Quantitative analysis of imprint shape and its relation to mechanical properties measured by microindentation in bone

Microindentation in bone is a micromechanical testing technique routinely used to extract material properties related to bone quality. As the analysis of microindentation data is based on assumptions about the contact between sample and surface, the aim of this study was to quantify the topological variability of indentations in bone and examine its relationship with mechanical properties. Indentations were performed in dry human and ovine bone in axial and transverse directions and their topology was measured by atomic force microscopy. Statistical shape modeling of the residual imprint allowed to define a mean shape and to describe the variability in terms of 21 principal components related to imprint depth, surface curvature and roughness. The indentation profile of bone was found to be highly consistent and free of any pile up while differing mostly by depth between species and direction. A few of the topological parameters, in particular depth, showed significant but rather weak and inconsistent correlations to variations in mechanical properties. The mechanical response of bone as well as the residual imprint shape was highly consistent within each category. We could thus verify that bone is rather homogeneous in its micromechanical properties and that indentation results are not strongly influenced by small deviations from an ideally flat surface.

A Parallel Solver for the Time-Periodic Navier–Stokes Equations

We investigate parallel algorithms for the solution of the Navier–Stokes equations in space-time. For periodic solutions, the discretized problem can be written as a large non-linear system of equations. This system of equations is solved by a Newton iteration. The Newton correction is computed using a preconditioned GMRES solver. The parallel performance of the algorithm is illustrated.

From supramolecular sheets to fibers and back: establishing the critical parameters that govern the morphology of pyrene-based self-assembled materials

The precise arraying of functional entities in morphologically well-defined shapes remains one of the key challenges in the processing of organic molecules1. Among various π-conjugated species, pyrene exhibits a set of unique properties, which make it an attractive compound for the utilization in materials science2. In this contribution we report on properties of self-assembled structures prepared from amphiphilic pyrene trimers (Py3) consisting of phosphodiester-linked pyrenes. Depending on the geometry of a pyrene core substitution (1.6-, 1.8-, or 2.7- type, see Scheme), the thermally-controlled self-assembly allows the preparation of supramolecular architectures of different morphologies in a bottom-up approach: two-dimensional (2D) nanosheets3 are formed in case of 1.6- and 2.7-substitution4 whereas one-dimensional (1D) fibers are built from 1.8- substituted isomers. The morphologies of the assemblies are established by AFM and TEM, and the results are further correlated with spectroscopic and scattering data. Two-dimensional assemblies consist of an inner layer of hydrophobic pyrenes, sandwiched between a net of phosphates. Due to the repulsion of the negative charges, the 2D assemblies exist mostly as free-standing sheets. An internal alignment of pyrenes leads to strong exciton coupling with an unprecedented observation (simultaneous development of J- and H-bands from two different electronic transitions). Despite the similarity in spectroscopic properties, the structural parameters of the 2D aggregates drastically depend on the preparation procedure. Under certain conditions extra-large sheets (thickness of 2 nm, aspect ratio area/thickness ~107) in aqueous solution are formed4B. Finally, one-dimensional assemblies are formed as micrometer-long and nanometer-thick fibers. Both, planar and linear structures are intriguing objects for the creation of conductive nanowires that may find interest for applications in supramolecular electronics.

From supramolecular sheets to fibers and back: establishing the critical parameters that govern the morphology of pyrene-based self-assembled materials

The precise arraying of functional entities in morphologically well-defined shapes remains one of the key challenges in the processing of organic molecules1. Among various π-conjugated species, pyrene exhibits a set of unique properties, which make it an attractive compound for the utilization in materials science2. In this contribution we report on properties of self-assembled structures prepared from amphiphilic pyrene trimers (Py3) consisting of phosphodiester-linked pyrenes. Depending on the geometry of a pyrene core substitution (1.6-, 1.8-, or 2.7- type, see Scheme), the thermally-controlled self-assembly allows the preparation of supramolecular architectures of different morphologies in a bottom-up approach: two-dimensional (2D) nanosheets3 are formed in case of 1.6- and 2.7-substitution4 whereas one-dimensional (1D) fibers are built from 1.8- substituted isomers. The morphologies of the assemblies are established by AFM and TEM, and the results are further correlated with spectroscopic and scattering data. Two-dimensional assemblies consist of an inner layer of hydrophobic pyrenes, sandwiched between a net of phosphates. Due to the repulsion of the negative charges, the 2D assemblies exist mostly as free-standing sheets. An internal alignment of pyrenes leads to strong exciton coupling with an unprecedented observation (simultaneous development of J- and H-bands from two different electronic transitions). Despite the similarity in spectroscopic properties, the structural parameters of the 2D aggregates drastically depend on the preparation procedure. Under certain conditions extra-large sheets (thickness of 2 nm, aspect ratio area/thickness ~107) in aqueous solution are formed4B. Finally, one-dimensional assemblies are formed as micrometer-long and nanometer-thick fibers. Both, planar and linear structures are intriguing objects for the creation of conductive nanowires that may find interest for applications in supramolecular electronics.

