Ab initio theoretical comparative study of magnetic coupling in KNiF3 and K2NiF4s

The origin of magnetic coupling in KNiF3 and K2 NiF4 is studied by means of an ab initio cluster model approach. By a detailed study of the mapping between eigenstates of the exact nonrelativistic and spin model Hamiltonians it is possible to obtain the magnetic coupling constant J and to compare ab initio cluster-model values with those resulting from ab initio periodic Hartree-Fock calculations. This comparison shows that J is strongly determined by two-body interactions; this is a surprising and unexpected result. The importance of the ligands surrounding the basic metal-ligand-metal interacting unit is reexamined by using two different partitions and the constrained space orbital variation method of analysis. This decomposition enables us to show that this effect is basically environmental. Finally, dynamical electronic correlation effects have found to be critical in determining the final value of the magnetic coupling constant.

Electronic structure and properties of Cu2O

The structural and electronic properties of Cu2O have been investigated using the periodic Hartree-Fock method and a posteriori density-functional corrections. The lattice parameter, bulk modulus, and elastic constants have been calculated. The electronic structure of and bonding in Cu2O are analyzed and compared with x-ray photoelectron spectroscopy spectra, showing a good agreement for the valence-band states. To check the quality of the calculated electron density, static structure factors and Compton profiles have been calculated, showing a good agreement with the available experimental data. The effective electron and hole masses have been evaluated for Cu2O at the center of the Brillouin zone. The calculated interaction energy between the two interpenetrated frameworks in the cuprite structure is estimated to be around -6.0 kcal/mol per Cu2O formula. The bonding between the two independent frameworks has been analyzed using a bimolecular model and the results indicate an important role of d10-d10 type interactions between copper atoms.

Fréedericksz transition in a periodic magnetic field

We study the Fréedericksz transition in a twist geometry under the effect of a periodic modulation of the magnitude of the applied magnetic field. We find a shift of the effective instability point and a time-periodic state with anomalously large orientational fluctuations. This time-periodic state occurs below threshold and it is accompanied by a dynamically stabilized spatial pattern. Beyond the instability the emergence of a transient pattern can be significantly delayed by a fast modulation, allowing the observation of pattern selection by slowing down the reorientational dynamics.

Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach

The ab initio periodic unrestricted Hartree-Fock method has been applied in the investigation of the ground-state structural, electronic, and magnetic properties of the rutile-type compounds MF2 (M=Mn, Fe, Co, and Ni). All electron Gaussian basis sets have been used. The systems turn out to be large band-gap antiferromagnetic insulators; the optimized geometrical parameters are in good agreement with experiment. The calculated most stable electronic state shows an antiferromagnetic order in agreement with that resulting from neutron scattering experiments. The magnetic coupling constants between nearest-neighbor magnetic ions along the [001], [111], and [100] (or [010]) directions have been calculated using several supercells. The resulting ab initio magnetic coupling constants are reasonably satisfactory when compared with available experimental data. The importance of the Jahn-Teller effect in FeF2 and CoF2 is also discussed.

Diffusive transport in spatially periodic hydrodynamic flows

We calculate the effective diffusion coefficient in convective flows which are well described by one spatial mode. We use an expansion in the distance from onset and homogenization methods to obtain an explicit expression for the transport coefficient. We find that spatially periodic fluid flow enhances the molecular diffusion D by a term proportional to D-1. This enhancement should be easy to observe in experiments, since D is a small number.

Traveling waves and nonequilibrium stationary patterns in two-component reactive Langmuir monolayers

A simple kinetic model of a two-component phase-separating Langmuir monolayer with a chemical reaction is proposed. Its analysis and numerical simulations show that nonequilibrium periodic stationary structures and patterns of traveling stripes can spontaneously develop. The nonequilibrium phase diagram of this system is constructed and the properties of the patterns are discussed.

Electronic structure and properties of AlN

The electronic structure of the wurtzite-type phase of aluminum nitride has been investigated by means of periodic ab initio Hartree-Fock calculations. The binding energy, lattice parameters (a,c), and the internal coordinate (u) have been calculated. All structural parameters are in excellent agreement with the experimental data. The electronic structure and bonding in AlN are analyzed by means of density-of-states projections and electron-density maps. The calculated values of the bulk modulus, its pressure derivative, the optical-phonon frequencies at the center of the Brillouin zone, and the full set of elastic constants are in good agreement with the experimental data.

