Keeping Research Data Safe 2 (KRDS2)

Data has always been fundamental to many areas of research but in recent years it has become central to more disciplines and inter-disciplinary projects and grown substantially in scale and complexity. There is increasing awareness of its strategic importance as a resource in addressing modern global challenges and the possibilities being unlocked by rapid technological advances and their application in research (NAS2009). The first Keeping Research Data Safe study funded by JISC made a major contribution to understanding of long-term preservation costs for research data by developing a cost model and identifying cost variables for preserving research data in UK universities (Beagrie et al, 2008). The Keeping Research Data Safe 2 (KRDS2) project has built on this work.

Large Hadron Collider (LHC) large scale high volume data transport – end-to-end performance from the scientific application viewpoint

Presentation slides as part of the Janet network end-to-end performance initiative

Deepwater reef fishes and multibeam bathymetry of the Tortugas South Ecological Reserve, Florida Keys National Marine Sanctuary, Florida

The Tortugas South Ecological Reserve, located along the margin of the southwest Florida carbonate platform, is part of the largest no-take marine reserve in the U.S. Established in July 2001, the reserve is approximately 206 km2 in area, and ranges in depths from 30 m at Riley’s Hump to over 600 m at the southern edge of the reserve. Geological and biological information for the Tortugas South Reserve is lacking, and critical for management of the area. Bathymetric surveys were conducted with a Simrad EM 3000 multibeam echosounder at Riley’s Hump and Miller’s Ledge, located in the northern and central part of the reserve. Resulting data were used to produce basemaps to obtain geological ground truth and visual surveys of biological communities, including reef fishes. Visual surveys were conducted using SCUBA and the Phantom S2 Remotely Operated Vehicle (ROV) at Riley’s Hump. Visual surveys were conducted using the ROV and the Deepworker 2000 research submersible along Miller’s Ledge, within and outside of the reserve. A total of 108 fishes were recorded during SCUBA, ROV, and submersible observations. Replicate survey transects resulted in over 50 fishes documented at Miller’s Ledge, and eight of the top ten most abundant species were planktivores. Many species of groupers, including scamp (Mycteroperca phenax), red grouper (Epinephelus morio), snowy grouper (E. niveatus), speckled hind (E. drummondhayi), and Warsaw grouper (E. nigritus), are present in the sanctuary. Numerous aggregations of scamp and a bicolor phase of the Warsaw grouper were observed, indicating the importance of Miller’s Ledge as a potential spawning location for both commercially important and rare deep reef species, and as a potential source of larval recruits for the Florida Keys and other deep reef ecosystems of Florida

Integration of technologies for understanding the functional relationship between reef habitat and fish growth and production

Functional linkage between reef habitat quality and fish growth and production has remained elusive. Most current research is focused on correlative relationships between a general habitat type and presence/absence of a species, an index of species abundance, or species diversity. Such descriptive information largely ignores how reef attributes regulate reef fish abundance (density-dependent habitat selection), trophic interactions, and physiological performance (growth and condition). To determine the functional relationship between habitat quality, fish abundance, trophic interactions, and physiological performance, we are using an experimental reef system in the northeastern Gulf of Mexico where we apply advanced sensor and biochemical technologies. Our study site controls for reef attributes (size, cavity space, and reef mosaics) and focuses on the processes that regulate gag grouper (Mycteroperca microlepis) abundance, behavior and performance (growth and condition), and the availability of their pelagic prey. We combine mobile and fixed-active (fisheries) acoustics, passive acoustics, video cameras, and advanced biochemical techniques. Fisheries acoustics quantifies the abundance of pelagic prey fishes associated with the reefs and their behavior. Passive acoustics and video allow direct observation of gag and prey fish behavior and the acoustic environment, and provide a direct visual for the interpretation of fixed fisheries acoustics measurements. New application of biochemical techniques, such as Electron Transport System (ETS) assay, allow the in situ measurement of metabolic expenditure of gag and relates this back to reef attributes, gag behavior, and prey fish availability. Here, we provide an overview of our integrated technological approach for understanding and quantifying the functional relationship between reef habitat quality and one element of production – gag grouper growth on shallow coastal reefs.