Regularity conditions in the realisability problem in applications to point processes and random closed sets

We study existence of random elements with partially specified distributions. The technique relies on the existence of a positive ex-tension for linear functionals accompanied by additional conditions that ensure the regularity of the extension needed for interpreting it as a probability measure. It is shown in which case the extens ion can be chosen to possess some invariance properties. The results are applied to the existence of point processes with given correlation measure and random closed sets with given two-point covering function or contact distribution function. It is shown that the regularity condition can be efficiently checked in many cases in order to ensure that the obtained point processes are indeed locally finite and random sets have closed realisations.

A proposed framework to operationalize ESS for the mitigation of soil threats

Despite various research activities in the last decades across the world, many challenges remain to integrate the concept of ecosystem services (ESS) in decision-making, and a coherent approach to assess and value ESS is still lacking. There are a lot of different – often context-specific – ESS frameworks with their own definitions and understanding of terms. Based on a thorough review, the EU FP7 project RECARE (www.recare-project.eu) suggests an adapted framework for ecosystem services related to soils that can be used for practical application in preventing and remediating degradation of soils in Europe. This lays the foundation for the development and selection of appropriate methods to measure, evaluate, communicate and negotiate the services we obtain from soils with stakeholders in order to improve land management. Similar to many ESS frameworks, the RECARE framework distinguishes between an ecosystem and human well-being part. As the RECARE project is focused on soil threats, this is the starting point on the ecosystem part of the framework. Soil threats affect natural capital, such as soil, water, vegetation, air and animals, and are in turn influenced by those. Within the natural capital, the RECARE framework focuses especially on soil and its properties, classified in inherent and manageable properties. The natural capital then enables and underpins soil processes, while at the same time being affected by those. Soil processes, finally, are the ecosystem’s capacity to provide services, thus they support the provision of soil functions and ESS. ESS may be utilized to produce benefits for individuals and human society. Those benefits are explicitly or implicitly valued by individuals and human society. The values placed on those benefits influence policy and decision-making and thus lead to a societal response. Individual (e.g. farmers’) and societal decision making and policy determine land management and other (human) driving forces, which in turn affect soil threats and natural capital. In order to improve ESS with Sustainable Land Management (SLM) – i.e. measures aimed to prevent or remediate soil threats, the services identified in the framework need to be “manageable” (modifiable) for the stakeholders. To this end, effects of soil threats and prevention / remediation measures are captured by key soil properties as well as through bio-physical (e.g. reduced soil loss), socio-economic (e.g. reduced workload) and socio-cultural (e.g. aesthetics) impact indicators. In order to use such indicators in RECARE, it should be possible to associate the changes in soil processes to impacts of prevention / remediation measures (SLM). This requires the indicators to be sensitive enough to small changes, but still sufficiently robust to provide evidence of the change and attribute it to SLM.

Treatment planning aspects and Monte Carlo methods in proton therapy

Over the last years, the interest in proton radiotherapy is rapidly increasing. Protons provide superior physical properties compared with conventional radiotherapy using photons. These properties result in depth dose curves with a large dose peak at the end of the proton track and the finite proton range allows sparing the distally located healthy tissue. These properties offer an increased flexibility in proton radiotherapy, but also increase the demand in accurate dose estimations. To carry out accurate dose calculations, first an accurate and detailed characterization of the physical proton beam exiting the treatment head is necessary for both currently available delivery techniques: scattered and scanned proton beams. Since Monte Carlo (MC) methods follow the particle track simulating the interactions from first principles, this technique is perfectly suited to accurately model the treatment head. Nevertheless, careful validation of these MC models is necessary. While for the dose estimation pencil beam algorithms provide the advantage of fast computations, they are limited in accuracy. In contrast, MC dose calculation algorithms overcome these limitations and due to recent improvements in efficiency, these algorithms are expected to improve the accuracy of the calculated dose distributions and to be introduced in clinical routine in the near future.

