928 resultados para Normalized Coarse-grained Information Rate (NCIR).
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The upper shelf of the landslide-prone Ligurian Margin (Western Mediterranean Sea) off Nice well-known for the 1979 Airport Landslide is a natural laboratory to study preconditioning factors and trigger mechanisms for submarine landslides. For this study low-stress ring shear experiments have been carried out on a variety of sediments from >50 gravity cores to characterise the velocity-dependent frictional behaviour. Mean values of the peak coefficient of friction vary from 0.46 for clay-dominated samples (53 % clay, 46 % silt, 1 %) sand up to 0.76 for coarse-grained sediments (26 % clay, 57 % silt, 17 % sand). The majority of the sediments tested show velocity strengthening regardless of the grain size distribution. For clayey sediments the peak and residual cohesive strength increases with increasing normal stress, with values from 1.3 to 10.6 kPa and up to 25 % of all strength supported by cohesive forces in the shallowmost samples. A pseudo-static slope stability analysis reveals that the different lithologies (even clay-rich material with clay content >=50 %) tested are stable up to slope angles <26° under quasi-drained conditions.
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Detailed information about the sediment properties and microstructure can be provided through the analysis of digital ultrasonic P wave seismograms recorded automatically during full waveform core logging. The physical parameter which predominantly affects the elastic wave propagation in water-saturated sediments is the P wave attenuation coefficient. The related sedimentological parameter is the grain size distribution. A set of high-resolution ultrasonic transmission seismograms (-50-500 kHz), which indicate downcore variations in the grain size by their signal shape and frequency content, are presented. Layers of coarse-grained foraminiferal ooze can be identified by highly attenuated P waves, whereas almost unattenuated waves are recorded in fine-grained areas of nannofossil ooze. Color -encoded pixel graphics of the seismograms and instantaneous frequencies present full waveform images of the lithology and attenuation. A modified spectral difference method is introduced to determine the attenuation coefficient and its power law a = kF. Applied to synthetic seismograms derived using a "constant Q" model, even low attenuation coefficients can be quantified. A downcore analysis gives an attenuation log which ranges from -700 dB/m at 400 kHz and a power of n=1-2 in coarse-grained sands to few decibels per meter and n :s; 0.5 in fine-grained clays. A least squares fit of a second degree polynomial describes the mutual relationship between the mean grain size and the attenuation coefficient. When it is used to predict the mean grain size, an almost perfect coincidence with the values derived from sedimentological measurements is achieved.
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Finding useful sharing information between instances in object- oriented programs has recently been the focus of much research. The applications of such static analysis are multiple: by knowing which variables definitely do not share in memory we can apply conventional compiler optimizations, find coarse-grained parallelism opportunities, or, more importantly, verify certain correctness aspects of programs even in the absence of annotations. In this paper we introduce a framework for deriving precise sharing information based on abstract interpretation for a Java-like language. Our analysis achieves precision in various ways, including supporting multivariance, which allows separating different contexts. We propose a combined Set Sharing + Nullity + Classes domain which captures which instances do not share and which ones are definitively null, and which uses the classes to refine the static information when inheritance is present. The use of a set sharing abstraction allows a more precise representation of the existing sharings and is crucial in achieving precision during interprocedural analysis. Carrying the domains in a combined way facilitates the interaction among them in the presence of multivariance in the analysis. We show through examples and experimentally that both the set sharing part of the domain as well as the combined domain provide more accurate information than previous work based on pair sharing domains, at reasonable cost.
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Finding useful sharing information between instances in object- oriented programs has been recently the focus of much research. The applications of such static analysis are multiple: by knowing which variables share in memory we can apply conventional compiler optimizations, find coarse-grained parallelism opportunities, or, more importantly,erify certain correctness aspects of programs even in the absence of annotations In this paper we introduce a framework for deriving precise sharing information based on abstract interpretation for a Java-like language. Our analysis achieves precision in various ways. The analysis is multivariant, which allows separating different contexts. We propose a combined Set Sharing + Nullity + Classes domain which captures which instances share and which ones do not or are definitively null, and which uses the classes to refine the static information when inheritance is present. Carrying the domains in a combined way facilitates the interaction among the domains in the presence of mutivariance in the analysis. We show that both the set sharing part of the domain as well as the combined domain provide more accurate information than previous work based on pair sharing domains, at reasonable cost.
