Ab initio simulations of the Ag(111)/Al2O3 interface at intermediate oxygen partial pressures

The relative stability of different realizations of the Ag(111)/Alumina interfaces with varying oxygen partial pressures is investigated by means of ab initio density functional theory (DFT) simulations. Previous theoretical studies of similar systems always involve oversimplified geometries like stoichiometric Al-terminated, Al-rich, or O-terminated alumina interfaces. Such framework cannot explain the experimental behavior observed at intermediate oxygen partial pressure. Our approach, instead, suggests that the oxygen at the interface can play an important role at intermediate concentrations, leading to a more realistic interpretation of the experimental dat

Design Solutions For Modular Satellite Architectures

The cost-effective access to space envisaged by ESA would open a wide range of new opportunities and markets, but is still many years ahead. There is still a lack of devices, circuits, systems which make possible to develop satellites, ground stations and related services at costs compatible with the budget of academic institutions and small and medium enterprises (SMEs). As soon as the development time and cost of small satellites will fall below a certain threshold (e.g. 100,000 to 500,000 €), appropriate business models will likely develop to ensure a cost-effective and pervasive access to space, and related infrastructures and services. These considerations spurred the activity described in this paper, which is aimed at: - proving the feasibility of low-cost satellites using COTS (Commercial Off The Shelf) devices. This is a new trend in the space industry, which is not yet fully exploited due to the belief that COTS devices are not reliable enough for this kind of applications; - developing a flight model of a flexible and reliable nano-satellite with less than 25,000€; - training students in the field of avionics space systems: the design here described is developed by a team including undergraduate students working towards their graduation work. The educational aspects include the development of specific new university courses; - developing expertise in the field of low-cost avionic systems, both internally (university staff) and externally (graduated students will bring their expertise in their future work activity); - gather and cluster expertise and resources available inside the university around a common high-tech project; - creating a working group composed of both University and SMEs devoted to the application of commercially available technology to space environment. The first step in this direction was the development of a small low cost nano-satellite, started in the year 2004: the name of this project was PiCPoT (Piccolo Cubo del Politecnico di Torino, Small Cube of Politecnico di Torino). The project was carried out by some departments of the Politecnico, in particular Electronics and Aerospace. The main goal of the project was to evaluate the feasibility of using COTS components in a space project in order to greatly reduce costs; the design exploited internal subsystems modularity to allow reuse and further cost reduction for future missions. Starting from the PiCPoT experience, in 2006 we began a new project called ARaMiS (Speretta et al., 2007) which is the Italian acronym for Modular Architecture for Satellites. This work describes how the architecture of the ARaMiS satellite has been obtained from the lesson learned from our former experience. Moreover we describe satellite operations, giving some details of the major subsystems. This work is composed of two parts. The first one describes the design methodology, solutions and techniques that we used to develop the PiCPoT satellite; it gives an overview of its operations, with some details of the major subsystems. Details on the specifications can also be found in (Del Corso et al., 2007; Passerone et al, 2008). The second part, indeed exploits the experience achieved during the PiCPoT development and describes a proposal for a low-cost modular architecture for satellite

A simple approach for describing metal-supported cyclohexaphenylene dehydrogenation: Hybrid classical/DFT metadynamics simulations

The mechanisms for the dehydrogenation reaction of cyclohexaphenylene at a copper surface are investigated with the help of density functional theory and metadynamics. Our results represent a showcase for an approach that describes the surface using many-body classical potentials and molecule-surface interactions with a van der Waals model. Starting from the experimental observation that dispersion-assisted mechanisms are at least as important as catalytic processes for the description of the reaction, we fully describe the former, we identify intermediate states and estimate the free energy barriers that characterize the reactio

Two-Stage Rotational Disordering of a Molecular Crystal Surface: C\u3csub\u3e60\u3c/sub\u3e

We propose a two-stage mechanism for the rotational surface disordering phase transition of a molecular crystal, as realized in C60 fullerite. Our study, based on Monte Carlo simulations, uncovers the existence of a new intermediate regime, between a low-temperature ordered (2×2) state, and a high-temperature (1×1) disordered phase. In the intermediate regime there is partial disorder, strongest for a subset of particularly frustrated surface molecules. These concepts and calculations provide a coherent understanding of experimental observations, with possible extension to other molecular crystal surfaces

String Method for the Study of Rare Events

We present a new and efficient method for computing the transition pathways, free energy barriers, and transition rates in complex systems with relatively smooth energy landscapes. The method proceeds by evolving strings, i.e. smooth curves with intrinsic parametrization whose dynamics takes them to the most probable transition path between two metastable regions in the configuration space. Free energy barriers and transition rates can then be determined by standard umbrella sampling technique around the string. Applications to Lennard-Jones cluster rearrangement and thermally induced switching of a magnetic film are presented.Comment: 4 pages, 4 figure

Two-Stage Rotational Disordering of a Molecular Crystal Surface: C60

We propose a two-stage mechanism for the rotational surface disordering phase transition of a molecular crystal, as realized in C$_{60}$ fullerite. Our study, based on Monte Carlo simulations, uncovers the existence of a new intermediate regime, between a low temperature ordered $(2 \times 2)$ state, and a high temperature $(1 \times 1)$ disordered phase. In the intermediate regime there is partial disorder, strongest for a subset of particularly frustrated surface molecules. These concepts and calculations provide a coherent understanding of experimental observations, with possible extension to other molecular crystal surfaces.Comment: 4 pages, 2 figure

Action-derived molecular dynamics in the study of rare events

We present a practical method to generate classical trajectories with fixed initial and final boundary conditions. Our method is based on the minimization of a suitably defined discretized action. The method finds its most natural application in the study of rare events. Its capabilities are illustrated by non-trivial examples. The algorithm lends itself to straightforward parallelization, and when combined with molecular dynamics (MD) it promises to offer a powerful tool for the study of chemical reactions.Comment: 7 Pages, 4 Figures (3 in color), submitted to Phys. Rev. Let

(Meta-)stable reconstructions of the diamond(111) surface: interplay between diamond- and graphite-like bonding

Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times1)$ Pandey reconstruction in agreement with \emph{ab-initio} calculations and predict the existence of new meta-stable states, very near in energy, with all surface atoms in three-fold graphite-like bonding. We believe that the long-standing debate on the structural and electronic properties of this surface could be solved by considering this type of carbon-specific configurations.Comment: 4 pages + 4 figures, Phys. Rev. B Rapid Comm., in press (15Apr00). For many additional details (animations, xyz files) see electronic supplement to this paper at http://www.sci.kun.nl/tvs/carbon/meta.htm

Variable Curvature Slab Molecular Dynamics as a Method to Determine Surface Stress

A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynamics (MD) formulation where (similar in spirit to constant-pressure MD) the curvature of the slab enters as an additional dynamical degree of freedom. The equations of motion of the atoms have been modified according to a variable metric, and an additional equation of motion for the curvature is introduced. We demonstrate the method to Au surfaces, both clean and covered with Pb adsorbates, using many-body glue potentials. Applications to stepped surfaces, deconstruction and other surface phenomena are under study.Comment: 16 pages, 8 figures, REVTeX, submitted to Physical Review