False normal Lung Clearance Index in infants with cystic fibrosis due to software algorithms.

BACKGROUND Lung clearance index (LCI), a marker of ventilation inhomogeneity, is elevated early in children with cystic fibrosis (CF). However, in infants with CF, LCI values are found to be normal, although structural lung abnormalities are often detectable. We hypothesized that this discrepancy is due to inadequate algorithms of the available software package. AIM Our aim was to challenge the validity of these software algorithms. METHODS We compared multiple breath washout (MBW) results of current software algorithms (automatic modus) to refined algorithms (manual modus) in 17 asymptomatic infants with CF, and 24 matched healthy term-born infants. The main difference between these two analysis methods lies in the calculation of the molar mass differences that the system uses to define the completion of the measurement. RESULTS In infants with CF the refined manual modus revealed clearly elevated LCI above 9 in 8 out of 35 measurements (23%), all showing LCI values below 8.3 using the automatic modus (paired t-test comparing the means, P < 0.001). Healthy infants showed normal LCI values using both analysis methods (n = 47, paired t-test, P = 0.79). The most relevant reason for false normal LCI values in infants with CF using the automatic modus was the incorrect recognition of the end-of-test too early during the washout. CONCLUSION We recommend the use of the manual modus for the analysis of MBW outcomes in infants in order to obtain more accurate results. This will allow appropriate use of infant lung function results for clinical and scientific purposes.

Maps of surface sediment distribution in the northern Wadden Sea, North Sea

From 1978 to 1981, intensive sedimentological investigations were carried out on the Northfrisian intertidal shoals between the small island of Gröde and Nordstrand lsland as a part of an interdisciplinary research projekt. The objective of this sedimentological study was to reveal long and short term tendencies in sedimentation and erosion in the environment. The presented study mainly concentrated on surface mapping in the tidal flats which based on more than 5000 sediment samples. The relative amounts of the grain-size fractions <0.063 mm and >0.125 mm are presented on maps. Predominant sediment typs are well sorted fine sands ("Wattsand") and muddy sands ("Schlicksand"), pure muds covering only small areas. The fine-grained deposits are either found in the lee-side of an island in elongated bays having a low waterdepth during high tide near the shore or near exposed "Klei" outcrops as well as sporadically on the edge of tidal rills. Together with standardized fields observations of biological and physical properties, the maps indicate a slight erosive tendency in large sections of the investigated area.

(Table 5) Experimental hydrodynamic parameters for different soil types obtained in the Lüchow-Dannenberg district, Lower Saxony

In three typical sandy soils of Northern Germany the mobility of radioactive fission products of technetium, iodine, ruthenium and zirconium have been investigated in dependence of the hydrodynamic and physico-chemical soil properties. The laboratory experiments, which simulated fall-out events, used soil columns (1 m length, 30 cm diameter) taken as undisturbed as possible. By measurements of the breakthrough curves in the percolate and of the depth distribution of radionuclides in the soil columns after 6 months the average transport velocity could be determined. These values could be compared with the average water velocity measured by 3H tagging. Three qualitative mobility relations were observed: Ranker: Tc > Ru > I > Zr; Podsol: Tc > Ru > I > Zr; Brown forest soil: Tc = Ru > I > Zr. Relations between some physico-chemical soil properties and the retardation of radionuclides due to adsorption could be observed (eg. retardation of iodine and technetium by organic substances). The average retardation factors of the radionuclides and the hydrodynamic soil parameters are used in a model which gives a quantitative assessment of the hazard of groundwater contamination by a fall-out event in areas covered with comparable soils.

Physical properties and elastic constants of ODP Holes 137-504B and 140-504B upper crustal rocks

Seismic velocities have been measured at confining pressures of 100 MPa and 600 MPa for sheeted dike samples recovered during Ocean Drilling Program Legs 137 and 140. The compressional- and shear-wave velocities show an increase with depth at Hole 504B, which is in sharp contrast to the atmospheric pressure velocity measurements performed as part of the shipboard analyses. Rocks exposed to different types of alteration and fracture patterns show distinct changes in their physical properties. The seismic reflectors observed on the vertical seismic profile (VSP) experiment performed during Leg 111 may have been caused by low velocity zones resulting from alteration. The amount of fracturing and hydrothermal alteration in several zones also may have contributed to the acoustic impedance contrast necessary to produce the E5 reflector. Poisson's ratios calculated from laboratory velocity measurements show several low values at depths ranging from 1600 mbsf to 2000 mbsf, which tends to follow similar trends obtained from previous oceanic refraction experiments. A comparison of physical properties between samples recovered from Hole 504B and ophiolite studies in the Bay of Islands and Oman shows a good correlation with the Bay of Islands but significant differences from the measurements performed in the Oman complex.