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Because of their remarkable mechanical properties, nanocrystalline metals have been the focus of much research in recent years. Refining their grain size to the nanometer range (<100 nm) effectively reduces their dislocation mobility, thus achieving very high yield strength and surface hardness—as predicted by the Hall–Petch relation—as well as higher strain-rate sensitivity. Recent works have additionally suggested that nanocrystalline metals exhibit an even higher compressive strength under shock loading. However, the increase in strength of these materials is generally accompanied by an important reduction in ductility. As an alternative, efforts have been focused on ultrafine crystals, i.e. polycrystals with a grain size in the range of 500 nm to 1 μm, in which “growth twins” (twins introduced inside the grain before deformation) act as barriers against dislocation movement, thus increasing the strength in a similar way as nanocrystals but without significant loss of ductility. Due to their outstanding mechanical properties, both nanocrystalline and nanotwinned ultrafine crystalline steels appear to be relevant candidates for ballistic protection. The aim of the present work is to compare their ballistic performance against coarse-grained steel, as well as to identify the effect of the hybridization with a carbon fiber–epoxy composite layer. Hybridization is proposed as a way to improve the nanocrystalline brittle properties in a similar way as is done with ceramics in other protection systems. The experimental campaign is finally complemented by numerical simulations to help identify some of the intrinsic deformation mechanisms not observable experimentally. As a conclusion, nanocrystalline and nanotwinned ultrafine crystals show a lower energy absorption than coarse-grained steel under ballistic loading, but under equal impact conditions with no penetration, deformation in the impact direction is smaller by nearly 40%. This a priori surprising difference in the energy absorption is rationalized by the more important local contribution of the deviatoric stress vs. volumetric stress under impact than under uniaxial deformation. Ultimately, the deformation advantage could be exploited in the future for personal protection systems where a small deformation under impact is of key importance.
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EmotiBlog is a corpus labelled with the homonymous annotation schema designed for detecting subjectivity in the new textual genres. Preliminary research demonstrated its relevance as a Machine Learning resource to detect opinionated data. In this paper we compare EmotiBlog with the JRC corpus in order to check the EmotiBlog robustness of annotation. For this research we concentrate on its coarse-grained labels. We carry out a deep ML experimentation also with the inclusion of lexical resources. The results obtained show a similarity with the ones obtained with the JRC demonstrating the EmotiBlog validity as a resource for the SA task.
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The sandfraction of the sediment was analysed in five cores, taken from 65 m water depth in the central and eastern part of the Persian Gulf. The holocene marls are underlayn by aragonite muds, which are probably 10-11,000 years old. 1. The cores could be subdivided into coarse grained and fine grained layers. Sorting is demonstrated by the following criteria: With increasing median values of the sandfraction - the fine grained fraction decreases within each core; - the median of each biogenic component, benthonic as well as planktonic, increases; - the median of the relict sediment, which in core 1179 was carried upward into the marl by bioturbation, increases; - the percentages of pelecypods, gastropods, decapods and serpulid worms in the sandfraction increase, the percentages of foraminifera and ostracods decrease; - the ratios of pelecypods to foraminifera and of decapods to ostracods increase; - the ratios of benthonic molluscs to planktonic molluscs (pteropods) and of benthonic foraminifera to planktonic foraminifera increase (except in core 1056 and 1179); - the ratio of planktonic molluscs (pteropods) to planktonic foraminifera increases; - the globigerinas without orbulinas increase, the orbulinas decrease in core 1056. Different settling velocities of these biogenic particles help in better understanding the results : the settling velocities, hence the equivalent hydrodynamic diameters, of orbulinas are smaller than those of other globigerinas, those of planktonic foraminifera are smaller than those of planktonic molluscs, those of planktonic molluscs are smaller than those of benthonic molluscs, those of pelecypods are smaller than those of gastropods. Bioturbation could not entirely distroy this "grain-size-stratification". Sorting has been stronger in the coarse layers than in the finer ones. As a cause variations in the supply of terrigenous material at constant strength of tidal currents is suggested. When much terrigenous material is supplied (large contents of fine grained fraction) the sedimentation rates are high: the respective sediment surface is soon covered and removed from the influence of tidal currents. When, however, the supply of terrigenous material is small, more sandy material is taken away in all locations within the influence of terrigenous supply. Thus the biogenic particles in the sediment do not only reflect the organic production, but also the influence of currents. 