Modeling contact formation between atomic-sized gold tips via molecular dynamics

The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These instruments routinely measure the conductance across the nano-sized electrodes as they are brought into contact and separated, permitting conductance traces to be recorded that are plots of conductance versus the distance between the electrodes. One interesting feature of the conductance traces is that for some metals and geometric configurations a jump in the value of the conductance is observed right before contact between the electrodes, a phenomenon known as jump-to-contact. This paper considers, from a computational point of view, the dynamics of contact between two gold nano-electrodes. Repeated indentation of the two surfaces on each other is performed in two crystallographic orientations of face-centred cubic gold, namely (001) and (111). Ultimately, the intention is to identify the structures at the atomic level at the moment of first contact between the surfaces, since the value of the conductance is related to the minimum cross-section in the contact region. Conductance values obtained in this way are determined using first principles electronic transport calculations, with atomic configurations taken from the molecular dynamics simulations serving as input structures.Comment: 6 pages, 4 figures, conference submissio

The cosmic evolution of radio-AGN feedback to z=1

This paper presents the first measurement of the radio luminosity function of 'jet-mode' (radiatively-inefficient) radio-AGN out to z=1, in order to investigate the cosmic evolution of radio-AGN feedback. Eight radio source samples are combined to produce a catalogue of 211 radio-loud AGN with 0.5<z<1.0, which are spectroscopically classified into jet-mode and radiative-mode (radiatively-efficient) AGN classes. Comparing with large samples of local radio-AGN from the Sloan Digital Sky Survey, the cosmic evolution of the radio luminosity function of each radio-AGN class is independently derived. Radiative-mode radio-AGN show an order of magnitude increase in space density out to z~1 at all luminosities, consistent with these AGN being fuelled by cold gas. In contrast, the space density of jet-mode radio-AGN decreases with increasing redshift at low radio luminosities (L_1.4 < 1e24 W/Hz) but increases at higher radio luminosities. Simple models are developed to explain the observed evolution. In the best-fitting models, the characteristic space density of jet-mode AGN declines with redshift in accordance with the declining space density of massive quiescent galaxies, which fuel them via cooling of gas in their hot haloes. A time delay of 1.5-2 Gyr may be present between the quenching of star formation and the onset of jet-mode radio-AGN activity. The behaviour at higher radio luminosities can be explained either by an increasing characteristic luminosity of jet-mode radio-AGN activity with redshift (roughly as (1+z) cubed) or if the jet-mode radio-AGN population also includes some contribution of cold-gas-fuelled sources seen at a time when their accretion rate was low. Higher redshifts measurements would distinguish between these possibilities.Comment: Accepted for publication in MNRA

Modelling the inorganic nitrogen behaviour in a small Mediterranean forested catchment, Fuirosos (Catalonia)

The aim of this work was to couple a nitrogen (N) sub-model to already existent hydrological lumped (LU4-N) and semi-distributed (LU4-R-N and SD4-R-N) conceptual models, to improve our understanding of the factors and processes controlling nitrogen cycling and losses in Mediterranean catchments. The N model adopted provides a simplified conceptualization of the soil nitrogen cycle considering mineralization, nitrification, immobilization, denitrification, plant uptake, and ammonium adsorption/desorption. It also includes nitrification and denitrification in the shallow perched aquifer. We included a soil moisture threshold for all the considered soil biological processes. The results suggested that all the nitrogen processes were highly influenced by the rain episodes and that soil microbial processes occurred in pulses stimulated by soil moisture increasing after rain. Our simulation highlighted the riparian zone as a possible source of nitrate, especially after the summer drought period, but it can also act as an important sink of nitrate due to denitrification, in particular during the wettest period of the year. The riparian zone was a key element to simulate the catchment nitrate behaviour. The lumped LU4-N model (which does not include the riparian zone) could not be validated, while both the semi-distributed LU4-R-N and SD4-R-N model (which include the riparian zone) gave satisfactory results for the calibration process and acceptable results for the temporal validation process

Mechanical annealing of metallic electrodes at the atomic scale

The process of creating an atomically defined and robust metallic tip is described and quantified using measurements of contact conductance between gold electrodes and numerical simulations. Our experiments show how the same conductance behavior can be obtained for hundreds of cycles of formation and rupture of the nanocontact by limiting the indentation depth between the two electrodes up to a conductance value of approximately $5G_{0}$ in the case of gold. This phenomenon is rationalized using molecular dynamics simulations together with density functional theory transport calculations which show how, after repeated indentations (mechanical annealing), the two metallic electrodes are shaped into tips of reproducible structure. These results provide a crucial insight into fundamental aspects relevant to nano-tribology or scanning probe microscopies

Network-aware Evaluation Environment for Reputation Systems

Parties of reputation systems rate each other and use ratings to compute reputation scores that drive their interactions. When deciding which reputation model to deploy in a network environment, it is important to find the most suitable model and to determine its right initial configuration. This calls for an engineering approach for describing, implementing and evaluating reputation systems while taking into account specific aspects of both the reputation systems and the networked environment where they will run. We present a software tool (NEVER) for network-aware evaluation of reputation systems and their rapid prototyping through experiments performed according to user-specified parameters. To demonstrate effectiveness of NEVER, we analyse reputation models based on the beta distribution and the maximum likelihood estimation