Curie temperatures and hysteresis properties of ODP Leg 183 sites, Kerguelen Plateau and Broken Ridge

In this manuscript, we present rock magnetic results of samples recovered during Leg 183. The Leg 183 cores were recovered from six drill sites and display variable rock magnetic properties. The differences in the rock magnetic properties are a function of mineralogy and alteration. Cretaceous subaerial basalt samples with titanomagnetite exhibit a strong Verwey transition in the vicinity of 110 K and have frequency-dependent susceptibility curves that resemble those of synthetic (titano) magnetites. These results are in good agreement with the thermomagnetic characteristics where titanomagnetites with Curie temperatures of ~580°C were identified. The hysteresis ratios suggest that the bulk magnetic grain size is in the psuedo-single-domain boundary. These subaerial basalts experienced high-temperature oxidation and maintained reliable paleomagnetic records. In contrast, the 34-Ma submarine pillow basalts do not show the Verwey transition during the low-temperature experiments. Thermomagnetic analysis shows that the remanent magnetization in this group is mainly carried by a thermally unstable mineral titanomaghemite. The frequency-dependent relationships are opposite of those from the first group and show little sign of titanomagnetite characteristics. Rocks from the third group are oxidized titanomagnetites and have multiple magnetic phases. They have irreversible thermaomagnetic curves and hysteresis ratios clustering toward the multidomain region (with higher Hcr/Hc ratios). The combined investigation suggests that variations in magnetic properties correlate with changes in lithology, which results in differences in the abundance and size of magnetic minerals. The rock magnetic data on Leg 183 samples clearly indicate that titanomagnetite is the dominant mineral and the primary remanence carrier in subaerial basalt. The generally good magnetic stability and other properties exhibited by titanomagnetite-bearing rocks support the inference that the ChRM isolated from the Cretaceous sites were acquired during the Cretaceous Normal Superchron. The stable inclinations identified from these samples are therefore useful for future tectonic studies.

(Table 2) Distribution of alkenone unsaturation index UK37 of the eastern North Atlantic

This paper reports the concentrations and within-class distributions of long-chain alkenones and alkyl alkenoates in the surface waters (0-50 m) of the eastern North Atlantic, and correlates their abundance and distribution with those of source organisms and with water temperature and other environmental variables. We collected these samples of >0.8 µm particulate material from the euphotic zone along the JGOFS 20°W longitude transect, from 61°N to 24°N, during seven cruises of the UK-JGOFS Biogeochemical Ocean Flux Study (BOFS) in 1989-1991; the biogeographical range of our 53 samples extends from the cold (<10°C), nutrient-rich and highly productive subarctic waters of the Iceland Basin to the warm (>25°C) oligotrophic subtropical waters off Africa. Surface water concentrations of total alkenone and alkenoates ranged from <50 ng/l in oligotrophic waters below 40°N to 2000-4500 ng/l in high latitude E. huxleyi blooms, and were well correlated with E. huxleyi cell densities, supporting the assumption that E. huxleyi is the predominant source of these compounds in the present day North Atlantic. The within-class distribution of the C37 and C38 alkenones and C36 alkenoates varied strongly as a function of temperature, and was largely unaffected by nutrient concentration, bloom status and other surface water properties. The biosynthetic response of the source organisms to growth temperature differed between the cold (<16°C) waters above 47°N and the warmer waters to the south. In cold (<16°C) waters above 47°N, the relative amounts of alkenoates and C38 alkenones synthesized was a strong function of growth temperature, while the unsaturation ratio of the alkenones (C37 and C38) was uncorrelated with temperature. Conversely, in warm (>16°C) waters below 47°N, the relative proportions of alkenoates and alkenones synthesized remained constant with increasing temperature while the unsaturation ratios of the C37 and C38 methyl alkenones (Uk37 and Uk38Me, respectively) increased linearly. The fitted regressions of Uk37 and Uk38Me versus temperature for waters >16°C were both highly significant (r**2 > 0.96) and had identical slopes (0.057) that were 50% higher than the slope (0.034) of the temperature calibration of Uk37 reported by Prahl and Wakeham (1987; doi:10.1038/330367a0) over the same temperature range. These observations suggest either a physiological adjustment in biochemical response to growth temperature above a 16-17°C threshold and/or variation between different E. huxleyi strains and/or related species inhabiting the cold and warm water regions of the eastern North Atlantic. Using our North Atlantic data set, we have produced multivariate temperature calibrations incorporating all major features of the alkenone and alkenoate data set. Predicted temperatures using multivariate calibrations are largely unbiased, with a standard error of approximately ±1°C over the entire data range. In contrast, simpler calibration models cannot adequately incorporate regional diversity and nonlinear trends with temperature. Our results indicate that calibrations based upon single variables, such as Uk37, can be strongly biased by unknown systematic errors arising from natural variability in the biosynthetic response of the source organisms to growth temperature. Multivariate temperature calibration can be expected to give more precise estimates of Integrated Production Temperatures (IPT) in the sedimentary record over a wider range of paleoenvironmental conditions, when derived using a calibration data set incorporating a similar range of natural variability in biosynthetic response.

