Hydrophobic interactions with coarse-grained model for water

Integral equation theory is applied to a coarse-grained model of water to study potential of mean force between hydrophobic solutes. Theory is shown to be in good agreement with the available simulation data for methane-methane and fullerene-fullerene potential of mean force in water; the potential of mean force is also decomposed into its entropic and enthalpic contributions. Mode coupling theory is employed to compute self-diffusion coefficient of water, as well as diffusion coefficient of a dilute hydrophobic solute; good agreement with molecular dynamics simulation results is found

Structural and Dynamical Anomalies of a Gaussian Core Fluid: a Mode Coupling Theory Study

We present a theoretical study of transport properties of a liquid comprised of particles uist1:/home/sokrates/egorov/oldhome/Pap41/Submit > m abs.tex We present a theoretical study of transport properties of a liquid comprised of particles interacting via Gaussian Core pair potential. Shear viscosity and self-diffusion coefficient are computed on the basis of the mode-coupling theory, with required structural input obtained from integral equation theory. Both self-diffusion coefficient and viscosity display anomalous density dependence, with diffusivity increasing and viscosity decreasing with density within a particular density range along several isotherms below a certain temperature. Our theoretical results for both transport coefficients are in good agreement with the simulation data

Dynamic glass transition: bridging the gap between mode-coupling theory and the replica approach

We clarify the relation between the ergodicity breaking transition predicted by mode-coupling theory and the so-called dynamic transition predicted by the static replica approach. Following Franz and Parisi [Phys. Rev. Lett. 79, 2486 (1997)], we consider a system of particles in a metastable state characterized by non-trivial correlations with a quenched configuration. We show that the assumption that in a metastable state particle currents vanish leads to an expression for the replica off-diagonal direct correlation function in terms of a replica off-diagonal static four-point correlation function. A factorization approximation for this function results in an approximate closure for the replica off-diagonal direct correlation function. The replica off-diagonal Ornstein-Zernicke equation combined with this closure coincides with the equation for the non-ergodicity parameter derived using the mode-coupling theory.Comment: revised version; to be published in EP

Role of structural relaxations and vibrational excitations in the high-frequency dynamics of liquids and glasses

We present theoretical investigation on the high-frequency collective dynamics in liquids and glasses at microscopic length scales and terahertz frequency region based on the mode-coupling theory for ideal liquid-glass transition. We focus on recently investigated issues from inelastic-X-ray-scattering and computer-simulation studies for dynamic structure factors and longitudinal and transversal current spectra: the anomalous dispersion of the high-frequency sound velocity and the nature of the low-frequency excitation called the boson peak. It will be discussed how the sound mode interferes with other low-lying modes present in the system. Thereby, we provide a systematic explanation of the anomalous sound-velocity dispersion in systems -- ranging from high temperature liquid down to deep inside the glass state -- in terms of the contributions from the structural-relaxation processes and from vibrational excitations called the anomalous-oscillation peak (AOP). A possibility of observing negative dispersion -- the {\em decrease} of the sound velocity upon increase of the wave number -- is argued when the sound-velocity dispersion is dominated by the contribution from the vibrational dynamics. We also show that the low-frequency excitation, observable in both of the glass-state longitudinal and transversal current spectra at the same resonance frequency, is the manifestation of the AOP. As a consequence of the presence of the AOP in the transversal current spectra, it is predicted that the transversal sound velocity also exhibits the anomalous dispersion. These results of the theory are demonstrated for a model of the Lennard-Jones system.Comment: 25 pages, 22 figure

Spatial correlations in sheared isothermal liquids : From elastic particles to granular particles

Spatial correlations for sheared isothermal elastic liquids and granular liquids are theoretically investigated. Using the generalized fluctuating hydrodynamics, correlation functions for both the microscopic scale and the macroscopic scale are obtained. The existence of the long-range correlation functions obeying power laws has been confirmed. The validity of our theoretical predictions have been verified from the molecular dynamics simulation.Comment: 34 pages, 12 figure

