Large-N solutions of the Heisenberg and Hubbard-Heisenberg models on the anisotropic triangular lattice: application to Cs2CuCl4 and to the layered organic superconductors kappa-(BEDT-TTF)(2)X (BEDT-TTF bis(ethylene-dithio)tetrathiafulvalene); X anion)

We solve the Sp(N) Heisenberg and SU(N) Hubbard-Heisenberg models on the anisotropic triangular lattice in the large-N limit. These two models may describe respectively the magnetic and electronic properties of the family of layered organic materials K-(BEDT-TTF)(2)X, The Heisenberg model is also relevant to the frustrated antiferromagnet, Cs2CuCl4. We find rich phase diagrams for each model. The Sp(N) :antiferromagnet is shown to have five different phases as a function of the size of the spin and the degree of anisotropy of the triangular lattice. The effects of fluctuations at finite N are also discussed. For parameters relevant to Cs2CuCl4 the ground state either exhibits incommensurate spin order, or is in a quantum disordered phase with deconfined spin-1/2 excitations and topological order. The SU(N) Hubbard-Heisenberg model exhibits an insulating dimer phase, an insulating box phase, a semi-metallic staggered flux phase (SFP), and a metallic uniform phase. The uniform and SFP phases exhibit a pseudogap, A metal-insulator transition occurs at intermediate values of the interaction strength.

The condensation and ordering of models of empty liquids

We consider a simple model consisting of particles with four bonding sites ("patches"), two of type A and two of type B, on the square lattice, and investigate its global phase behavior by simulations and theory. We set the interaction between B patches to zero and calculate the phase diagram as the ratio between the AB and the AA interactions, epsilon(AB)*, varies. In line with previous work, on three-dimensional off-lattice models, we show that the liquid-vapor phase diagram exhibits a re-entrant or "pinched" shape for the same range of epsilon(AB)*, suggesting that the ratio of the energy scales - and the corresponding empty fluid regime - is independent of the dimensionality of the system and of the lattice structure. In addition, the model exhibits an order-disorder transition that is ferromagnetic in the re-entrant regime. The use of low-dimensional lattice models allows the simulation of sufficiently large systems to establish the nature of the liquid-vapor critical points and to describe the structure of the liquid phase in the empty fluid regime, where the size of the "voids" increases as the temperature decreases. We have found that the liquid-vapor critical point is in the 2D Ising universality class, with a scaling region that decreases rapidly as the temperature decreases. The results of simulations and theoretical analysis suggest that the line of order-disorder transitions intersects the condensation line at a multi-critical point at zero temperature and density, for patchy particle models with a re-entrant, empty fluid, regime. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3657406]

Microscopic Theory of Anchoring Transitions at the Surfaces of Pure Liquid-Crystals and their Mixtures .1. The Fowler Approximation

We have generalized earlier work on anchoring of nematic liquid crystals by Sullivan, and Sluckin and Poniewierski, in order to study transitions which may occur in binary mixtures of nematic liquid crystals as a function of composition. Microscopic expressions have been obtained for the anchoring energy of (i) a liquid crystal in contact with a solid aligning surface; (ii) a liquid crystal in contact with an immiscible isotropic medium; (iii) a liquid crystal mixture in contact with a solid aligning surface. For (iii), possible phase diagrams of anchoring angle versus dopant concentration have been calculated using a simple liquid crystal model. These exhibit some interesting features including re-entrant conical anchoring, for what are believed to be realistic values of the molecular parameters. A way of relaxing the most drastic approximation implicit in the above approach is also briefly discussed.

