model. This is consistent with published quantum chemistry results for hydrogen in the dodecahedral 5(12) cage, where the center of the cage is found to be energetically unfavorable, resulting in a shell-like confinement for the hydrogen molecule wave function. These results demonstrate that translational quantum effects are very significant and a classical treatment of the hydrogen molecule dynamics is inappropriate under such conditions.     

A resource-efficient and highly flexible procedure for a three-component synthesis of 2-imidazolines

A multicomponent reaction between alpha-acidic isonitriles, primary amines, and carbonyl compounds was studied using 14 different solvents. Depending on the isocyanide that was used, optimal yields for the three-component synthesis of 2H-2-imidazolines were observed in different solvents. The solvents could be used as purchased, and in situ preformation of the imine was not required. By selecting the appropriate solvent, it was possible to considerably expand the range of compatible isocyanides toward less alpha-acidic isocyanides. Further process simplification was achieved by performing the reaction at higher concentrations and avoiding purification by column chromatography, resulting in a fast, easy to perform, and resource-efficient protocol for this three-component reaction.     

Synthesis of dehydrobenzo[18]annulene derivatives and formation of self-assembled monolayers: implications of core size on alkyl chain interdigitation

The synthesis of a series of dodecadehydrotribenzo[18]annulene ([18]DBA) derivatives is reported, together with their steady-state absorption and fluorescence properties. The main focus, though, is on the self-assembly of these compounds at the liquid-solid interface as investigated with scanning tunneling microscopy (STM), highlighting the effect of alkyl chain orientation and alkyl chain length on the molecular ordering. Owing to the large triangular pi-electron system of the [18]DBAs, two different types of alkyl chain orientation are observed. The observed changes in the monolayer networks upon elongation of the alkyl chains are attributed to the increased van der Waals interactions between molecules and substrate. The effect of the core size on the alkyl chain orientation and, as a result, the monolayer structure is discussed in relation to the results obtained previously for triangularly-shaped dehydrobenzo [12]annulene ([12]DBA) derivatives and triphenylene derivatives. A guideline for substituent spacing allowing control of molecular alignment for large planar pi-electron systems utilizing directional alkyl chain interdigitation is also discussed.     

A journey through the pre-Budapest-2013 k 0 Users Workshops

A short survey is given of the five meetings preceding the 6th International k ₀ Users Workshop that was held from 22 to 27 September in Budapest/Hungary. These predecessors were the Workshops in: Gent/Belgium (1992), Ljubljana/Slovenia (1996), Bruges/Belgium (2001), Funchal-Madeira/Portugal (2005) and Belo Horizonte/Brazil (2009).     

Object oriented modeling of social networks

The aim of this paper is to explain principles of object oriented modeling in the scope of modeling dynamic social networks. As such, the approach of object oriented modeling is advocated within the field of organizational research that focuses on networks.We provide a brief introduction into the field of social networks and present an overview of existing network models and methods. Subsequently we introduce an elementary problem field in the social sciences in general, and in studies of organizational change and design in particular: the micro-macro link. We argue that the most appropriate way to hadle this problem is the principle of methodological individualism. For social network analysis, to contribute to this theoretical perspective, it should include an individual choice mechanism and become more dynamically oriented. Subsequently, object oriented modeling is advocated as a tool to meet these requirements for social network analysis. We show that characteristics of social systems that are emphasized in the methodological individualistic approach have their direct equivalences in object oriented models. The link between the micro level where actors act, and the macro level where phenomena occur as a consequence and cause of these actions, can be modelled in a straightforward way.     

Ilmenite Mineral's Recovery from Beach Sand Tailings

The mineral ilmenite is the major source of rutile for industrial use and is of interest to paint and fertiliser industries. Enormous unutilised tailing dams lie on the eastern coast of the South Africa. Although covered by a simulation of the original indigenous vegetation, these tailings are still ilmenite bearing and of economic value. Tailings emanating from beach sand mineral slimes dams of the Kwazulu-Natal area (South Africa) have been processed. Screening, flotation, spiral concentration and magnetic separation methods were used either separately or successively. The present work sheds light on alternative routes for the extraction of the ilmenite, from these tailings. It moreover points out the usefulness of the Mössbauer spectroscopy in the mineral processing product monitoring. Tailings from the beach sands were used in the present study after the economic industrial minerals zirconia, ilmenite and rutile had been extracted in previous mining operations. About 61% natural ilmenite recovery was observed in the flotation concentrate of a Humphrey Spiral concentrate while a 62% recovery of hematite was found in the flotation tailings. The combination of screening, spiral concentration and magnetic separation, and flotation yielded a product with the highest ilmenite and hematite concentration being 71% and 19%, respectively. A natural ilmenite mineral, containing 87% ilmenite and 13% hematite, could be produced and extracted from the tailings of the flotation process, collected subsequently to the spiral concentration and the initial screening.