Social and temporal organization in an ant colony

Ant colonies are known for their complex and efficient social organization that com-pletely lacks hierarchical structure. However, due to methodological difficulties in follow¬ing all ants of a colony, it was until now impossible to investigate the social and temporal organization of colonies. We developed a tracking system that allows tracking the posi¬tions and orientations of several hundred individually labeled ants continuously, providing for the first time quantitative long term data on all individuals of a colony. These data permit reconstructing trajectories, activity patterns and social networks of all ants in a colony and enable us to investigate ant behavior quantitatively in previously unpreceded ways. By analyzing the spatial positions and social interactions of all ants in six colonies for 41 days we show that ant colonies are organized in groups of nurses, nest patrollers and foragers. Workers of each group were highly interconnected and occupied similar spa¬tial locations in the nest. Groups strongly segregated spatially, and were characterized by unique behavioral signatures. Nurses spent most of their time on the brood. Nest patrollers frequently visited the rubbish pile, and foragers frequently visited the forag¬ing arena. In addition nurses were on average younger than nest patrollers who were, in turn, younger than foragers. We further show that workers had a preferred behav¬ioral trajectory and moved from nursing to nest patrolling, and from nest patrolling to foraging. By analyzing the activity patterns of all ants we show that only a third of all workers in a colony exhibit circadian rhythms and that these rhythms shortened by on av¬erage 42 minutes in constant darkness, thereby demonstrating the presence of a functional endogenous clock. Most rhythmic workers were foragers suggesting that rhythmicity is tightly associated with task. Nurses and nest patrollers were arrhythmic which most likely reflects plasticity of the circadian clock, as isolated workers in many species exhibit circadian rhythmicity. Altogether our results emphasize that ant colonies, despite their chaotic appearance, repose on a strong underlying social and temporal organization. - Les colonies de fourmis sont connues pour leur organisation sociale complexe et effi-cace, charactérisée par un manque absolu de structure hiérarchique. Cependant, puisqu'il est techniquement très difficile de suivre toutes les fourmis d'une colonie, il a été jusqu'à maintenant impossible d'étudier l'organisation sociale et temporelle des colonies de four-mis. Nous avons développé un système qui permet d'extraire en temps réel à partir d'images vidéo les positions et orientations de plusieurs centaines de fourmis marquées individuellement. Nous avons pu ainsi générer pour la première fois des données quanti-tatives et longitudinales relatives à des fourmis appartenant à une colonie. Ces données nous ont permis de reconstruire la trajectoire et l'activité de chaque fourmi ainsi que ses réseaux sociaux. Ceci nous a permis d'étudier de manière exhaustive et objective le com-portement de tous les individus d'une colonie. En analysant les données spatiales et les interactions sociales de toutes les fourmis de six colonies qui ont été filmées pendant 41 jours, nous montrons que les fourmis d'une même colonie se répartissent en trois groupes: nourrices, patrouilleuses et approvisionneuses. Les fourmis d'un même groupe interagis-sent fréquemment et occupent le même espace à l'intérieur du nid. L'espace propre à un groupe se recoupe très peu avec celui des autres. Chaque groupe est caractérisé par un comportement typique. Les nourrices s'affairent surtout autour du couvain. Les pa-trouilleuses font de fréquents déplacements vers le tas d'ordures, et les approvisionneuses sortent souvent du nid. Les nourrices sont en moyenne plus jeunes que les patrouilleuses qui, à leur tour, sont plus jeunes que les approvisionneuses. De plus, nous montrons que les ouvrières changent de tâche au cours de leur vie, passant de nourrice à patrouilleuse puis à approvisionneuse. En analysant l'activité de chaque fourmi, nous montrons que seulement un tiers des ouvrières d'une colonie présente des rythmes circadiens et que ces rythmes diminuent en moyenne de 42 minutes lorsqu'il y a obscurité constante, ce qui démontre ainsi la présence d'une horloge endogène. De plus, la plupart des approvi¬sionneuses ont une activité rythmique alors que les nourrices et patrouilleuses présentent une activité arythmique, ce qui suggère que la rythmicité est étroitement associée à la tâche. L'arythmie des nourrices et patrouilleuses repose probablement sur une plasticité de l'horloge endogène car des ouvrières de nombreuses espèces font preuve d'une ryth¬micité circadienne lorsqu'elles sont isolées de la colonie. Dans l'ensemble nos résultats révèlent qu'une colonie de fourmis se fonde sur une solide organisation sociale et tem¬porelle malgré son apparence chaotique.

Chaotic Kabanov formula for the Azéma martingales

We derive the chaotic expansion of the product of nth- and first-order multiple stochastic integrals with respect to certain normal martingales. This is done by application of the classical and quantum product formulae for multiple stochastic integrals. Our approach extends existing results on chaotic calculus for normal martingales and exhibits properties, relative to multiple stochastic integrals, polynomials and Wick products, that characterize the Wiener and Poisson processes.

Instrumentation and Monitoring of Precast Bridge Approach Tied to an Integral Abutment Bridge in Bremer County, SPR 0000-005, 2010

Approach slab pavement at integral abutment (I-A) bridges are prone to settlement and cracking, which has been long recognized by the Iowa Department of Transportation (DOT). A commonly recommended solution is to integrally attach the approach slab to the bridge abutment. This study sought to supplement a previous project by instrumenting, monitoring, and analyzing the behavior of an approach slab tied to a integral abutment bridge. The primary objective of this investigation was to evaluate the performance of the approach slab. To satisfy the research needs, the project scope involved reviewing a similar previous study, implementing a health monitoring system on the approach slab, interpreting the data obtained during the evaluation, and conducting periodic visual inspections of the bridge and approach slab. Based on the information obtained from the testing, the following general conclusions were made: the integral connection between the approach slab and the bridge appears to function well with no observed distress at this location and no relative longitudinal movement measured between the two components; the measured strains in the approach slabs indicate a force exists at the expansion joint and should be taken into consideration when designing both the approach slab and the bridge and the observed responses generally followed an annual cyclic and/or short term cyclic pattern over time; the expansion joint at one side of the approach slab does not appear to be functioning as well as elsewhere; much larger frictional forces were observed in this study compared to the previous study.