Conditional probability applied to the definition of limestone geochemical facies: A new Methodological Approach

A new method, based on linear correlation and phase diagrams was successfully developed for processes like the sedimentary process, where the deposition phase can have different time duration - represented by repeated values in a series - and where the erosion can play an important rule deleting values of a series. The sampling process itself can be the cause of repeated values - large strata twice sampled - or deleted values: tiny strata fitted between two consecutive samples. What we developed was a mathematical procedure which, based upon the depth chemical composition evolution, allows the establishment of frontiers as well as the periodicity of different sedimentary environments. The basic tool isn't more than a linear correlation analysis which allow us to detect the existence of eventual evolution rules, connected with cyclical phenomena within time series (considering the space assimilated to time), with the final objective of prevision. A very interesting discovery was the phenomenon of repeated sliding windows that represent quasi-cycles of a series of quasi-periods. An accurate forecast can be obtained if we are inside a quasi-cycle (it is possible to predict the other elements of the cycle with the probability related with the number of repeated and deleted points). We deal with an innovator methodology, reason why it's efficiency is being tested in some case studies, with remarkable results that shows it's efficacy. Keywords: sedimentary environments, sequence stratigraphy, data analysis, time-series, conditional probability.

Natural antioxidants extraction and their incorporation into model pharmaceutical systems

Dissertation to obtain a Master Degree in Biotechnology

Beeswax organogels: Influence of gelator concentration and oil type in the gelation process

This work focused on how different types of oil phase, MCT (medium chain triglycerides) and LCT (long chain triglycerides), exert influence on the gelation process of beeswax and thus properties of the organogel produced thereof. Organogels were produced at different temperatures and qualitative phase diagrams were constructed to identify and classify the type of structure formed at various compositions. The microstructure of gelator crystals was studied by polarized light microscopy. Melting and crystallization were characterized by differential scanning calorimetry and rheology (flow and small amplitude oscillatory measurements) to understand organogels' behaviour under different mechanical and thermal conditions. FTIR analysis was employed for a further understanding of oil-gelator chemical interactions. Results showed that the increase of beeswax concentration led to higher values of storage and loss moduli (G, G) and complex modulus (G*) of organogels, which is associated to the strong network formed between the crystalline gelator structure and the oil phase. Crystallization occurred in two steps (well evidenced for higher concentrations of gelator) during temperature decreasing. Thermal analysis showed the occurrence of hysteresis between melting and crystallization. Small angle X-ray scattering (SAXS) analysis allowed a better understanding in terms of how crystal conformations were disposed for each type of organogel. The structuring process supported by medium or long-chain triglycerides oils was an important exploit to apprehend the impact of different carbon chain-size on the gelation process and on gels' properties.

Löslichkeitsgleichgewichte von Stereoisomeren : Bedeutung, experimentelle Ermittlung und Anwendung

Solubility equilibria, stereoisomers, chiral systems, phase diagrams, calorimetry

Estudi òptic dels minerals

El Grup Consolidat d’Innovació Docent de Mineralogia i òptica cristal·lina de la Universitat de Barcelona ha desenvolupat un CD interactiu que simula el funcionament d’un microscopi petrogràfic, per tal de facilitar a l’alumne un material d’autoaprenentatge, ha de servir per a reforçar els coneixements dels minerals formadors de roques en làmina prima. Aquest material te tres entrades diferents, en català, castellà i anglès. Cada mineral té una fitxa general amb les seves propietats òptiques i una complementaria amb les característiques cristal·logràfiques, camp d’estabilitat, diagrames de fases i característiques morfològiques del mineral a observar, les quals marquen els trets determinatius d’aquell mineral per tal de facilitar el seu reconeixement. Per tal de complementar les dades s’han introduït links directes amb la planes web: “webmineral” i “mindat” on hi ha les corresponents estructures i morfologies “interactives” de cadascun dels minerals que apareixen en el programa. En l’aplicació informàtica hi ha 169 filmacions corresponents a 43 dels principals minerals que formen les roques, una filmació correspon a la imatge només amb el polaritzador, i l'altre a la imatge amb el polaritzador més l'analitzador. Cadascuna d'aquestes imatges es presenta amb un gir de 360º; es pot aturar i després continuar girant, simulant el que veuríem al microscopi. D'aquesta manera es pot determinar el pleocroisme, la presència de macles, el color d'interferència i l'angle d'extinció.. S’ha intentat sempre que hi hagués diferents exemples d’un mateix mineral en diverses paragènesis. També s'incorpora una fitxa que l'usuari pot omplir amb les característiques texturals i òptiques del mineral agrupades segons les observacions que es fan, bé amb el polaritzador, amb el polaritzador i l'analitzador o bé amb les condicions específiques per veure la figura d'interferència i el signe òptic. Aquesta fitxa, un cop plena, es pot imprimir. En tot moment hi ha un menú d’ajuda on l’usuari pot remetre i fer la consulta adient per poder continuar.

