372 research outputs found
Molecular dynamics study of the thermopower of Ag, Au, and Pt nanocontacts
Using molecular dynamics simulations of many junction stretching processes we
analyze the thermopower of silver (Ag), gold (Au), and platinum (Pt) atomic
contacts. In all cases we observe that the thermopower vanishes on average
within the standard deviation and that its fluctuations increase for decreasing
minimum cross-section of the junctions. However, we find a suppression of the
fluctuations of the thermopower for the s-valent metals Ag and Au, when the
conductance originates from a single, perfectly transmitting channel. Essential
features of the experimental results for Au, Ag, and copper (Cu) of Ludoph and
van Ruitenbeek [Phys. Rev. B 59, 12290 (1999)], as yet unaddressed by atomistic
studies, can hence be explained by considering the atomic and electronic
structure at the disordered narrowest constriction of the contacts. For the
multivalent metal Pt our calculations predict the fluctuations of the
thermopower to be larger by one order of magnitude as compared to Ag and Au,
and suppressions of the fluctuations as a function of the conductance are
absent.Comment: 13 pages, 10 figure
Ab-initio study of the thermopower of biphenyl-based single-molecule junctions
Employing ab-initio electronic structure calculations combined with the
non-equilibrium Green's function technique, we study the dependence of the
thermopower Q on the conformation in biphenyl-based single-molecule junctions.
For the series of experimentally available biphenyl molecules, alkyl side
chains allow us to gradually adjust the torsion angle \phi\ between the two
phenyl rings from 0 to 90{\deg} and to control in this way the degree of
\pi-electron conjugation. Studying different anchoring groups and binding
positions, our theory predicts that the absolute values of the thermopower
decrease slightly towards larger torsion angles, following an a+b*cos^{2}\phi\
dependence. The anchoring group determines the sign of Q and a,b,
simultaneously. Sulfur and amine groups give rise to Q,a,b>0, while for cyano
Q,a,b<0. The different binding positions can lead to substantial variations of
the thermopower mostly due to changes in the alignment of the frontier
molecular orbital levels and the Fermi energy. We explain our ab-initio results
in terms of a \pi-orbital tight-binding model and a minimal two-level model,
which describes the pair of hybridizing frontier orbital states on the two
phenyl rings. The variations of the thermopower with \phi\ seem to be within
experimental resolution.Comment: 8 pages, 4 figues, 3 table
Identification of the current path for a conductive molecular wire on a tripodal platform
We present the chemical synthesis as well as charge transport measurements and calculations for a new tripodal platform based on a rigid 9,9′-spirobifluorene equipped with a phenylene-ethynylene wire. The transport experiments are performed with the help of the low-temperature mechanically controlled break junction technique with gold electrodes. By combining experimental and theoretical investigations of elastic and inelastic charge transport, we show that the current proceeds through the designated molecular wire and identify a binding geometry that is compatible with the experimental observations. The conductive molecular wire on the platform features a well-defined and relatively high conductance of the order of 10 −3 G 0 despite the length of the current path of more than 1.7 nm, demonstrating that this platform is suitable to incorporate functional units like molecular switches or sensors
Understanding the Electronic Transport Through Single Noble Gas Atoms
We present a theoretical study of the conductance of atomic junctions
comprising single noble gas atoms (He, Ne, Ar, Kr, and Xe) coupled to gold
electrodes. The aim is to elucidate how the presence of noble gas atoms affects
the electronic transport through metallic atomic-size contacts. Our analysis,
based on density functional theory and including van der Waals interactions,
shows that for the lightest elements (He and Ne) no significant current flows
through the noble gas atoms and their effect is to reduce the conductance of
the junctions by screening the interaction between the gold electrodes. This
explains the observations reported in metallic atomic-size contacts with
adsorbed He atoms. Conversely, the heaviest atoms (Kr and Xe) increase the
conductance due to the additional current path provided by their valence p
states.Comment: 3 figure
Clinical Data Reuse or Secondary Use: Current Status and Potential Future Progress
Objective: To perform a review of recent research in clinical data reuse or secondary use, and envision future advances in this field. Methods: The review is based on a large literature search in MEDLINE (through PubMed), conference proceedings, and the ACM Digital Library, focusing only on research published between 2005 and early 2016. Each selected publication was reviewed by the authors, and a structured analysis and summarization of its content was developed. Results: The initial search produced 359 publications, reduced after a manual examination of abstracts and full publications. The following aspects of clinical data reuse are discussed: motivations and challenges, privacy and ethical concerns, data integration and interoperability, data models and terminologies, unstructured data reuse, structured data mining, clinical practice and research integration, and examples of clinical data reuse (quality measurement and learning healthcare systems). Conclusion: Reuse of clinical data is a fast-growing field recognized as essential to realize the potentials for high quality healthcare, improved healthcare management, reduced healthcare costs, population health management, and effective clinical research
Team-level programming of drone sensor networks
Autonomous drones are a powerful new breed of mobile sensing platform that can greatly extend the capabilities of traditional sensing systems. Unfortunately, it is still non-trivial to coordinate multiple drones to perform a task collaboratively. We present a novel programming model called team-level programming that can express collaborative sensing tasks without exposing the complexity of managing multiple drones, such as concurrent programming, parallel execution, scaling, and failure recovering. We create the Voltron programming system to explore the concept of team-level programming in active sensing applications. Voltron offers programming constructs to create the illusion of a simple sequential execution model while still maximizing opportunities to dynamically re-task the drones as needed. We implement Voltron by targeting a popular aerial drone platform, and evaluate the resulting system using a combination of real deployments, user studies, and emulation. Our results indicate that Voltron enables simpler code and produces marginal overhead in terms of CPU, memory, and network utilization. In addition, it greatly facilitates implementing correct and complete collaborative drone applications, compared to existing drone programming systems
Pathophysiology of ageing, longevity and age related diseases
On April 18, 2007 an international meeting on Pathophysiology of Ageing, Longevity and Age-Related Diseases was held in Palermo, Italy. Several interesting topics on Cancer, Immunosenescence, Age-related inflammatory diseases and longevity were discussed. In this report we summarize the most important issues. However, ageing must be considered an unavoidable end point of the life history of each individual, nevertheless the increasing knowledge on ageing mechanisms, allows envisaging many different strategies to cope with, and delay it. So, a better understanding of pathophysiology of ageing and age-related disease is essential for giving everybody a reasonable chance for living a long and enjoyable final part of the life
Cluster-based density-functional approach to quantum transport through molecular and atomic contacts
We present a cluster-based density-functional approach to model charge
transport through molecular and atomic contacts. The electronic structure of
the contacts is determined in the framework of density functional theory, and
the parameters needed to describe transport are extracted from finite clusters.
A similar procedure, restricted to nearest-neighbor interactions in the
electrodes, has been presented by Damle et al. [Chem. Phys. 281, 171 (2002)].
Here, we show how to systematically improve the description of the electrodes
by extracting bulk parameters from sufficiently large metal clusters. In this
way we avoid problems arising from the use of nonorthogonal basis functions.
For demonstration we apply our method to electron transport through Au contacts
with various atomic-chain configurations and to a single-atom contact of Al.Comment: 18 pages, 13 figure
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