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  • 1
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    Atomistic modeling of epitaxial graphene on Ru(0001) and deposited ruthenium nanoparticles (2015)
    American Physical Society (APS)
    Details
    Publication Date: 2015-10-21
    Description: Author(s): G. D. Förster, F. Rabilloud, and F. Calvo A bond-order potential is presented for the Ru-C system, aiming to model epitaxial graphene on Ru(0001) and ruthenium nanoparticles on such substrates or on graphite. The model has been parametrized on electronic structure calculations and improved to account for long-range London dispersion forces … [Phys. Rev. B 92, 165425] Published Tue Oct 20, 2015
    Keywords: Surface physics, nanoscale physics, low-dimensional systems
    Print ISSN: 1098-0121
    Electronic ISSN: 1095-3795
    Topics: Physics
    Published by American Physical Society (APS)
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  • 2
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    Solvation of carbonaceous molecules by para-H2 and ortho-D2 clusters. II. Fullerenes (2016)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2016-08-27
    Description: The coating of various fullerenes by para -hydrogen and ortho -deuterium molecules has been computationally studied as a function of the solvent amount. Rotationally averaged interaction potentials for structureless hydrogen molecules are employed to model their interaction with neutral or charged carbonaceous dopants containing between 20 and 240 atoms, occasionally comparing different fullerenes having the same size but different shapes. The solvation energy and the size of the first solvation shell obtained from path-integral molecular dynamics simulations at 2 K show only minor influence on the dopant charge and on the possible deuteration of the solvent, although the shell size is largest for ortho -D 2 coating cationic fullerenes. Nontrivial finite size effects have been found with the shell size varying non-monotonically close to its completion limit. For fullerenes embedded in large hydrogen clusters, the shell size and solvation energy both follow linear scaling with the fullerene size. The shell sizes obtained for C 60 + and C 70 + are close to 49 and 51, respectively, and agree with mass spectrometry experiments.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 3
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    Solvation of carbonaceous molecules by para-H2 and ortho-D2 clusters. I. Polycyclic aromatic hydrocarbons (2016)
    American Institute of Physics (AIP)
    Details
    Publication Date: 2016-06-09
    Description: This work theoretically examines the progressive coating of planar polycyclic aromatic hydrocarbon (PAH) molecules ranging from benzene to circumcoronene (C 54 H 18 ) by para -hydrogen and ortho -deuterium. The coarse-grained Silvera-Goldman potential has been extended to model the interactions between hydrogen molecules and individual atoms of the PAH and parametrized against quantum chemical calculations for benzene-H 2 . Path-integral molecular dynamics simulations at 2 K were performed for increasingly large amounts of hydrogen coating the PAH up to the first solvation shell and beyond. From the simulations, various properties were determined such as the size of the first shell and its thickness as well as the solvation energy. The degree of delocalization was notably quantified from an energy landscape perspective, by monitoring the fluctuations among inherent structures sampled by the trajectories. Our results generally demonstrate a high degree of localization owing to relatively strong interactions between hydrogen and the PAH, and qualitatively minor isotopic effects. In the limit of large hydrogen amounts, the shell size and solvation energy both follow approximate linear relations with the numbers of carbon and hydrogen in the PAH.
    Print ISSN: 0021-9606
    Electronic ISSN: 1089-7690
    Topics: Chemistry and Pharmacology , Physics
    Published by American Institute of Physics (AIP)
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  • 4
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    Diagnosing a solar volumetric receiver combining NN-based modelling with online parameter identification and rule-based techniques (2015)
    Oxford University Press
    Details
    Publication Date: 2015-06-23
    Description: The lack of detectability when model-based techniques are applied to intelligent fault detection and isolation tasks, which mainly occur in most non-linear processes so far is an unresolved problem. Generally, all types of non-linear processes will also suffer from lack of detectability due to the inherent ambiguity in discerning faults in the process, sensors and/or actuators. The aim of this work is to develop and apply a strategy to detect and isolate process and/or sensor faults by combining a neural network-based functional approximation procedure associated with an online identification algorithm, both processed by recursive rule-based techniques using parity space approaches. A case study dealing with the supervision of a solar volumetric receiver was performed using the proposed intelligent techniques. The conducted study produced reliable and acceptable intelligent fault detection and isolation results on the basis of heuristic knowledge-based rules.
