1,095 research outputs found
Morphological Thermodynamics of Fluids: Shape Dependence of Free Energies
We examine the dependence of a thermodynamic potential of a fluid on the
geometry of its container. If motion invariance, continuity, and additivity of
the potential are fulfilled, only four morphometric measures are needed to
describe fully the influence of an arbitrarily shaped container on the fluid.
These three constraints can be understood as a more precise definition for the
conventional term "extensive" and have as a consequence that the surface
tension and other thermodynamic quantities contain, beside a constant term,
only contributions linear in the mean and Gaussian curvature of the container
and not an infinite number of curvatures as generally assumed before. We verify
this numerically in the entropic system of hard spheres bounded by a curved
wall.Comment: 4 pages, 3 figures, accepted for publication in PR
Lattice density-functional theory of surface melting: the effect of a square-gradient correction
I use the method of classical density-functional theory in the
weighted-density approximation of Tarazona to investigate the phase diagram and
the interface structure of a two-dimensional lattice-gas model with three
phases -- vapour, liquid, and triangular solid. While a straightforward
mean-field treatment of the interparticle attraction is unable to give a stable
liquid phase, the correct phase diagram is obtained when including a suitably
chosen square-gradient term in the system grand potential. Taken this theory
for granted, I further examine the structure of the solid-vapour interface as
the triple point is approached from low temperature. Surprisingly, a novel
phase (rather than the liquid) is found to grow at the interface, exhibiting an
unusually long modulation along the interface normal. The conventional
surface-melting behaviour is recovered only by artificially restricting the
symmetries being available to the density field.Comment: 16 pages, 6 figure
Liquid drops on a surface: using density functional theory to calculate the binding potential and drop profiles and comparing with results from mesoscopic modelling
The contribution to the free energy for a film of liquid of thickness on
a solid surface, due to the interactions between the solid-liquid and
liquid-gas interfaces is given by the binding potential, . The precise
form of determines whether or not the liquid wets the surface. Note that
differentiating gives the Derjaguin or disjoining pressure. We develop a
microscopic density functional theory (DFT) based method for calculating
, allowing us to relate the form of to the nature of the molecular
interactions in the system. We present results based on using a simple lattice
gas model, to demonstrate the procedure. In order to describe the static and
dynamic behaviour of non-uniform liquid films and drops on surfaces, a
mesoscopic free energy based on is often used. We calculate such
equilibrium film height profiles and also directly calculate using DFT the
corresponding density profiles for liquid drops on surfaces. Comparing
quantities such as the contact angle and also the shape of the drops, we find
good agreement between the two methods. We also study in detail the effect on
of truncating the range of the dispersion forces, both those between the
fluid molecules and those between the fluid and wall. We find that truncating
can have a significant effect on and the associated wetting behaviour of
the fluid.Comment: 16 pages, 13 fig
Free energies, vacancy concentrations and density distribution anisotropies in hard--sphere crystals: A combined density functional and simulation study
We perform a comparative study of the free energies and the density
distributions in hard sphere crystals using Monte Carlo simulations and density
functional theory (employing Fundamental Measure functionals). Using a recently
introduced technique (Schilling and Schmid, J. Chem. Phys 131, 231102 (2009))
we obtain crystal free energies to a high precision. The free energies from
Fundamental Measure theory are in good agreement with the simulation results
and demonstrate the applicability of these functionals to the treatment of
other problems involving crystallization. The agreement between FMT and
simulations on the level of the free energies is also reflected in the density
distributions around single lattice sites. Overall, the peak widths and
anisotropy signs for different lattice directions agree, however, it is found
that Fundamental Measure theory gives slightly narrower peaks with more
anisotropy than seen in the simulations. Among the three types of Fundamental
Measure functionals studied, only the White Bear II functional (Hansen-Goos and
Roth, J. Phys.: Condens. Matter 18, 8413 (2006)) exhibits sensible results for
the equilibrium vacancy concentration and a physical behavior of the chemical
potential in crystals constrained by a fixed vacancy concentration.Comment: 17 pages, submitted to Phys. Rev.
