Ab initio Molecular Dynamical Investigation of the Finite Temperature Behavior of the Tetrahedral Au19_{19} and Au20_{20} Clusters

Density functional molecular dynamics simulations have been carried out to understand the finite temperature behavior of Au$_{19}$ and Au$_{20}$ clusters. Au$_{20}$ has been reported to be a unique molecule having tetrahedral geometry, a large HOMO-LUMO energy gap and an atomic packing similar to that of the bulk gold (J. Li et al., Science, {\bf 299} 864, 2003). Our results show that the geometry of Au$_{19}$ is exactly identical to that of Au$_{20}$ with one missing corner atom (called as vacancy). Surprisingly, our calculated heat capacities for this nearly identical pair of gold cluster exhibit dramatic differences. Au$_{20}$ undergoes a clear and distinct solid like to liquid like transition with a sharp peak in the heat capacity curve around 770 K. On the other hand, Au$_{19}$ has a broad and flat heat capacity curve with continuous melting transition. This continuous melting transition turns out to be a consequence of a process involving series of atomic rearrangements along the surface to fill in the missing corner atom. This results in a restricted diffusive motion of atoms along the surface of Au$_{19}$ between 650 K to 900 K during which the shape of the ground state geometry is retained. In contrast, the tetrahedral structure of Au$_{20}$ is destroyed around 800 K, and the cluster is clearly in a liquid like state above 1000 K. Thus, this work clearly demonstrates that (i) the gold clusters exhibit size sensitive variations in the heat capacity curves and (ii) the broad and continuous melting transition in a cluster, a feature which has so far been attributed to the disorder or absence of symmetry in the system, can also be a consequence of a defect (absence of a cap atom) in the structure.Comment: 7 figure

Stability of the tetrahedral motif for small gold clusters in the size range 16-24 atoms

A 20-atom tetrahedral cluster of gold atoms is known to be anomalously stable, relative to more disordered structures. Here, we systematically investigate the nature of this stability and the extent to which it also applies to clusters derived from the tetrahedron by adding or removing Au atoms. © 2007 Elsevier B.V. All rights reserved

The electronic structure of Be and BeO: Benchmark EMS measurements and LCAO calculations

The electronic band structures of Be and BeO have been measured by transmission electron momentum spectroscopy (EMS). The low atomic number of beryllium and the use of ultrathin solid films in these experiments reduce the probability of electron multiple scattering within the sample, resulting in very clean 'benchmark' measurements for the EMS technique. Experimental data are compared to tight-binding (LCAO) electronic structure calculations using Hartree-Fock, and local density (LDA-VWN), gradient corrected (PBE) and hybrid (PBE0) density functional theory. Overall, DFT calculations reproduce the EMS data for metallic Be reasonably well. PBE predictions for the valence bandwidth of Be are in excellent agreement with EMS data, provided the calculations employ a large basis set augmented with diffuse functions. For BeO, PBE calculations using a moderately sized basis set are in reasonable agreement with experiment, slightly underestimating the valence bandgap and overestimating the O(2s) and O(2p) bandwidths. The calculations also underestimate the EMS intensity of the O(2p) band around the Γ-point. Simulation of the effects of multiple scattering in the calculated oxide bandstructures do not explain these systematic differences. Crown Copyright © 2002 Published by Elsevier Science Ltd. All rights reserved

RailwayDB: adaptive storage of interaction graphs

We are living in an ever more connected world, where data recording the interactions between people, software systems, and the physical world is becoming increasingly prevalent. These data often take the form of a temporally evolving graph, where entities are the vertices and the interactions between them are the edges. We call such graphs interaction graphs. Various domains, including telecommunications, transportation, and social media, depend on analytics performed on interaction graphs. The ability to efficiently support historical analysis over interaction graphs requires effective solutions for the problem of data layout on disk. This paper presents an adaptive disk layout called the railway layout for optimizing disk block storage for interaction graphs. The key idea is to divide blocks into one or more sub-blocks. Each sub-block contains the entire graph structure, but only a subset of the attributes. This improves query I/O, at the cost of increased storage overhead. We introduce optimal integer linear program (ILP) formulations for partitioning disk blocks into sub-blocks with overlapping and nonoverlapping attributes. Additionally, we present greedy heuristics that can scale better compared to the ILP alternatives, yet achieve close to optimal query I/O. We provide an implementation of the railway layout as part of RailwayDB—an open-source graph database we have developed. To demonstrate the benefits of the railway layout, we provide an extensive experimental evaluation, including model-based as well as empirical results comparing our approach to baseline alternatives. © 2015, Springer-Verlag Berlin Heidelberg

River: an intermediate language for stream processing

Summary This paper presents both a calculus for stream processing, named Brooklet, and its realization as an intermediate language, named River. Because River is based on Brooklet, it has a formal semantics that enables reasoning about the correctness of source translations and optimizations. River builds on Brooklet by addressing the real-world details that the calculus elides. We evaluated our system by implementing front-ends for three streaming languages, and three important optimizations, and a back-end for the System S distributed streaming runtime. Overall, we significantly lower the barrier to entry for new stream-processing languages and thus grow the ecosystem of this crucial style of programming. Copyright © 2015 John Wiley & Sons, Ltd

