Segregation by thermal diffusion of an intruder in a moderately dense granular fluid

A solution of the inelastic Enskog equation that goes beyond the weak dissipation limit and applies for moderate densities is used to determine the thermal diffusion factor of an intruder immersed in a dense granular gas under gravity. This factor provides a segregation criterion that shows the transition between the Brazil-nut effect (BNE) and the reverse Brazil-nut effect (RBNE) by varying the parameters of the system (masses, sizes, density and coefficients of restitution). The form of the phase-diagrams for the BNE/RBNE transition depends sensitively on the value of gravity relative to the thermal gradient, so that it is possible to switch between both states for given values of the parameters of the system. Two specific limits are considered with detail: (i) absence of gravity, and (ii) homogeneous temperature. In the latter case, after some approximations, our results are consistent with previous theoretical results derived from the Enskog equation. Our results also indicate that the influence of dissipation on thermal diffusion is more important in the absence of gravity than in the opposite limit. The present analysis extends previous theoretical results derived in the dilute limit case [V. Garz\'o, Europhys. Lett. {\bf 75}, 521 (2006)] and is consistent with the findings of some recent experimental results.Comment: 10 figure

Optimization of inhomogeneous electron correlation factors in periodic solids

A method is presented for the optimization of one-body and inhomogeneous two-body terms in correlated electronic wave functions of Jastrow-Slater type. The most general form of inhomogeneous correlation term which is compatible with crystal symmetry is used and the energy is minimized with respect to all parameters using a rapidly convergent iterative approach, based on Monte Carlo sampling of the energy and fitting energy fluctuations. The energy minimization is performed exactly within statistical sampling error for the energy derivatives and the resulting one- and two-body terms of the wave function are found to be well-determined. The largest calculations performed require the optimization of over 3000 parameters. The inhomogeneous two-electron correlation terms are calculated for diamond and rhombohedral graphite. The optimal terms in diamond are found to be approximately homogeneous and isotropic over all ranges of electron separation, but exhibit some inhomogeneity at short- and intermediate-range, whereas those in graphite are found to be homogeneous at short-range, but inhomogeneous and anisotropic at intermediate- and long-range electron separation.Comment: 23 pages, 15 figures, 1 table, REVTeX4, submitted to PR

EVOALG. Grundlagen und Anwendungen evolutionaerer Algorithmen Abschlussbericht

This report contains the results of the EVOALG group at Humboldt-University which were obtained in collaboration with the Center of Informatics Dortmund (Prof. H. Schwefel) and the Siemens AG (Group Dr. M. Hoehfeldt). In the center is the study of relevant model problems, the classification of optimization problems, applications (in collaboration with the partners). Chapter 1: Structural analysis of sequences. Chapter 2: Classification problems. Chapter 3: New optimization algorithms. Chapter 4: Model problems of structural optimization. Chapter 5: Applications on problems in physics. (orig.)SIGLEAvailable from TIB Hannover: F98B1255+a / FIZ - Fachinformationszzentrum Karlsruhe / TIB - Technische InformationsbibliothekBundesministerium fuer Bildung, Wissenschaft, Forschung und Technologie, Bonn (Germany)DEGerman

Adiposity and cancer risk: new mechanistic insights from epidemiology

Excess body adiposity, commonly expressed as body mass index (BMI), is a risk factor for many common adult cancers. Over the past decade, epidemiological data have shown that adiposity-cancer risk associations are specific for gender, site, geographical population, histological subtype and molecular phenotype. The biological mechanisms underpinning these associations are incompletely understood but need to take account of the specificities observed in epidemiology to better inform future prevention strategies

Designing Conical Intersections for Light-Driven Single Molecule Rotary Motors: From Precessional to Axial Motion

In the past, the design of light-driven single molecule rotary motors has been mainly guided by the modification of their ground-state conformational properties. Further progress in this field is thus likely to be achieved through a detailed understanding of light-induced dynamics of the system and the ways of modulating it by introducing chemical modifications. In the present theoretical work, the analysis of model organic chromophores and synthesized rotary motors is used for rationalizing the effect of electron-withdrawing heteroatoms (such as a cationic nitrogen) on the topography and branching plane of mechanistically relevant conical intersections. Such an analysis reveals how the character of rotary motion could be changed from a precessional motion to an axial rotational motion. These concepts are then used to design and build quantum chemical models of three distinct types of Schiff base rotary motors. One of these models, featuring the synthetically viable indanylidenepyrroline framework, has conical intersection structures consistent with an axial rotation not hindered by ground-state conformational barriers. It is expected that this type of motor should be capable of funneling the photon energy into specific rotary modes, thus achieving photoisomerization quantum efficiencies comparable to those seen in visual pigments