Migrations of yellowfin tuna tagged off the southern coast of Mexico in 1960 and 1969

ENGLISH: The map method, the Jones method, the variance-covariance method, and the Skellam method were used to study the migrations of tagged yellowfin tuna released off the southern coast of Mexico in 1960 and 1969. The first three methods are all useful, and each presents information which is complementary to that presented by the others. The Skellam method, as used in this report, is less useful. The movements of the tagged fish released in 1960 appeared to have been strongly directed, but this was probably caused principally by the distribution of the fishing effort. The effort was much more widely distributed in 1970, and the movements of the fish released in 1969 appeared to have been much less directed. The correlation coefficients derived from the variance-covariance method showed that it was not random, however. The small fish released in the Acapulco and 10°N-100°W areas in 1969 migrated to the Manzanillo area near the beginning of February 1970. The medium and large fish released in the same areas in the same year tended to migrate to the southeast throughout the first half of 1970, however. SPANISH: El método de mapas, el de Jones, el de la variancia-covariancia y el de Skellam fueron empleados para estudiar las migraciones del atún aleta amarilla marcado y liberado frente a la costa meridional de México en 1960 y 1969. Los tres primeros métodos son todos útiles, y cada uno presenta información que complementa la presentada por los otros. El método de Skellam, conforme se usa en este informe, es menos útil. Parece que los desplazamientos de los peces marcados y liberados en 1960 hubieran sido fuertemente orientados, pero ésto probablemente fue causado principalmente por la distribución del esfuerzo de pesca. El esfuerzo se distribuyó más extensamente en 1970, y parece que los desplazamientos de los peces liberados en 1969 fueran menos orientados. Los coeficientes de correlación derivados del método variancia-covariancia indicaron, sin embargo, que no eran aleatorios. Los peces pequeños liberados en las áreas de Acapulco y los 10°N-100°W en 1969 migraron al área de Manzanillo a principios de febrero 1970. Los peces medianos y grandes liberados en las mismas áreas en el mismo año tuvieron, sin embargo, la tendencia a desplazarse al sudeste durante el primer semestre de 1970. (PDF contains 64 pages.)

The electric field of a weakly electric fish

Freshwater fish of the genus Apteronotus (family Gymnotidae) generate a weak, high frequency electric field (< 100 mV/cm, 0.5-10 kHz) which permeates their local environment. These nocturnal fish are acutely sensitive to perturbations in their electric field caused by other electric fish, and nearby objects whose impedance is different from the surrounding water. This thesis presents high temporal and spatial resolution maps of the electric potential and field on and near Apteronotus. The fish's electric field is a complicated and highly stable function of space and time. Its characteristics, such as spectral composition, timing, and rate of attenuation, are examined in terms of physical constraints, and their possible functional roles in electroreception.

Temporal jitter of the periodic field is less than 1 µsec. However, electrocyte activity is not globally synchronous along the fish 's electric organ. The propagation of electrocyte activation down the fish's body produces a rotation of the electric field vector in the caudal part of the fish. This may assist the fish in identifying nonsymmetrical objects, and could also confuse electrosensory predators that try to locate Apteronotus by following its fieldlines. The propagation also results in a complex spatiotemporal pattern of the EOD potential near the fish. Visualizing the potential on the same and different fish over timescales of several months suggests that it is stable and could serve as a unique signature for individual fish.

Measurements of the electric field were used to calculate the effects of simple objects on the fish's electric field. The shape of the perturbation or "electric image" on the fish's skin is relatively independent of a simple object's size, conductivity, and rostrocaudal location, and therefore could unambiguously determine object distance. The range of electrolocation may depend on both the size of objects and their rostrocaudal location. Only objects with very large dielectric constants cause appreciable phase shifts, and these are strongly dependent on the water conductivity.

A geometric analysis of convex demixing

Demixing is the task of identifying multiple signals given only their sum and prior information about their structures. Examples of demixing problems include (i) separating a signal that is sparse with respect to one basis from a signal that is sparse with respect to a second basis; (ii) decomposing an observed matrix into low-rank and sparse components; and (iii) identifying a binary codeword with impulsive corruptions. This thesis describes and analyzes a convex optimization framework for solving an array of demixing problems.

Our framework includes a random orientation model for the constituent signals that ensures the structures are incoherent. This work introduces a summary parameter, the statistical dimension, that reflects the intrinsic complexity of a signal. The main result indicates that the difficulty of demixing under this random model depends only on the total complexity of the constituent signals involved: demixing succeeds with high probability when the sum of the complexities is less than the ambient dimension; otherwise, it fails with high probability.

The fact that a phase transition between success and failure occurs in demixing is a consequence of a new inequality in conic integral geometry. Roughly speaking, this inequality asserts that a convex cone behaves like a subspace whose dimension is equal to the statistical dimension of the cone. When combined with a geometric optimality condition for demixing, this inequality provides precise quantitative information about the phase transition, including the location and width of the transition region.

