Comment on "Melting of Isolated Tin Nanoparticles"

Comment on the paper of T.Bachels, H. J. G\"{u}ntherodt and R.Sch\"{a}fer : "Melting of Isolated Tin Nanoparticles".Comment: Accepted for publication in Phys. Rev. Let

Realistic simulations of Au(100): Grand Canonical Monte Carlo and Molecular Dynamics

The large surface density changes associated with the (100) noble metals surface hex-reconstruction suggest the use of non-particle conserving simulation methods. We present an example of a surface Grand Canonical Monte Carlo applied to the transformation of a square non reconstructed surface to the hexagonally covered low temperature stable Au(100). On the other hand, classical Molecular Dynamics allows to investigate microscopic details of the reconstruction dynamics, and we show, as an example, retraction of a step and its interplay with the surface reconstruction/deconstruction mechanism.Comment: 9 pages, 5 figures, accepted for publication in Surf. Rev. and Letters (ICSOS-6

DOF phase separation of the Lennard-Jones fcc(111) surface

Recent lattice model calculations have suggested that a full-layered crystal surface may undergo, under canonical (particle-conserving) conditions, a preroughening-driven two-dimensional phase separation into two disordered flat (DOF) regions, of opposite order parameter. We have carried out extensive classical molecular dynamics (MD) simulations of the Lennard-Jones fcc(111) surface, to check whether these predictions are relevant or not for a realistic continuous system. Very long simulation times, a grid of temperatures from (2/3)Tm to Tm, and unusually large system sizes are employed to ensure full equilibrium and good statistics. By examining layer-by-layer occupancies, height fluctuations, sublattice order parameter and X-ray structure factors, we find a clear anomaly at ~0.83Tm. The anomaly is distinct from roughening (whose incipiency is also detected at ~0.94Tm), and is seen to be consistent with the preroughening plus phase separation scenario.Comment: REVTeX, 8 pages, 4 figures; new figure showing simulation snapshots added; reference updated and other minor change

The development of Integrated Real Time Control to optimise storm water management for the combined sewer system of Rome

Increasing urbanisation and intensification of human activities are common trends all over the world. The higher portion of impermeable urban surfaces often leads to well known effects on storm water runoff and its polluting potential for receiving waters. Despite the variety of structural solutions and management practices proposed to mitigate the operational and environmental impact of urban runoff, their application on existing drainage systems can often be either ineffective at a metropolitan scale or unfeasible for a densely urbanised territory. Among all the proposed alternatives, the real time control (RTC) of drainage systems is proving more and more promising to dynamically regulate the system capacity in response to intense rainfall. The combined sewer network of Rome, historically built with high-capacity pipes to collect storm water from both urban and natural catchments, holds significant potential for RTC of online storage and combined sewer overflows, to optimise the global drainage capacity and reduce the impact of discharges on local river quality. To assess the real benefits, the potential limits and the feasibility of such a system for the city sewers, a pilot study has been conducted on a 3,000 hectare sub-catchment. It involved the development of a fast-response hydrodynamic simulation tool for the sewer network, the definition and evaluation of RTC strategies and the implementation of an environmental integrated telemetry system. As described here, the study has highlighted significant margins for the optimisation of the global network capacity without any major interventions on the physical assets, as well as some critical issues to solve for a fully operational RTC application

Sediment Transport in Sewers: The Cesarina Combined Sewer Network

The polluting effects of storm water runoff on the receiving waterbodies represent an increasingly relevant problem in developing urban areas. In combined sewer pipes, transiting flood waves cause the alternation of sediment erosion and deposition of the solid material transported by the flow. Combined sewer deposit, mainly generated as an effect of such phenomena during the dry weather period between two rain events, is generally a mix of sand and highly polluting materials. Accumulation of sediments along a combined sewer network is often the cause of dysfunctions in the drainage system itself and negative impacts on the quality of receiving waters, due to the resuspension and overflow of pollutants. Both aspects have been investigated for the combined sewer of Rome thanks to an experimental catchment of about 2800 ha in the Cesarina – S. Basilio area. Based on the simulations conducted, structural solutions were proposed and evaluated, aimed at reducing the operational and environmental problems related to sewer sediment. The results show noticeable margins for the optimisation of the whole sewer system and for the reduction of its environmental impact

