Spin-orbit interaction in molecular photoelectron spectra An intermediate coupling approach

A new and general semiempirical method for calculating ionization energies of molecules containing heavy atoms is presented. The extended Hückel hamiltonian is amended with a phenomenological one-electron spin-orbit interaction operator, and ionization energies are equated to orbital energies according to Koopmans' theorem. Calculations are presented for molecules with Br and I as heavy atoms. The systems considered are the hydrogen halides, diatomic halogens and interhalogens, haloacetylenes, halomethanes, and boron trihalides. Good agreement with the observed spin-orbit splitting is obtained. New assignments are proposed for the trihalides considered.     

Tomographic Study of Internal Erosion of Particle Flows in Porous Media

In particle-laden flows through porous media, porosity and permeability are significantly affected by the deposition and erosion of particles. Experiments show that the permeability evolution of a porous medium with respect to a particle suspension is not smooth, but rather exhibits significant jumps followed by longer periods of continuous permeability decrease. Their origin seems to be related to internal flow path reorganization by avalanches of deposited material due to erosion inside the porous medium. We apply neutron tomography to resolve the spatiotemporal evolution of the pore space during clogging and unclogging to prove the hypothesis of flow path reorganization behind the permeability jumps. This mechanistic understanding of clogging phenomena is relevant for a number of applications from oil production to filters or suffosion as the mechanisms behind sinkhole formation.     

Editorial

More than 30 years of scientific endeavor have brought us from programming simple models to impressive simulations of dynamic systems. Lattice models like Potts, percolation, fuse, fiber bundle, and growth models, just to name a few, are the prototypes or godfathers of statistical mechanics. With the availability of more powerful tools it became possible to develop these models and apply them on complex topologies, finding important practical applications in socio-technological systems (e.g., opinion dynamics, traffic, communication networks) and to engineering problems (e.g., fracture phenomena, mass transport). In parallel, particle models evolved from a hand full of interacting discs to three dimensional multibillion particle simulations that successfully describe interesting fracture phenomena, granular flow, and even fluid flow for engineering applications. Prof. Dr. Hans Jürgen Herrmann has dedicated his professional life to this journey.     

Reducing thermal noise in future gravitational wave detectors by employing Khalili etalons

Reduction of thermal noise in dielectric mirror coatings is a key issue for the sensitivity improvement in the second and third generation interferometric gravitational wave detectors. Replacing an end mirror of the interferometer by an anti-resonant cavity (a so-called Khalili cavity) has been proposed to realize the reduction of the overall thermal noise level. In this article we show that the use of a Khalili etalon, which requires less hardware than a Khalili cavity, yields still a significant reduction of thermal noise. We identify the optimum distribution of coating layers on the front and rear surfaces of the etalon and compare the total noise budget with a conventional mirror. In addition we briefly discuss advantages and disadvantages of the Khalili etalon compared with the Khalili cavity in terms of technical aspects, such as interferometric length control and thermal lensing.     

Bioconjugates of enantiomerically pure organopalladium compounds by metal-assisted positional selective transesterifications at palladium enolates

The synthesis of enantiomerically pure palladatricyclo[4.1.0.0(2,4)]heptanes and their modification by an unprecedented and very efficient positional selective transesterification is described. The mild reaction conditions are most probably based on an acceleration of the transesterification due to assistance by the metal. This novel approach allows straightforward access to a large number of structurally diverse organometallic complexes. The functional groups on the newly installed ester moieties were modified by using standard peptide synthesis protocols, Sonogashira reactions, and nucleophilic substitution reactions. The cellular uptake of these organometallic species was traced by confocal microscopy and their biological activity was evaluated by using different cell lines. Inhibition of cell growth and induction of apoptotic cell death by these novel palladium heterocycles are equivalent to Cisplatin.