Concerted action for successful coastal communities in Tanzania: Lessons from the Tanzania Coastal Management Partnership (TCMP) 2006-2009

The Tanzania Coastal Management Partnership (TCMP) works to implement the National Integrated Coastal Environmental Management Strategy (ICEMS) in Tanzania’s coastal landscapes and seascapes, funded in large measure by the U.S. Agency for International Development. The overarching goal of the Sustainable Coastal Communities and Ecosystems in Tanzania (SUCCESS Tanzania) initiative is to conserve coastal and marine biodiversity while improving the well being of coastal residents through implementation of the Tanzania ICEMS and related ICM policies and strategies. It does this by focusing on three key results: -Policies and Laws that Integrate Conservation and Development Applied -Participatory Landscape Scale Conservation Practiced -Conservation Enterprises Generate Increased and Equitable Benefits from Sustainable Use An additional result sought in the program is gender equity and HIV/AIDS preventive behaviors promoted through communicating HIV/AIDS, environment, and equity messages. (PDF contains 3 pages)

Marine spatial planning approaches at the state level: Similarities and differences between MSP efforts across the country

Competing uses, sensitive and valuable marine resources, and overlapping jurisdictions complicate management decision making in the marine environment. States are developing marine spatial planning capacity to help make better decisions, particularly as demand for ocean space and resources is growing because of emerging human uses (renewable energy, aquaculture) and traditional human uses (commercial fishing, commerce). This paper offers perspectives on marine spatial planning efforts being carried out in four states across the US, and demonstrates similarities and differences between them. The approach to marine spatial planning in each state is discussed with specific attention given to issues such as what is driving the effort, data availability, maturity of the effort, and level of resources devoted to it. Highlighting the similarities and differences illustrates state and region specific challenges and the approaches being used to meet them. (PDF contains 4 pages)

Plate tectonic constraints on flat subduction and paleomagnetic constraints on rifting

Plate tectonics shapes our dynamic planet through the creation and destruction of lithosphere. This work focuses on increasing our understanding of the processes at convergent and divergent boundaries through geologic and geophysical observations at modern plate boundaries. Recent work had shown that the subducting slab in central Mexico is most likely the flattest on Earth, yet there was no consensus about what caused it to originate. The first chapter of this thesis sets out to systematically test all previously proposed mechanisms for slab flattening on the Mexican case. What we have discovered is that there is only one model for which we can find no contradictory evidence. The lack of applicability of the standard mechanisms used to explain flat subduction in the Mexican example led us to question their applications globally. The second chapter expands the search for a cause of flat subduction, in both space and time. We focus on the historical record of flat slabs in South America and look for a correlation between the shallowing and steepening of slab segments with relation to the inferred thickness of the subducting oceanic crust. Using plate reconstructions and the assumption that a crustal anomaly formed on a spreading ridge will produce two conjugate features, we recreate the history of subduction along the South American margin and find that there is no correlation between the subduction of a bathymetric highs and shallow subduction. These studies have proven that a subducting crustal anomaly is neither a sufficient or necessary condition of flat slab subduction. The final chapter in this thesis looks at the divergent plate boundary in the Gulf of California. Through geologic reconnaissance mapping and an intensive paleomagnetic sampling campaign, we try to constrain the location and orientation of a widespread volcanic marker unit, the Tuff of San Felipe. Although the resolution of the applied magnetic susceptibility technique proved inadequate to contain the direction of the pyroclastic flow with high precision, we have been able to detect the tectonic rotation of coherent blocks as well as rotation within blocks.

Studies of molecular bonding, interactions and decomposition reactions on the (001) surface of ruthenium

The interactions of N₂, formic acid and acetone on the Ru(001) surface are studied using thermal desorption mass spectrometry (TDMS), electron energy loss spectroscopy (EELS), and computer modeling.

Low energy electron diffraction (LEED), EELS and TDMS were used to study chemisorption of N₂ on Ru(001). Adsorption at 75 K produces two desorption states. Adsorption at 95 K fills only the higher energy desorption state and produces a (√3 x √3)R30° LEED pattern. EEL spectra indicate both desorption states are populated by N₂ molecules bonded "on-top" of Ru atoms.

Monte Carlo simulation results are presented on Ru(001) using a kinetic lattice gas model with precursor mediated adsorption, desorption and migration. The model gives good agreement with experimental data. The island growth rate was computed using the same model and is well fit by R(t)^m - R(t₀)^m = At, with m approximately 8. The island size was determined from the width of the superlattice diffraction feature.