Density Functional for Anisotropic Fluids
We propose a density functional for anisotropic fluids of hard body
particles. It interpolates between the well-established geometrically based
Rosenfeld functional for hard spheres and the Onsager functional for elongated
rods. We test the new approach by calculating the location of the the
nematic-isotropic transition in systems of hard spherocylinders and hard
ellipsoids. The results are compared with existing simulation data. Our
functional predicts the location of the transition much more accurately than
the Onsager functional, and almost as good as the theory by Parsons and Lee. We
argue that it might be suited to study inhomogeneous systems.Comment: To appear in J. Physics: Condensed Matte
Sublittoral soft bottom communities and diversity of Mejillones Bay in northern Chile (Humboldt Current upwelling system)
The macrozoobenthos of Mejillones Bay (23°S; Humboldt Current) was quantitatively investigated over a 7-year period from austral summer 1995/1996 to winter 2002. About 78 van Veen grab samples taken at six stations (5, 10, 20 m depth) provided the basis for the analysis of the distribution of 60 species and 28 families of benthic invertebrates, as well as of their abundance and biomass. Mean abundance (2,119 individuals m-2) was in the same order compared to a previous investigation; mean biomass (966 g formalin wet mass m-2), however, exceeded prior estimations mainly due to the dominance of the bivalve Aulacomya ater. About 43% of the taxa inhabited the complete depth range. Mean taxonomic Shannon diversity (H', Log e) was 1.54 ± 0.58 with a maximum at 20 m (1.95 ± 0.33); evenness increased with depth. The fauna was numerically dominated by carnivorous gastropods, polychaetes and crustaceans (48%). About 15% of the species were suspensivorous, 13% sedimentivorous, 11% detritivorous, 7% omnivorous and 6% herbivorous. Cluster analyses showed a significant difference between the shallow and the deeper stations. Gammarid amphipods and the polychaete family Nephtyidae characterized the 5-mzone, the molluscs Aulacomya ater, Mitrella unifasciata and gammarids the intermediate zone, while the gastropod Nassarius gayi and the polychaete family Nereidae were most prominent at the deeper stations. The communities of the three depth zones did not appear to be limited by hypoxia during non-El Niño conditions. Therefore, no typical change in community structure occurred during El Niño 1997–1998, in contrast to what was observed for deeper faunal assemblages and hypoxic bays elsewhere in the coastal Humboldt Current system
Density functional theory for nearest-neighbor exclusion lattice gasses in two and three dimensions
To speak about fundamental measure theory obliges to mention dimensional
crossover. This feature, inherent to the systems themselves, was incorporated
in the theory almost from the beginning. Although at first it was thought to be
a consistency check for the theory, it rapidly became its fundamental pillar,
thus becoming the only density functional theory which possesses such a
property. It is straightforward that dimensional crossover connects, for
instance, the parallel hard cube system (three-dimensional) with that of
squares (two-dimensional) and rods (one-dimensional). We show here that there
are many more connections which can be established in this way. Through them we
deduce from the functional for parallel hard (hyper)cubes in the simple
(hyper)cubic lattice the corresponding functionals for the nearest-neighbor
exclusion lattice gases in the square, triangular, simple cubic, face-centered
cubic, and body-centered cubic lattices. As an application, the bulk phase
diagram for all these systems is obtained.Comment: 13 pages, 13 figures; needs revtex
Subtidal macrozoobenthos communities from northern Chile during and post El Niño 1997–1998
Despite a large amount of climatic and oceanographic information dealing with the recurring climate phenomenon El Niño (EN) and its well known impact on diversity of marine benthic communities, most published data are rather descriptive and consequently our understanding of the underlying mechanisms and processes that drive community structure during EN are still very scarce. In this study, we address two questions on the effects of EN on macrozoobenthic communities: (1) how does EN affect species diversity of the communities in northern Chile? and (2) is EN a phenomenon that restarts community assembling processes by affecting species interactions in northern Chile? To answer these questions, we compared species diversity and co-occurrence patterns of soft-bottoms macrozoobenthos communities from the continental shelf off northern Chile during (March 1998) and after (September 1998) the strong EN event 1997–1998. The methods used varied from species diversity and species co-occurrence analyses to multivariate ordination methods.
Our results indicate that EN positively affects diversity of macrozoobenthos communities in the study area, increasing the species richness and diversity and decreasing the species dominance. EN represents a strong disturbance that affects species interactions that rule the species assembling processes in shallow-water, sea-bottom environments
Finite-size scaling of the quasiespecies model
We use finite-size scaling to investigate the critical behavior of the
quasiespecies model of molecular evolution in the single-sharp-peak replication
landscape. This model exhibits a sharp threshold phenomenon at Q=Q_c=1/a, where
Q is the probability of exact replication of a molecule of length L and a is
the selective advantage of the master string.
We investigate the sharpness of the threshold and find that its
characteristic persist across a range of Q of order L^(-1) about Q_c.
Furthermore, using the data collapsing method we show that the normalized mean
Hamming distance between the master string and the entire population, as well
as the properly scaled fluctuations around this mean value, follow universal
forms in the critical region.Comment: 8 pages,tex. Submitted to Physical Review
Schwinger Boson Formulation and Solution of the Crow-Kimura and Eigen Models of Quasispecies Theory
We express the Crow-Kimura and Eigen models of quasispecies theory in a
functional integral representation. We formulate the spin coherent state
functional integrals using the Schwinger Boson method. In this formulation, we
are able to deduce the long-time behavior of these models for arbitrary
replication and degradation functions.
We discuss the phase transitions that occur in these models as a function of
mutation rate. We derive for these models the leading order corrections to the
infinite genome length limit.Comment: 37 pages; 4 figures; to appear in J. Stat. Phy
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