Multiple scattering in random mechanical systems and diffusion approximation

This paper is concerned with stochastic processes that model multiple (or iterated) scattering in classical mechanical systems of billiard type, defined below. From a given (deterministic) system of billiard type, a random process with transition probabilities operator P is introduced by assuming that some of the dynamical variables are random with prescribed probability distributions. Of particular interest are systems with weak scattering, which are associated to parametric families of operators P_h, depending on a geometric or mechanical parameter h, that approaches the identity as h goes to 0. It is shown that (P_h -I)/h converges for small h to a second order elliptic differential operator L on compactly supported functions and that the Markov chain process associated to P_h converges to a diffusion with infinitesimal generator L. Both P_h and L are selfadjoint (densely) defined on the space L2(H,{\eta}) of square-integrable functions over the (lower) half-space H in R^m, where {\eta} is a stationary measure. This measure's density is either (post-collision) Maxwell-Boltzmann distribution or Knudsen cosine law, and the random processes with infinitesimal generator L respectively correspond to what we call MB diffusion and (generalized) Legendre diffusion. Concrete examples of simple mechanical systems are given and illustrated by numerically simulating the random processes.Comment: 34 pages, 13 figure

Deformation of a free interface pierced by a tilted cylinder

We investigate the interaction between an infinite cylinder and a free fluid-fluid interface governed only by its surface tension. We study the deformation of an initially flat interface when it is deformed by the presence of a cylindrical object, tilted at an arbitrary angle, that the interface "totally wets". Our simulations predict all significant quantities such as the interface shape, the position of the contact line, and the force exerted by the interface on the cylinder. These results are compared with an experimental study of the penetration of a soap film by a cylindrical liquid jet. This dynamic situation exhibits all the characteristics of a totally wetting interface. We show that whatever the inclination, the force is always perpendicular to the plane of the interface, and its amplitude diverges as the inclination angle increases. Such results should bring new insights in both fluid and solid mechanics, from animal locomotion to surface micro-processing.-processing.Comment: 6 pages, 5 figure

Orbital frustration at the origin of the magnetic behavior in LiNiO2

We report on the ESR, magnetization and magnetic susceptibility measurements performed over a large temperature range, from 1.5 to 750 K, on high-quality stoichiometric LiNiO2. We find that this compound displays two distinct temperature regions where its magnetic behavior is anomalous. With the help of a statistical model based on the Kugel'-Khomskii Hamiltonian, we show that below T_of ~ 400 K, an orbitally-frustrated state characteristic of the triangular lattice is established. This then gives a solution to the long-standing controversial problem of the magnetic behavior in LiNiO2.Comment: 5 pages, 5 figures, RevTex, accepted in PR

Measuring kinetic coefficients by molecular dynamics simulation of zone melting

Molecular dynamics simulations are performed to measure the kinetic coefficient at the solid-liquid interface in pure gold. Results are obtained for the (111), (100) and (110) orientations. Both Au(100) and Au(110) are in reasonable agreement with the law proposed for collision-limited growth. For Au(111), stacking fault domains form, as first reported by Burke, Broughton and Gilmer [J. Chem. Phys. {\bf 89}, 1030 (1988)]. The consequence on the kinetics of this interface is dramatic: the measured kinetic coefficient is three times smaller than that predicted by collision-limited growth. Finally, crystallization and melting are found to be always asymmetrical but here again the effect is much more pronounced for the (111) orientation.Comment: 8 pages, 9 figures (for fig. 8 : [email protected]). Accepted for publication in Phys. Rev.