The techniques, algorithms and computer programs used for simulations are documented. Coordinate schemes for indexing sites on a 2-D hexagonal lattice, programs for simulation of adsorption and desorption, techniques for analysis of ordering, and computer graphics routines are discussed.

The adsorption of formic acid on Ru(001) has been studied by EELS and TDMS. Large exposures produce a molecular multilayer species. A monodentate formate, bidentate formate, and a hydroxyl species are stable intermediates in formic acid decomposition. The monodentate formate species is converted to the bidentate species by heating. Formic acid decomposition products are CO₂, CO, H₂, H₂O and oxygen adatoms. The ratio of desorbed CO with respect to CO₂ increases both with slower heating rates and with lower coverages.

The existence of two different forms of adsorbed acetone, side-on, bonded through the oxygen and acyl carbon, and end-on, bonded through the oxygen, have been verified by EELS. On Pt(111), only the end-on species is observed. On dean Ru(001) and p(2 x 2)O precovered Ru(001), both forms coexist. The side-on species is dominant on clean Ru(001), while O stabilizes the end-on form. The end-on form desorbs molecularly. Bonding geometry stability is explained by surface Lewis acidity and by comparison to organometallic coordination complexes.

Design and analysis of nucleic acid reaction pathways

Nucleic acids are a useful substrate for engineering at the molecular level. Designing the detailed energetics and kinetics of interactions between nucleic acid strands remains a challenge. Building on previous algorithms to characterize the ensemble of dilute solutions of nucleic acids, we present a design algorithm that allows optimization of structural features and binding energetics of a test tube of interacting nucleic acid strands. We extend this formulation to handle multiple thermodynamic states and combinatorial constraints to allow optimization of pathways of interacting nucleic acids. In both design strategies, low-cost estimates to thermodynamic properties are calculated using hierarchical ensemble decomposition and test tube ensemble focusing. These algorithms are tested on randomized test sets and on example pathways drawn from the molecular programming literature. To analyze the kinetic properties of designed sequences, we describe algorithms to identify dominant species and kinetic rates using coarse-graining at the scale of a small box containing several strands or a large box containing a dilute solution of strands.

Towards a Comprehensive Approach to Quantifying and Mapping Ecosystem Services Flows

25 p.

Advanced density functional theory methods for materials science

In this work we chiefly deal with two broad classes of problems in computational materials science, determining the doping mechanism in a semiconductor and developing an extreme condition equation of state. While solving certain aspects of these questions is well-trodden ground, both require extending the reach of existing methods to fully answer them. Here we choose to build upon the framework of density functional theory (DFT) which provides an efficient means to investigate a system from a quantum mechanics description.

Zinc Phosphide (Zn₃P₂) could be the basis for cheap and highly efficient solar cells. Its use in this regard is limited by the difficulty in n-type doping the material. In an effort to understand the mechanism behind this, the energetics and electronic structure of intrinsic point defects in zinc phosphide are studied using generalized Kohn-Sham theory and utilizing the Heyd, Scuseria, and Ernzerhof (HSE) hybrid functional for exchange and correlation. Novel 'perturbation extrapolation' is utilized to extend the use of the computationally expensive HSE functional to this large-scale defect system. According to calculations, the formation energy of charged phosphorus interstitial defects are very low in n-type Zn₃P₂ and act as 'electron sinks', nullifying the desired doping and lowering the fermi-level back towards the p-type regime. Going forward, this insight provides clues to fabricating useful zinc phosphide based devices. In addition, the methodology developed for this work can be applied to further doping studies in other systems.

Accurate determination of high pressure and temperature equations of state is fundamental in a variety of fields. However, it is often very difficult to cover a wide range of temperatures and pressures in an laboratory setting. Here we develop methods to determine a multi-phase equation of state for Ta through computation. The typical means of investigating thermodynamic properties is via ’classical’ molecular dynamics where the atomic motion is calculated from Newtonian mechanics with the electronic effects abstracted away into an interatomic potential function. For our purposes, a ’first principles’ approach such as DFT is useful as a classical potential is typically valid for only a portion of the phase diagram (i.e. whatever part it has been fit to). Furthermore, for extremes of temperature and pressure quantum effects become critical to accurately capture an equation of state and are very hard to capture in even complex model potentials. This requires extending the inherently zero temperature DFT to predict the finite temperature response of the system. Statistical modelling and thermodynamic integration is used to extend our results over all phases, as well as phase-coexistence regions which are at the limits of typical DFT validity. We deliver the most comprehensive and accurate equation of state that has been done for Ta. This work also lends insights that can be applied to further equation of state work in many other materials.