Fragile to strong crossover coupled to liquid-liquid transition in hydrophobic solutions

Using discrete molecular dynamics simulations we study the relation between the thermodynamic and diffusive behaviors of a primitive model of aqueous solutions of hydrophobic solutes consisting of hard spheres in the Jagla particles solvent, close to the liquid-liquid critical point of the solvent. We find that the fragile-to-strong dynamic transition in the diffusive behavior is always coupled to the low-density/high-density liquid transition. Above the liquid-liquid critical pressure, the diffusivity crossover occurs at the Widom line, the line along which the thermodynamic response functions show maxima. Below the liquid-liquid critical pressure, the diffusivity crossover occurs when the limit of mechanical stability lines are crossed, as indicated by the hysteresis observed when going from high to low temperature and vice versa. These findings show that the strong connection between dynamics and thermodynamics found in bulk water persists in hydrophobic solutions for concentrations from low to moderate, indicating that experiments measuring the relaxation time in aqueous solutions represent a viable route for solving the open questions in the field of supercooled water.Comment: 6 pages, 4 figures. Accepted for publication on Physical Review

The relaxation dynamics of a simple glass former confined in a pore

We use molecular dynamics computer simulations to investigate the relaxation dynamics of a binary Lennard-Jones liquid confined in a narrow pore. We find that the average dynamics is strongly influenced by the confinement in that time correlation functions are much more stretched than in the bulk. By investigating the dynamics of the particles as a function of their distance from the wall, we can show that this stretching is due to a strong dependence of the relaxation time on this distance, i.e. that the dynamics is spatially very heterogeneous. In particular we find that the typical relaxation time of the particles close to the wall is orders of magnitude larger than the one of particles in the center of the pore.Comment: 9 pages of Latex, 4 figure

Observation of Fragile-to-Strong Dynamic Crossover in Protein Hydration Water

At low temperatures proteins exist in a glassy state, a state which has no conformational flexibility and shows no biological functions. In a hydrated protein, at and above 220 K, this flexibility is restored and the protein is able to sample more conformational sub-states, thus becomes biologically functional. This 'dynamical' transition of protein is believed to be triggered by its strong coupling with the hydration water, which also shows a similar dynamic transition. Here we demonstrate experimentally that this sudden switch in dynamic behavior of the hydration water on lysozyme occurs precisely at 220 K and can be described as a Fragile-to-Strong dynamic crossover (FSC). At FSC, the structure of hydration water makes a transition from predominantly high-density (more fluid state) to low-density (less fluid state) forms derived from existence of the second critical point at an elevated pressure.Comment: 6 pages (Latex), 4 figures (Postscript

The Suzaku Observation of NGC 3516: Complex Absorption and the Broad and Narrow Fe K Lines

We present results from a 150 ksec Suzaku observation of the Seyfert 1.5 NGC 3516 in October 2005. The source was in a relatively highly absorbed state. Our best-fit model is consistent with the presence of a low-ionization absorber which has a column density near 5 * 10^{22} cm^{-2} and covers most of the X-ray continuum source (covering fraction 96-100%). A high-ionization absorbing component, which yields a narrow absorption feature consistent with Fe K XXVI, is confirmed. A relativistically broadened Fe K alpha line is required in all fits, even after the complex absorption is taken into account; an additional partial-covering component is an inadequate substitute for the continuum curvature associated with the broad Fe line. A narrow Fe K alpha emission line has a velocity width consistent with the Broad Line Region. The low-ionization absorber may be responsible for producing the narrow Fe K alpha line, though a contribution from additional material out of the line of sight is possible. We include in our model soft band emission lines from He- and H-like ions of N, O, Ne and Mg, consistent with photo-ionization, though a small contribution from collisionally-ionized emission is possible.Comment: Accepted for publication in PASJ (Suzaku second special issue). 36 pages, 10 figure

Thermodynamics, Structure, and Dynamics of Water Confined between Hydrophobic Plates

We perform molecular dynamics simulations of 512 water-like molecules that interact via the TIP5P potential and are confined between two smooth hydrophobic plates that are separated by 1.10 nm. We find that the anomalous thermodynamic properties of water are shifted to lower temperatures relative to the bulk by $\approx 40$ K. The dynamics and structure of the confined water resemble bulk water at higher temperatures, consistent with the shift of thermodynamic anomalies to lower temperature. Due to this $T$ shift, our confined water simulations (down to $T = 220$ K) do not reach sufficiently low temperature to observe a liquid-liquid phase transition found for bulk water at $T\approx 215$ K using the TIP5P potential. We find that the different crystalline structures that can form for two different separations of the plates, 0.7 nm and 1.10 nm, have no counterparts in the bulk system, and discuss the relevance to experiments on confined water.Comment: 31 pages, 14 figure

Sobre la Motivación para el Aprendizaje: las Asignaturas “Necesarias”, “de Estilo” e “Ignoradas”

¿Cómo hacemos para motivar a nuestros alumnos en aquellos temas que no son convocantes ni atractivos para ellos? ¿Cómo logramos que se apropien de conocimientos que en principio ellos no ven como importantes? Tomando como base estas preguntas se analiza un problema de aprendizaje observado en los alumnos de la carrera de Ingeniería en Informática de la Facultad de Ingeniería e Informática de la Universidad Católica de Salta. Mediante un análisis que identificando tres contextos de aprendizaje diferentes, se enfatiza la necesidad de un aprendizaje comprensivo y se enuncia un conjunto de estrategias para generar conocimiento significativo

Supercooled confined water and the Mode Coupling crossover temperature

We present a Molecular Dynamics study of the single particle dynamics of supercooled water confined in a silica pore. Two dynamical regimes are found: close to the hydrophilic substrate molecules are below the Mode Coupling crossover temperature, $T_C$, already at ambient temperature. The water closer to the center of the pore (free water) approaches upon supercooling $T_C$ as predicted by Mode Coupling Theories. For free water the crossover temperature and crossover exponent $\gamma$ are extracted from power-law fits to both the diffusion coefficient and the relaxation time of the late $\alpha$ region.Comment: To be published, Phys. Rev. Lett., 4 pages, 3 figures, revTeX, minor changes in the figures, references added, changes in the tex