Über die Kristallinität und die Stöchiometrie der Calcit-Oberfläche

Ohne Zusammenfassung     

Monte Carlo versus molecular dynamics simulations in heterogeneous systems: an application to the n-pentane liquid-vapor interface

The Monte Carlo (MC) and molecular dynamics (MD) methodologies are now well established for computing equilibrium properties in homogeneous fluids. This is not yet the case for the direct simulation of two-phase systems, which exhibit nonuniformity of the density distribution across the interface. We have performed direct MC and MD simulations of the liquid-gas interface of n-pentane using a standard force-field model. We obtained density and pressure components profiles along the direction normal to the interface that can be very different, depending on the truncation and long range correction strategies. We discuss the influence on predicted properties of different potential truncation schemes implemented in both MC and MD simulations. We show that the MD and MC profiles can be made in agreement by using a Lennard-Jones potential truncated via a polynomial function that makes the first and second derivatives of the potential continuous at the cutoff distance. In this case however, the predicted thermodynamic properties (phase envelope, surface tension) deviate from experiments, because of the changes made in the potential. A further readjustment of the potential parameters is needed if one wants to use this method. We conclude that a straightforward use of bulk phase force fields in MD simulations may lead to some physical inconsistencies when computing interfacial properties.     

New synthetic route to diaminonitropyrazoles as precursors of energetic materials

Treatment of nitropyrimidine derivatives with (N-substituted) hydrazines (2 equiv.) gave 1-(substituted)-3,5-diamino-4-nitropyrazole, providing a very mild conversion of pyrimidines into pyrazoles. This reaction provided a convenient route to precursors for new efficient and insensitive explosives.     

X-ray detected magnetic resonance at the Fe K-edge in YIG: Forced precession of magnetically polarized orbital components

X-ray detected magnetic resonance (XDMR) has been measured for the first time on exciting the Fe K-edge in a high-quality yttrium iron garnet film epitaxially grown on a gadolinium gallium garnet substrate. This challenging experiment required resonant pumping of yttrium iron garnet at high microwave power, i.e., in the foldover regime. X-ray magnetic circular dichroism (XMCD) was used to probe the change in the longitudinal component of the magnetization M _Z induced by the precession of magnetic moments located at the iron sites. Since XMCD at the Fe K-edge refers mostly to the equilibrium contribution of magnetically polarized 4p orbital components, XDMR at the Fe K-edge should reflect the precessional dynamics of the latter orbital moments. From the measured precession angle, we show that there is no dynamical quenching of the polarized orbital components at the iron sites in yttrium iron garnet.     

Trapping Nanostructures on Surfaces through Weak Interactions

The assembly of imidazole‐functionalized phenanthroline‐strapped zinc porphyrins (ZnPorphen) with alkyl or polyethylene glycol (PEG) side chains was studied in solution and by AFM after casting on highly oriented pyrolytic graphite (HOPG) or mica. The nature of the solvent and its evaporation time influenced the morphology of the objects observed. On HOPG, short rods of about 100 nm were observed after fast evaporation of solutions of the alkyl derivatives in CHCl₃, THF, or pyridine, whereas islands of aligned rows of longer wires were obtained from methylcyclohexane (MCH). Slow evaporation of MCH led to a three‐dimensional assembly. The PEG porphyrin assembled into short wires on HOPG or fibers on mica after slow evaporation of solutions in THF. This study shows the role of surface–molecule interactions in the interfacial assembly of ZnPorphen derivatives and contributes to understanding the parameters that control their noncovalent assembly into molecular wires on a surface.     

A new differential thermal analysis setup for measuring high pressure phase transitions

A new setup has been recently developed in the toroidal opposed-anvil device ‘Conac 40’ to perform differential thermal analysis in a high pressure range (0–6 GPa). To evaluate the precision and the reliability of the setup, the high pressure melting curve of germanium and the transition points of α-iron have been investigated up to 5.3 GPa and compared with previous results.     

Pinacyanol as a mode-locking saturable absorber for Rhodamine dye lasers

The absorption recovery time of the ground state of pinacyanol (S₁ → S₀) can be varied through the choice of solvent from 10 ps in methanol to 300 ps in glycerol. We show that mode-locking of Rhodamine 6G and Rhodamine B dye lasers can be achieved using methanol, DMSO or glycerol solutions.     

Molecular dynamics description of grafted monolayers: effect of the surface coverage

Molecular dynamics simulations of monolayers of metal-chelating ligands grafted onto a graphite surface in water are carried out to calculate structural (density profiles, radius of gyration, and asphericity coefficients), dynamical (diffusion coefficients), and energetical properties as a function of the surface coverage. The purpose is to provide a better understanding of the dependence of various properties of these monolayers on the surface coverage. A critical value of the surface coverage from which all structural properties derive a limiting value has been established. It also appears that the chains rather adopt an elongated conformation along the direction normal to the surface from this critical surface coverage. The hydrogen-bonding structure and dynamics of water molecules are reported. An ordered structure of water in the region close to the terminal groups of the grafted molecules is shown at a relatively high surface coverage. This ordering is similar to that observed in the case of water in interaction with a solid surface.