From a calculus to an execution environment for stream processing

At one level, this paper is about River, a virtual execution environment for stream processing. Stream processing is a paradigm well-suited for many modern data processing systems that ingest high-volume data streams from the real world, such as audio/video streaming, high-frequency trading, and security monitoring. One attractive property of stream processing is that it lends itself to parallelization on multicores, and even to distribution on clusters when extreme scale is required. Stream processing has been co-evolved by several communities, leading to diverse languages with similar core concepts. Providing a common execution environment reduces language development effort and increases portability. We designed River as a practical realization of Brooklet, a calculus for stream processing. So at another level, this paper is about a journey from theory (the calculus) to practice (the execution environment). The challenge is that, by definition, a calculus abstracts away all but the most central concepts. Hence, there are several research questions in concretizing the missing parts, not to mention a significant engineering effort in implementing them. But the effort is well worth it, because using a calculus as a foundation yields clear semantics and proven correctness results. Copyright © 2012 ACM

Effectiveness of climate information services: an evaluation of the accuracy and socio-economic benefits for smallholder farmers in Niger and Mali

Climate information services are foundational means of building the farmer’s resilience. However, studies are scarce about the accuracy of climate information services in dryland regions such as the West Africa Sahel, like in Mali and Niger. Thus, this study examined the accuracy of climate forecasts and their socio-economic benefits in these two countries. For rainfall forecasts and alerts, we collected the 2022 data from the ‘SMS Sandji’ platform in Mali (Nara) and the national meteorological agency alert database in Niger (Zinder). The socio-economic benefits of climate information were determined using a sample of 900 individuals in Niger and 227 in Mali. The results indicate that both seasonal and daily climate forecasts have high to moderate accuracy from 0.7 to 0.58 for CSI and 0.11 to 0.43 for BS index in Niger, and 0.94 to 0.91 for CSI, and 0.06 to 0.25 for BS in Mali. The results of field survey show that, in general, 87 to 100% of the respondents in Niger and 100% in Mali received the seasonal forecasts. ANOVA also reveals with high significance (p value = 0.0001) that the utilization of climate information plays a crucial role in improving farmers’ average financial incomes with FCFA 24,943 per hectare at season onset to FCFA 15,355 per hectare during the cropping season, and FCFA 6204 per hectare at the end of the season, and time-saving of 36 h per hectare to 8 h per hectare, depending on the period when the information was used. Globally, this work underscores the importance of climate information services and highlights their positive socio-economic impacts to the livelihood of farmers

A catalog of stream processing optimizations

Various research communities have independently arrived at stream processing as a programming model for efficient and parallel computing. These communities include digital signal processing, databases, operating systems, and complex event processing. Since each community faces applications with challenging performance requirements, each of them has developed some of the same optimizations, but often with conflicting terminology and unstated assumptions. This article presents a survey of optimizations for stream processing. It is aimed both at users who need to understand and guide the system's optimizer and at implementers who need to make engineering tradeoffs. To consolidate terminology, this article is organized as a catalog, in a style similar to catalogs of design patterns or refactorings. To make assumptions explicit and help understand tradeoffs, each optimization is presented with its safety constraints (when does it preserve correctness?) and a profitability experiment (when does it improve performance?). We hope that this survey will help future streaming system builders to stand on the shoulders of giants from not just their own community. © 2014 ACM

High Levels of Genetic Divergence Detected in Sacramento Perch Suggests Two Divergent Translocation Sources

Translocation has been used to conserve imperiled fishes and create new fisheries. One species for which translocation has played a significant role is the Sacramento Perch Archoplites interruptus. Extirpated from its native range, the Sacramento Perch has been introduced throughout California and Nevada through multiple translocation events, though historical records are incomplete. Recent assessments of eight previously uncharacterized Sacramento Perch populations have prompted reevaluation of range-wide population structure to inform a genetic management plan for long-term resiliency of this species. We examined Sacramento Perch genetic diversity and population structure across the current range of the species using 12 microsatellite markers. We analyzed samples from the eight uncharacterized populations and seven populations previously studied by Schwartz and May (2008). Bayesian clustering supported two distinct clusters of Sacramento Perch herein designated as A and B. Within these two clusters we detected hierarchical substructure, likely due to genetic drift after population founding. Genetic differentiation among populations within the same cluster was relatively low (FST = 0.023–0.176), while differentiation among populations from different clusters was higher (FST = 0.190–0.320). The existence of two strongly divergent genetic clusters in Sacramento Perch suggests two distinct translocation sources, and we recommend that these clusters be treated as genetic management units (GMUs). The B GMU populations had fairly low levels of genetic diversity relative to the A GMU populations. All populations showed evidence of past bottlenecks, and most had effective population sizes placing them at risk for inbreeding depression. Human-facilitated gene flow is recommended to prevent further genetic diversity loss. Due to uncertainty surrounding Sacramento Perch translocation history and strong levels of divergence between the two GMUs, translocations should be facilitated only between populations within the same GMU

Assessment of health claims in the field of bone: a view of the Group for the Respect of Ethics and Excellence in Science (GREES)

Health claims for food products in Europe are permitted if the nutrient has been shown to have a beneficial nutritional or physiological effect. This paper defines health claims related to bone health and provides guidelines for the design and the methodology of clinical studies to support claims