Morphology of High-Multiplicity Events in Heavy Ion Collisions

We discuss opportunities that may arise from subjecting high-multiplicity events in relativistic heavy ion collisions to an analysis similar to the one used in cosmology for the study of fluctuations of the Cosmic Microwave Background (CMB). To this end, we discuss examples of how pertinent features of heavy ion collisions including global characteristics, signatures of collective flow and event-wise fluctuations are visually represented in a Mollweide projection commonly used in CMB analysis, and how they are statistically analyzed in an expansion over spherical harmonic functions. If applied to the characterization of purely azimuthal dependent phenomena such as collective flow, the expansion coefficients of spherical harmonics are seen to contain redundancies compared to the set of harmonic flow coefficients commonly used in heavy ion collisions. Our exploratory study indicates, however, that these redundancies may offer novel opportunities for a detailed characterization of those event-wise fluctuations that remain after subtraction of the dominant collective flow signatures. By construction, the proposed approach allows also for the characterization of more complex collective phenomena like higher-order flow and other sources of fluctuations, and it may be extended to the characterization of phenomena of non-collective origin such as jets.Comment: Matches version accepted for publication in Physical Review C. 13 pages, 9 figure

Solidification fronts in supercooled liquids: how rapid fronts can lead to disordered glassy solids

We determine the speed of a crystallisation (or more generally, a solidification) front as it advances into the uniform liquid phase after the system has been quenched into the crystalline region of the phase diagram. We calculate the front speed by assuming a dynamical density functional theory model for the system and applying a marginal stability criterion. Our results also apply to phase field crystal (PFC) models of solidification. As the solidification front advances into the unstable liquid phase, the density profile behind the advancing front develops density modulations and the wavelength of these modulations is a dynamically chosen quantity. For shallow quenches, the selected wavelength is precisely that of the crystalline phase and so well-ordered crystalline states are formed. However, when the system is deeply quenched, we find that this wavelength can be quite different from that of the crystal, so that the solidification front naturally generates disorder in the system. Significant rearrangement and ageing must subsequently occur for the system to form the regular well-ordered crystal that corresponds to the free energy minimum. Additional disorder is introduced whenever a front develops from random initial conditions. We illustrate these findings with results obtained from the PFC.Comment: 14 pages, 7 figure

On the completeness of quantum computation models

The notion of computability is stable (i.e. independent of the choice of an indexing) over infinite-dimensional vector spaces provided they have a finite "tensorial dimension". Such vector spaces with a finite tensorial dimension permit to define an absolute notion of completeness for quantum computation models and give a precise meaning to the Church-Turing thesis in the framework of quantum theory. (Extra keywords: quantum programming languages, denotational semantics, universality.)Comment: 15 pages, LaTe

Scaling behavior in the dynamics of a supercooled Lennard-Jones mixture

We present the results of a large scale molecular dynamics computer simulation of a binary, supercooled Lennard-Jones fluid. At low temperatures and intermediate times the time dependence of the intermediate scattering function is well described by a von Schweidler law. The von Schweidler exponent is independent of temperature and depends only weakly on the type of correlator. For long times the correlation functions show a Kohlrausch behavior with an exponent $\beta$ that is independent of temperature. This dynamical behavior is in accordance with the mode-coupling theory of supercooled liquids.Comment: 6 pages, RevTex, three postscript figures available on request, MZ-Physics-10

ISO far-infrared observations of rich galaxy clusters II. Sersic 159-03

The far-infrared emission from rich galaxy clusters is investigated. Maps have been obtained by ISO at 60, 100, 135, and 200 microns using the PHT-C camera. Ground based imaging and spectroscopy were also acquired. Here we present the results for the cooling flow cluster Sersic 159-03. An infrared source coincident with the dominant cD galaxy is found. Some off-center sources are also present, but without any obvious counterparts.Comment: 6 pages, 4 postscript figures, accepted for publication in `Astronomy and Astrophysics