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.

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 $h$ on a solid surface, due to the interactions between the solid-liquid and liquid-gas interfaces is given by the binding potential, $g(h)$. The precise form of $g(h)$ determines whether or not the liquid wets the surface. Note that differentiating $g(h)$ gives the Derjaguin or disjoining pressure. We develop a microscopic density functional theory (DFT) based method for calculating $g(h)$, allowing us to relate the form of $g(h)$ 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 $g(h)$ 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 $g(h)$ 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 $g(h)$ and the associated wetting behaviour of the fluid.Comment: 16 pages, 13 fig

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

Production and turnover of organic matter in three southern European Fagus sylvatica L. Stands

17 pages, 5 figures, 7 tables.[EN] Above-ground biomass, litterfall and litter accumulation and decomposition at the soil surface were studied within three Mediterranean beech forests from Italy, France and Spain in order to better understand the recycling of elements associated with the turnover organic matter Above-ground tree biomass amounted to 131.9 Mg ha'^ at Etna (Italy), 134.2 Mg ha'' at Sierra de la Demanda (Spain) and 223.9 Mg ha'' at Mont Lozère (France). The highest amount of total litterfall was observed at Sierra de la Demanda (4.7 Mg ha-' year'), followed by the Mont Lozère (4.4 Mg ha' year' ) and Etna (3.9 Mg ha' year'). Total organic matter accumulated on the soil surface in the three beech forests amounted to 25.8 Mg ha'' at Mont Lozère, 14.4 Mg ha'' at Sierra de la Demanda and 12.6 Mg ha'' at Etna. The relative proportions of leaf litter versus total litter were nearly the same in the Etna and Sierra de la Demanda forests (72 - 70%), and close to these values for Mont Lozère (65%). All the studied Mediterranean Fagus sylvatica stands appeared very similar concerning the organic matter distribution and fluxes, even if local climate and soil differences can be noticed.[FR] Les biomasses aériennes, les retombées de litières, leur accumulation à la surface du sol et leur décomposition, ont été étudiées dans trois hêtraies méditerranéennes d'Italie, de France et d'Espagne, pour mieux connaître la restitution au sol des bioéléments par l'intermédiaire de la matière organique. Les biomasses aériennes s'élevaient respectivement à 131.9 Mg ha-1 dans la hêtraie de l'Etna (Italie), 134.2 Mg ha-1 dans celle de Sierra de la Demanda (Espagne) et à 223.9 Mg ha-1 au Mont Lozère (France). Les retombées de litière les plus fortes sont observées dans la hêtraie de la Sierra de la Demanda (4.7 Mg ha-1 an-1), suivie de celles du Mont Lozère (4.4 Mg ha-1 an-1) et de l'Etna (3.9 Mg ha-1 an-1). L'ensemble de la matière organique accumulée à la surface du sol des trois hêtraies était de 25.8 Mg ha-1 au Mont Lozère, 14.4 Mg ha-1 à Sierra de la Demanda et 12.6 Mg ha-1 dans l'Etna. Les proportions respectives de la fraction feuilles par rapport à la litière totale étaient proches dans les stations de l'Etna et de la Sierra de la Demanda (72 - 70%) et voisines de celle du Mont Lozère (65%). Toutes les forêts de Fagus sylvatica dans le climat Méditerranéen sont très similaires par rapport à la distribution et aux flux, malgré que les conditions de climat et de sol soient différentes.[ES] Se han estudiado la biomasa aérea, la caída, acumulación y descomposición de la hojarasca en tres ecosistemas forestales de hayedo en Italia, Francia y España en orden a conocer mejor el reciclado de elementos- biógenos asociados al reciclaje de materia orgánica. La biomasa aérea estimada es de 131.0 Mg ha-1 en Etna (Italia), 134.2 Mg ha-1 en la Sierra de la Demanda (España) y 223.9 Mg ha-1 en Mont Lozère (Francia). La mayor cantidad de caída de hojarasca se ha observado en la Sierra de la Demanda (4.7 Mg ha-1 año-1) seguida de Mont Lozère (4.4 Mg ha-1 año-1). La materia orgánica acumulada en la superficie del suelo en los tres ecosistemas forestales estudiados fue de 25.8 Mg ha-1 en Mont Lozère, 14.4 Mg ha-1 en la Sierra de la Demanda y 12.6 Mg ha-1 en Etna. El porcentaje relativo de las hojas con relación a la hojarasca total fue similar en las parcelas de Etna y Sierra de la Demanda (72-70%) y algo más bajo en Mont Lozère (65%). Los bosques de Fagus sylvatica estudiados reflejaron valores similares respecto a la distribución y flujos de materia orgánica, aunque se han evidenciado diferencias en cuanto a condiciones locales de clima y suelo.This project has been financed by C. E. and I. N. I. A. We thank the facilities given to us by the Environmental Service of J. C. L. in Burgos, Montpellier and Catania and in the same way to the ground staff who have collaborated in it.Peer reviewe

Condensation of Hard Spheres Under Gravity: Exact Results in One Dimension

We present exact results for the density profile of the one dimensional array of N hard spheres of diameter D and mass m under gravity g. For a strictly one dimensional system, the liquid-solid transition occurs at zero temperature, because the close-pakced density, $\phi_c$, is one. However, if we relax this condition slightly such that $phi_c=1-\delta$, we find a series of critical temperatures T_c^i=mgD(N+1-i)/\mu_o with \mu_o=const, at which the i-th particle undergoes the liquid-solid transition. The functional form of the onset temperature, T_c^1=mgDN/\mu_o, is consistent with the previous result [Physica A 271, 192 (1999)] obtained by the Enskog equation. We also show that the increase in the center of mass is linear in T before the transition, but it becomes quadratic in T after the transition because of the formation of solid near the bottom

Disentangling the effects of El Niño on a population of the polychaete <i>Sigambra bassi</i> in the Bay of Ancón, Peru

International audienceThe macrobenthic community in shallow soft-bottom areas in the Bay of Ancón, Peru, is characterized by low biodiversity due to low oxygen concentrations. During El Niño (EN) events, higher water temperature and higher concentrations of dissolved oxygen induce a temporary increase in biodiversity. However, the structure and dynamics of the emerging macrobenthic community and populations, especially the polychaete Sigambra bassi, vary strongly among events. The reasons for this variation are poorly understood, in particular the relative influence of abiotic versus biotic factors. To disentangle how abiotic and biotic factors influence the different responses of the population of S. bassi, population models were developed based on detailed long-term monitoring data, which include four El Niño events. The results show that S. bassi abundances are favored by abiotic environmental conditions during EN, namely high temperature and dissolved oxygen concentration, but these abiotic effects are modulated by different biotic processes. In two EN events with relatively similarly high temperature anomalies (EN 1982-1983 and 1997-1998) different biological interactions (competition, predation, facilitation) and different species composition of the community resulted in different responses of the population of S. bassi