Improved Asphalt Surfaces and Asphalt Resurfacing Performance through Crack Maintenance, HR-213, 1987

In 1980, a Vanguard High Pressure Water Blaster capable of providing 10 gallons of water per minute at 2000 psi was purchased to evaluate water blasting as a crack cleaning method prior to crack filling on asphalt concrete pavements. Afer some iniital trials demonstrated its effectiveness of removing dirt, debris and vegetation, it was included in joint and crack maintenance research on Iowa 7 in Webster County. The objective of the research was to evaluate six crack preparation methods and seven "sealant" materials. The cleaning and sealing was performed in the spring of 1983. Visual evaluations of the performance were made in the fall of 1983 and spring of 1985. Compressed air and/or high pressure water did not adequately prepare cracks less than 3/8 inch wide. Routing or sawing was necessary to provide a sealant reservoir. The water blaster was more effective than compressed air in removing dirt, debris and vegetation but this did not yield significant improvement in sealant adhesion or longevity. Periodic crack filling is necessary on ACC surfaces throughout the remaining life of the pavement.

Monitoring and failure mechanism interpretation of an unstable slope in Southern Switzerland based on terrestrial laser scanner

We present the application of terrestrial laser scanning (TLS) for the monitoring and characterization of an active landslide area in Val Canaria (Ticino, Southern Swiss Alps). At catchment scale, the study area is affected by a large Deep Seated Gravitational Slope Deformation (DSGSD) area presenting, in the lower boundary, several retrogressive landslides active since the 1990s. Due to its frequent landslide events this area was periodically monitored by TLS since 2006. Periodic acquisitions provided new information on 3D displacements at the bottom of slope and the detection of centimetre to decimetre level scale changes (e.g. rockfall and pre-failure deformations). In October 2009, a major slope collapse occured at the bottom of the most unstable area. Based on the comparison between TLS data before and after the collapse, we carried out a detailed failure mechanism analysis and volume calculation.

Molecular bases of circadian rhythmicity in renal physiology and pathology.

The physiological processes that maintain body homeostasis oscillate during the day. Diurnal changes characterize kidney functions, comprising regulation of hydro-electrolytic and acid-base balance, reabsorption of small solutes and hormone production. Renal physiology is characterized by 24-h periodicity and contributes to circadian variability of blood pressure levels, related as well to nychthemeral changes of sodium sensitivity, physical activity, vascular tone, autonomic function and neurotransmitter release from sympathetic innervations. The circadian rhythmicity of body physiology is driven by central and peripheral biological clockworks and entrained by the geophysical light/dark cycle. Chronodisruption, defined as the mismatch between environmental-social cues and physiological-behavioral patterns, causes internal desynchronization of periodic functions, leading to pathophysiological mechanisms underlying degenerative, immune related, metabolic and neoplastic diseases. In this review we will address the genetic, molecular and anatomical elements that hardwire circadian rhythmicity in renal physiology and subtend disarray of time-dependent changes in renal pathology.

Families of periodic orbits for the spatial isosceles 3-body problem

We study the families of periodic orbits of the spatial isosceles 3-body problem (for small enough values of the mass lying on the symmetry axis) coming via the analytic continuation method from periodic orbits of the circular Sitnikov problem. Using the first integral of the angular momentum, we reduce the dimension of the phase space of the problem by two units. Since periodic orbits of the reduced isosceles problem generate invariant two-dimensional tori of the nonreduced problem, the analytic continuation of periodic orbits of the (reduced) circular Sitnikov problem at this level becomes the continuation of invariant two-dimensional tori from the circular Sitnikov problem to the nonreduced isosceles problem, each one filled with periodic or quasi-periodic orbits. These tori are not KAM tori but just isotropic, since we are dealing with a three-degrees-of-freedom system. The continuation of periodic orbits is done in two different ways, the first going directly from the reduced circular Sitnikov problem to the reduced isosceles problem, and the second one using two steps: first we continue the periodic orbits from the reduced circular Sitnikov problem to the reduced elliptic Sitnikov problem, and then we continue those periodic orbits of the reduced elliptic Sitnikov problem to the reduced isosceles problem. The continuation in one or two steps produces different results. This work is merely analytic and uses the variational equations in order to apply Poincar´e’s continuation method.

Symmetric periodic orbits near heteroclinic loops at infinity for a class of polynomial vector fields

For polynomial vector fields in R3, in general, it is very difficult to detect the existence of an open set of periodic orbits in their phase portraits. Here, we characterize a class of polynomial vector fields of arbitrary even degree having an open set of periodic orbits. The main two tools for proving this result are, first, the existence in the phase portrait of a symmetry with respect to a plane and, second, the existence of two symmetric heteroclinic loops.