    Print ISSN: 1367-0751
    Electronic ISSN: 1368-9894
    Topics: Mathematics
    Published by Oxford University Press
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  • 5
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    Adsorption of metal nanoparticles on carbon substrates and epitaxial graphene: Assessing models for dispersion forces (2015)
    American Physical Society (APS)
    Details
    Publication Date: 2015-06-30
    Description: Author(s): G. D. Förster, F. Rabilloud, and F. Calvo Carbon substrates such as graphite or epitaxial graphene can be employed to support metal nanoparticles for applications in diverse areas of surface science. In this paper, we address the computational modeling of such systems by means of semiempirical potentials, and in particular the possible role… [Phys. Rev. B 91, 245433] Published Mon Jun 29, 2015
    Keywords: Surface physics, nanoscale physics, low-dimensional systems
    Print ISSN: 1098-0121
    Electronic ISSN: 1095-3795
    Topics: Physics
    Published by American Physical Society (APS)
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  • 6
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    Interplay between Raman shift and thermal expansion in graphene: Temperature-dependent measurements and analysis of substrate corrections (2015)
    American Physical Society (APS)
    Details
    Publication Date: 2015-02-25
    Description: Author(s): S. Linas, Y. Magnin, B. Poinsot, O. Boisron, G. D. Förster, V. Martinez, R. Fulcrand, F. Tournus, V. Dupuis, F. Rabilloud, L. Bardotti, Z. Han, D. Kalita, V. Bouchiat, and F. Calvo Measurements and calculations have shown significant disagreement regarding the sign and temperature variations of the thermal expansion coefficient (TEC) of graphene α(T). Here we report dedicated Raman scattering experiments conducted for graphene monolayers deposited on silicon nitride substrates... [Phys. Rev. B 91, 075426] Published Tue Feb 24, 2015
    Keywords: Surface physics, nanoscale physics, low-dimensional systems
    Print ISSN: 1098-0121
    Electronic ISSN: 1095-3795
    Topics: Physics
    Published by American Physical Society (APS)
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  • 7
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    Temperature- and field-induced structural transitions in magnetic colloidal clusters (2018)
    American Physical Society (APS)
    Details
    Publication Date: 2018-02-06
    Description: Author(s): J. Hernández-Rojas and F. Calvo Magnetic colloidal clusters can form chain, ring, and more compact structures depending on their size. In the present investigation we examine the combined effects of temperature and external magnetic field on these configurations by means of extensive Monte Carlo simulations and a dedicated analysi... [Phys. Rev. E 97, 022601] Published Mon Feb 05, 2018
    Keywords: Colloids, Complex Fluids, and Active Matter
    Print ISSN: 1539-3755
    Electronic ISSN: 1550-2376
    Topics: Physics
    Published by American Physical Society (APS)
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  • 8
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    Submersion of sodium impurities in finite cryogenic droplets: A path-integral molecular dynamics study for ^{4} He and para-H_{2} (2017)
    American Physical Society (APS)
    Details
    Publication Date: 2017-01-31
    Description: Author(s): F. Calvo The size-dependent submersion of sodium clusters into helium and para-hydrogen droplets has been computationally investigated using continuum models and path-integral molecular dynamics (PIMD) simulations. All-atom explicit potential energy surfaces combining a semiempirical many-body model for the … [Phys. Rev. B 95, 035429] Published Mon Jan 30, 2017
    Keywords: Surface physics, nanoscale physics, low-dimensional systems
    Print ISSN: 1098-0121
    Electronic ISSN: 1095-3795
    Topics: Physics
    Published by American Physical Society (APS)
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  • 9
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    The contribution of non-protected areas to the conservation of Eurasian Eagle-owls in Mediterranean ecosystems (2017)
    Wiley
    In: Ecosphere
    Details
    Publication Date: 2017-09-20
    Description: Land-use management, human impacts, and wildlife population processes taking place outside protected areas may affect the conservation of species within protected areas. While many studies have evaluated the effectiveness of protected areas for conserving biodiversity, the contribution of non-protected areas in this respect has seldom been assessed. Here, we assess the suitability of non-protected areas for a Eurasian Eagle-owl population using long-term monitoring data of 127 territories, together with survival and home range data from 30 radio-tracked individuals, in order to investigate whether the demographic parameters estimated and home range size differed inside and outside protected areas. The results showed that the number of breeding territories was higher inside the protected areas and that the average home range was significantly smaller for individuals nesting inside the protected areas. However, no significant differences in survival or in the breeding performance were observed between individuals nesting in territories inside and outside the protected areas. We conclude that although protected areas are effective for maintaining breeding populations of Eurasian Eagle-owls and their size can be considered sufficient to offer suitable protection of the foraging habitat, non-protected areas also deliver positive outcomes for these populations.
    Electronic ISSN: 2150-8925
    Topics: Energy, Environment Protection, Nuclear Power Engineering
    Published by Wiley on behalf of The Ecological Society of America (ESA).
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  • 10
    Electronic Resource
    Electronic Resource
    Chaos and dynamical coexistence in Lennard-Jones clusters (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 6861-6867 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The chaotic dynamics in Lennard-Jones microclusters is revisited for sizes ranging from 3 to 147 monomers. We calculate the largest Liapunov exponent λ in classical molecular dynamics simulations at several total energies, carefully looking at the convergence of λ. Contrary to previous results, no evidence for any distinct signature of the solid-liquid phase transition is found in the variations of λ versus E for clusters smaller than 38 atoms (except LJ3). Larger clusters with 38, 55 and 147 atoms undergo a clear but continuous increase of λ above the freezing energy. This increase occurs simultaneously with a drop in the kinetic temperature between the freezing and melting energies. Hence dynamical coexistence appears to smooth the strong variations of λ near melting. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476100
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