Intramolecular coupling as a mechanism for a liquid-liquid phase transition

We study a model for water with a tunable intramolecular interaction Js, using mean-field theory and off-lattice Monte Carlo simulations. For all Js>~0, the model displays a temperature of maximum density. For a finite intramolecular interaction Js>0, our calculations support the presence of a liquid-liquid phase transition with a possible liquid-liquid critical point for water, likely preempted by inevitable freezing. For J=0, the liquid-liquid critical point disappears at T=0.

Canonical formalism for path dependent Lagrangians. Coupling constant expansions

A canonical formalism obtained for path-dependent Lagrangians is applied to Fokker-type Lagrangians. The results are specialized for coupling constant expansions and later on are applied to relativistic systems of particles interacting through symmetric scalar and vector mesodynamics and electrodynamics.

Strong coupling solution to Schrödinger Equation: the mixing of states

In this paper we give some ideas that can be useful to solve Schrödinger equations in the case when the Hamiltonian contains a large term. We obtain an expansion of the solution in reciprocal powers of the large coupling constant. The procedure followed consists in considering that the small part of the Hamiltonian engenders a motion adiabatic to the motion generated by the large part of the same.

Distribution of the transposable elements bilbo and gypsy in original and colonizing populations of Drosophila subobscura

Background: Transposable elements (TEs) constitute a substantial amount of all eukaryotic genomes. They induce an important proportion of deleterious mutations by insertion into genes or gene regulatory regions. However, their mutational capabilities are not always adverse but can contribute to the genetic diversity and evolution of organisms. Knowledge of their distribution and activity in the genomes of populations under different environmental and demographic regimes, is important to understand their role in species evolution. In this work we study the chromosomaldistribution of two TEs, gypsy and bilbo, in original and colonizing populations of Drosophilasubobscura to reveal the putative effect of colonization on their insertion profile.Results: Chromosomal frequency distribution of two TEs in one original and three colonizingpopulations of D. subobscura, is different. Whereas the original population shows a low insertionfrequency in most TE sites, colonizing populations have a mixture of high (frequency ¿ 10%) andlow insertion sites for both TEs. Most highly occupied sites are coincident among colonizingpopulations and some of them are correlated to chromosomal arrangements. Comparisons of TEcopy number between the X chromosome and autosomes show that gypsy occupancy seems to becontrolled by negative selection, but bilbo one does not. Conclusion: These results are in accordance that TEs in Drosophila subobscura colonizing populations are submitted to a founder effect followed by genetic drift as a consequence of colonization. This would explain the high insertion frequencies of bilbo and gypsy in coincident sites of colonizing populations. High occupancy sites would represent insertion events prior to colonization. Sites of low frequency would be insertions that occurred after colonization and/orcopies from the original population whose frequency is decreasing in colonizing populations. Thiswork is a pioneer attempt to explain the chromosomal distribution of TEs in a colonizing specieswith high inversion polymorphism to reveal the putative effect of arrangements in TE insertionprofiles. In general no associations between arrangements and TE have been found, except in a fewcases where the association is very strong. Alternatively, founder drift effects, seem to play aleading role in TE genome distribution in colonizing populations.

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.

Local character of magnetic coupling in ionic solids

Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy differences associated with quantum states defining the Heisenberg constant J. For a series of ionic solids including KNiF3, K2NiF4, KCuF3, K2CuF4, and high- Tc parent compound La2CuO4, the J experimental value is quantitatively reproduced. This result has fundamental implications because J values have been calculated from a finite cluster model whereas experiments refer to infinite solids. The present study permits us to firmly establish that in these wide-gap insulators, J is determined from strongly local electronic interactions involving two magnetic centers only thus providing an ab initio support to commonly used model Hamiltonians.

Magnetic coupling in the weac ferromagnet CuF2

CuF2 is known to be an antiferromagnetic compound with a weak ferromagnetism due to the anisotropy of its monoclinic unit cell (Dzialoshinsky-Moriya mechanism). We investigate the magnetic ordering of this compound by means of ab initio periodic unrestricted Hartree-Fock calculations and by cluster calculations which employ state-of-the-art configuration interaction expansions and modern density functional theory techniques. The combined use of periodic and cluster models permits us to firmly establish that the antiferromagnetic order arises from the coupling of one-dimensional subunits which themselves exhibit a very small ferromagnetic coupling between Cu neighbor cations. This magnetic order could be anticipated from the close correspondence between CuF2 and rutile crystal structures.

Elements per a l'anàlisi de les relacions entre la Universitat i les Administracions Públiques

Les relacions entre les institucions d'ensenyament superior i els poders públics (estatals, nacionals/regionals o local s) són cada vegada més importants. A diferencia d'epoques preterites on segurament podria trobar-se justificació a una certa ignorancia mútua o a trajectories no sempre convergents, a hores d'ara, les exigencies de la vida social reclamen unes relacions noves, conseqüencia d'un conjunt d'implicacions recíproques. Unes relacions que haurien de tenir com a objectiu afavorir l'articulació satisfactoria entre els sistemes social, educatiu i escolar, i, alhora, possibilitar la congruencia necessaria per garantir l'equilibri entre aquests sistemes.