Early disturbances of gamma band dynamics in mild cognitive impairment.

Recent studies have indicated that gamma band oscillations participate in the temporal binding needed for the synchronization of cortical networks involved in short-term memory and attentional processes. To date, no study has explored the temporal dynamics of gamma band in the early stages of dementia. At baseline, gamma band analysis was performed in 29 cases with mild cognitive impairment (MCI) during the n-back task. Based on phase diagrams, multiple linear regression models were built to explore the relationship between the cognitive status and gamma oscillation changes over time. Individual measures of phase diagram complexity were made using fractal dimension values. After 1 year, all cases were assessed neuropsychologically using the same battery. A total of 16 MCI patients showed progressive cognitive decline (PMCI) and 13 remained stable (SMCI). When adjusted for gamma values at lag -2, and -3 ms, PMCI cases displayed significantly lower average changes in gamma values than SMCI cases both in detection and 2-back tasks. Gamma fractal dimension of PMCI cases displayed significantly higher gamma fractal dimension values compared to SMCI cases. This variable explained 11.8% of the cognitive variability in this series. Our data indicate that the progression of cognitive decline in MCI is associated with early deficits in temporal binding that occur during the activation of selective attention processes.

Entropy change of martensitic transformations in Cu-based shape-memory alloys

We have investigated the different contributions to the entropy change at the martensitic transition of different families of Cu-based shape-memory alloys. The total entropy change has been obtained through calorimetric measurements. By measuring the evolution of the magnetic susceptibility with temperature, the entropy change associated with conduction electrons has been evaluated. The contribution of the anharmonic vibrations of the lattice has also been estimated using various parameters associated with the anharmonic behavior of these alloys, collected from the literature. The results found in the present work have been compared to values published for the martensitic transition of group-IV metals. For Cu-based alloys, both electron and anharmonic contributions have been shown to be much smaller than the overall entropy change. This finding demonstrates that the harmonic vibrations of the lattice are the most relevant contribution to the stability of the bcc phase in Cu-based alloys.

Influence of configurational atomic order on the relative stability of bcc and close-packed structures in Cu-based alloys

We present a study of the influence of atomic order on the relative stability of the bcc and the 18R martensitic structures in a Cu2.96Al0.92Be0.12 crystal. Calorimetric measurements have shown that disorder increases the stability of the 18R phase, contrary to what happens in Cu-Zn-Al alloys for which it is the bcc phase that is stabilized by disordering the system. This different behavior has been explained in terms of a model recently reported. We have also proved that the entropy change at the martensitic transition is independent of the state of atomic order of the crystal, as predicted theoretically. Our results suggest that differences in the vibrational spectrum of the crystal due to different states of atomic order must be equal in the bcc and in the close-packed phases.

Monte Carlo study of the relation between vacancy diffusion and domain growth in two-dimensional binary alloys

Domain growth in a two-dimensional binary alloy is studied by means of Monte Carlo simulation of an ABV model. The dynamics consists of exchanges of particles with a small concentration of vacancies. The influence of changing the vacancy concentration and finite-size effects has been analyzed. Features of the vacancy diffusion during domain growth are also studied. The anomalous character of the diffusion due to its correlation with local order is responsible for the obtained fast-growth behavior.

Continuum Double Exchange Model

We present a continuum model for doped manganites which consist of two species of quantum spin-1 / 2 fermions interacting with classical spin fields. The phase structure at zero temperature turns out to be considerably rich: antiferromagnetic insulator, antiferromagnetic two band conducting, canted two band conducting, canted one band conducting, and ferromagnetic one band conducting phases are identified, all of them being stable against phase separation. There are also regions in the phase diagram where phase separation occurs