Carbonate accumulation rates of the Ninetyeast Ridge, Indian Ocean

More than 95% of the carbon lost from the "blue-ocean" reservoir to the sedimentary sink appears to be transferred as skeletal CaCO3, produced in the surface waters. This skeletal CaCO3 carries a productivity signal which is much better preserved in the underlying pelagic carbonate sediments than that of the refractory organic carbon accompanying it. Here, we develop a new method to quantify this signal in terms of organic carbon paleoproductivity, using the sedimentary mass accumulation rates of pelagic carbonate. These are converted into carbonate transit-paleofluxes, which are then translated into the corresponding transit-fluxes of organic carbon, via the carbonate to organic carbon ratios reported from deep-moored sediment trap experiments in modern blue-ocean environments. Paleoproductivity can then be estimated quantitatively by using published algorithms describing the relationship between the export production of particulate organic carbon at depth and primary productivity in the euphotic zone. Although our approach seems rather straightforward, it contains several pitfalls, the effects of which are highlighted by an example comprising three Paleocene/Oligocene to Recent pelagic carbonate sequences drilled during ODP Leg 121 in the eastern Indian Ocean. Although some extreme values are likely due to errors, such as poorly constrained datum levels and dissolution peaks, the results for the Quaternary and Neogene correlate well from site to site and are within the productivity range of present-day low to medium latitude open oceans. Our method may provide an opportunity to actually quantify blue-ocean primary productivity in sedimentary carbonate environments, but requires validation by other, more established ones.

Bulk geochemistry and grain-size composition of surface sediments from the SW Atlantic

Surface sediments from the South American continental margin surrounding tbe Argentine Basin were studied with respect to bulk geochemistry (Caeo) and C ) and grain-size composition (sand/silt/clay relation and terrigenous silt grain-size distribution). The grain-size distributions of the terrigenous silt fraction were unmixed into three end members (EMs), using an end-member modelling algorithm. Three unimodal EMs appear to satisfactorily explain the variations in the data set of the grain-size distributions ofterrigenous silt. The EMs are related to sediment supply by rivers, downslope transport, winnowing, dispersal and re-deposition by currents. The bulk geochemical composition was used to trace the distribution of prominent water masses within the vertical profile. The sediments of the eastern South American continental margin are generally divided into a coarse-grained and carbonate-depleted southwestern part, and a finer-grained and carbonate-rich northeastern part. The transition of both environments is located at the position of the Brazil Malvinas Confluence (BMC). The sediments below the confluence mixing zone of the Malvinas and Brazil Currents and its extensions are characterised by high concentrations of organic carbon, low carbonate contents and high proportions of the intennediate grain-size end member. Tracing these properties, the BMC emerges as a distinct north-south striking feature centered at 52-54°W crossing the continental margin diagonally. Adjacent to this prominent feature in the southwest, the direct detrital sediment discharge of the Rio de la Plata is clearly recognised by a downslope tongue of sand and high proportions of the coarsest EM. A similar coarse grain-size composition extends further south along the continental slope. However, it displays bener sorting due to intense winnowing by the vigorous Malvinas Current. Fine-grained sedimentary deposition zones are located at the southwestern deeper part of the Rio Grande Rise and the southern abyssal Brazil Basin, both within the AABW domain. Less conspicuous winnowing/accumulation panerns are indicated north of the La Plata within the NADW level according to the continental margin topography. We demonstrate that combined bulk geochemical and grain-size properties of surface sediments, unmixed with an end-member algorithm, provide a powerful tool to reconstruct the complex interplay of sedimentology and oceanography along a time slice.