Elements traça en esfalerites i galenes del dipòsit de Cierco (Pb-Zn). Alta Ribagorça, Pirineu Central

El diposit consisteix en dos filons E-W, tallats per un altre N-S. El rebliment filonia ès zonat amb esfalerita- galena-calcita als nivells profunds i galena-baritina als superiors. Els elements traça en esfalerites i galenes, plenament separades, han estat analitzats mitjancant fluorescència de raigs X. Els resultats mostren que l'esfalerita concentra la majoria d'elements traça, preferentment Fe, Co, Cd, Sn, Sb, Ga, Cu, Ge i Ag, amb una bona correlació entre els sis primers. La galena concentra únicament Sb, Ag i As, amb bona correlació entre els dos primers. Els continguts en elements traça estan homogèniament distribuits en tot el diposit.

Presentació: Elements per a la comprensió crítica de la reforma de l'ensenyament secundari

La reforma de l'ensenyament secundari ha estat i és encara un tema polémic, controvertit. En sentir crítiques referents a l'estat actual de l'ensenyament secundari per part de professionals procedents de sectors deis diferents estaments educatius, tant si aquestes crítiques són favorables a la reforma com si no ho són, és facil percebre un ambient general de preocupació. Davant d'aquest ambient, cal pensar que alguna cosa no deu acabar d'anar bé perqué s'hagi creat un clima de descontent tan generalitzat.

Elements ressaltats per infants i mestres en la creació d'un conte integrant les TIC i intercanvi d'aquest entre dues escoles a través d'una videoconferència

Les noves tecnologies de la Informació i la Comunicació esdevenen el tema principal d’aquesta investigació. L’objectiu primordial del treball és donar resposta al següent interrogant: què destaquen els infants i mestres d’una experiència d’aula en la qual s’integren les TIC? Aquesta recerca s’aproxima a la Grounded Theory, que es centra en crear la teoria a partir de l’anàlisi de les dades. En aquest treball és a partir de les dades analitzades que es defineixen les dimensions i indicadors per tal de donar resposta a la pregunta formulada inicialment. La intervenció que s’ha realitzat ha estat portada a terme amb les classes de P-4 i P-5 de dues escoles. Consisteix en explicar el mateix conte, sense final, a les dues aules i que aquestes s’inventin un final per tal d’explicar-se’l a través d’una videoconferència. Els resultats obtinguts amb els instruments de recollida de dades utilitzats en la investigació (dibuix infantil, grups de discussió i entrevistes) mostren que infants i mestres no destaquen el mateix d’una intervenció d’aula utilitzant les TIC. Els infants es centren més en el contingut, mentre que les mestres destaquen la metodologia i la tecnologia emprada.

Primers resultats dels estudis dels elements marmoris del jaciment de l'antiguitat tardana del Pla de Ses Figueres de l'illa de Cabrera

El Pla de ses Figueres és un jaciment que es troba a la riba del port de Cabrera, una petita illa de 1.836 ha. situada en el sud de les illes Balears. Diversos treballs de prospecció i d’excavació han donat a conèixer una important ocupació humana del lloc centrada en els segles V a VII dC. A les zones intervingudes s’han identificat una factoria de salaons, un possible taller de producció de porpra i una necròpoli. En el present treball s’exposaran set peces de marbre localitzades en dit jaciment dintre del projecte “Recuperació, consolidació i museïtzació del monestir bizantí de l’illa de Cabrera”, el qual ja fa dotze anys que finança ininterrompudament l’Ajuntament de Palma.

From caging to rouse dynamics in polymer melts with intramolecular barriers: a critical test of the mode coupling theory

By means of computer simulations and solution of the equations of the mode coupling theory (MCT),we investigate the role of the intramolecular barriers on several dynamic aspects of nonentangled polymers. The investigated dynamic range extends from the caging regime characteristic of glass-formers to the relaxation of the chain Rouse modes. We review our recent work on this question,provide new results, and critically discuss the limitations of the theory. Solutions of the MCT for the structural relaxation reproduce qualitative trends of simulations for weak and moderate barriers. However, a progressive discrepancy is revealed as the limit of stiff chains is approached. This dis-agreement does not seem related with dynamic heterogeneities, which indeed are not enhanced by increasing barrier strength. It is not connected either with the breakdown of the convolution approximation for three-point static correlations, which retains its validity for stiff chains. These findings suggest the need of an improvement of the MCT equations for polymer melts. Concerning the relaxation of the chain degrees of freedom, MCT provides a microscopic basis for time scales from chain reorientation down to the caging regime. It rationalizes, from first principles, the observed deviations from the Rouse model on increasing the barrier strength. These include anomalous scaling of relaxation times, long-time plateaux, and nonmonotonous wavelength dependence of the mode correlators.