250 research outputs found
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
Evidence of two viscous relaxation processes in the collective dynamics of liquid lithium
New inelastic X-ray scattering experiments have been performed on liquid
lithium in a wide wavevector range. With respect to the previous measurements,
the instrumental resolution, improved up to 1.5 meV, allows to accurately
investigate the dynamical processes determining the observed shape of the the
dynamic structure factor, . A detailed analysis of the lineshapes
shows the co-existence of relaxation processes with both a slow and a fast
characteristic timescales, and therefore that pictures of the relaxation
mechanisms based on a simple viscoelastic model must be abandoned.Comment: 5 pages, 4 .PS figure
Comment on "Collective dynamics in liquid lithium, sodium, and aluminum"
In a recent paper, S. Singh and K. Tankeshwar (ST), [Phys. Rev. E
\textbf{67}, 012201 (2003)], proposed a new interpretation of the collective
dynamics in liquid metals, and, in particular, of the relaxation mechanisms
ruling the density fluctuations propagation. At variance with both the
predictions of the current literature and the results of recent Inelastic X-ray
Scattering (IXS) experiments, ST associate the quasielastic component of the
to the thermal relaxation, as it holds in an ordinary adiabatic
hydrodynamics valid for non-conductive liquids and in the limit. We
show here that this interpretation leads to a non-physical behaviour of
different thermodynamic and transport parameters.Comment: 4 pages, 1 figure, to appear in PRE (scheduled in 1 June issue
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
Cooperativity Beyond Caging: Generalized Mode Coupling Theory
The validity of mode coupling theory (MCT) is restricted by an uncontrolled
factorization approximation of density correlations. The factorization can be
delayed and ultimately avoided, however, by explicitly including higher order
correlations. We explore this approach within a microscopically motivated
schematic model. Analytic tractability allows us to discuss in great detail the
impact of factorization at arbitrary order, including the limit of avoided
factorization. Our results indicate a coherent picture for the capabilities as
well as limitations of MCT. Moreover, including higher order correlations
systematically defers the transition and ultimately restores ergodicity.
Power-law divergence of the relaxation time is then replaced by continuous but
exponential growth.Comment: 4 pages, 2 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
Density fluctuations and single-particle dynamics in liquid lithium
The single-particle and collective dynamical properties of liquid lithium
have been evaluated at several thermodynamic states near the triple point. This
is performed within the framework of mode-coupling theory, using a
self-consistent scheme which, starting from the known static structure of the
liquid, allows the theoretical calculation of several dynamical properties.
Special attention is devoted to several aspects of the single-particle
dynamics, which are discussed as a function of the thermodynamic state. The
results are compared with those of Molecular Dynamics simulations and other
theoretical approaches.Comment: 31 pages (in preprint format), 14 figures. Submitted to Phys. Rev.
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
Fluctuating magnetic moments in liquid metals
We re-analyze literature data on neutron scattering by liquid metals to show
that non-magnetic liquid metals possess a magnetic moment that fluctuates on a
picosecond time scale. This time scale follows the motion of the cage-diffusion
process in which an ion rattles around in the cage formed by its neighbors. We
find that these fluctuating magnetic moments are present in liquid Hg, Al, Ga
and Pb, and possibly also in the alkali metals.Comment: 17 pages, 5 figures, submitted to PR
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