2. There is no parameter present in all cores that is independently variable from grain size and can be used for stratigraphic correlation. The two cores from the Strait of Hormus were correlated by their sequences of coarse and fine grained layers. 3. The sedimentation rates of terrigenous material, of total planktonic and benthonic organisms and of molluscs, foraminifera, echinoids and ophiuroids are shown in table 1 (total sediment 6.3-75.5 cm/1000 yr, biogenic carbonate 1.9-3.6 cm/1000 yr). The sedimentation rates of benthonic organisms are nearly the same in the cores of the Strait of Hormus, whereas near the Central Swell they are smaller. In the upper parts of the two cores of the Strait of Hormus sedimentation rates are higher than in the deeper parts, where higher median values point to stronger reworking. 4. The sequence of coarse and fine grained intervals in the two cores of the Hormus Strait, attributed to variations in climate, as well as the increase of terrigenous supply from the deeper to the upper parts of the cores, agrees with the descriptions in the literature of the post Pleistocene climate as becoming more humid. The rise of sea level is sedimentologically not measurable in the marly sediments - except perhaps for the higher content of echinoids in the lower part of core 1056. These may be attributed to the influence of a migrating wave-base. 5. The late Pleistocene aragonite mud is very fine grained (> 50%< 2 p) and poor in fossils (0.5-1.8%) biogenic particles of total sediment. The sand fraction consists almost entirely of white clumps, c. 0.1 mm in diameter (1177), composed of aragonite needles and of detrital minerals with the same size (1201). The argonite mud was probably not formed in situ, because the water depth at time of formation was at most 35 m at least 12 m. The sorting of the sediment (predominance of the fine grained sand), the absence of larger biogenic components and of pellets, c. 0.2-0.5 mm in diameter, which are typical for Recent and Pleistocene locations of aragonite formation, as well as the sedimentological conditions near the sampling points, indicate rather a transport of aragonite mud from an area of formation in very shallow waters. Sorting as well as lenticular fabric in core 1201 point to sedimentation within the influence of currents. During alternating sedimentation - and reworking processes the aragonitic matrix was separated from the silt - and sand-sized minerals. The lenses grade into touches because of bioturbation. 6. In core 1056 D2 from Hormus Bay the percentages of organic carbon, total nitrogen and total carbonate were determined. With increasing amounts of smaller grain sizes the content of organic matter increases, whereas the amount of carbonate decreases. The amounts of organic carbon and of nitrogen decrease with increasing depth, probably due to early-diagenetic decomposition processes. Most of the total nitrogen is of organic origin, only about 10% may well be inorganically fixed as ammonium-nitrogen. In the upper part of the core the C/N-ratio increases with increasing depth. This may be connected with a stronger decomposition of nitrogen-containing organic compounds. The general decrease of the C/N-ratios in the lower part of the core may be explained by the relative increase of inorganically fixed ammonium-nitrogen with decreasing content of organic matter.
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This paper provides information on the experimental set-up, data collection methods and results to date for the project Large scale modelling of coarse grained beaches, undertaken at the Large Wave Channel (GWK) of FZK in Hannover by an international group of researchers in Spring 2002. The main objective of the experiments was to provide full scale measurements of cross-shore processes on gravel and mixed beaches for the verification and further development of cross-shore numerical models of gravel and mixed sediment beaches. Identical random and regular wave tests were undertaken for a gravel beach and a mixed sand/gravel beach set up in the flume. Measurements included profile development, water surface elevation along the flume, internal pressures in the swash zone, piezometric head levels within the beach, run-up, flow velocities in the surf-zone and sediment size distributions. The purpose of the paper is to present to the scientific community the experimental procedure, a summary of the data collected, some initial results, as well as a brief outline of the on-going research being carried out with the data by different research groups. The experimental data is available to all the scientific community following submission of a statement of objectives, specification of data requirements and an agreement to abide with the GWK and EU protocols. (C) 2005 Elsevier B.V. All rights reserved.
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Bioturbation in marine sediments has basically two aspects of interest for palaeo-environmental studies. First, the traces left by the burrowing organisms reflect the prevailing environmental conditions at the seafloor and thus can be used to reconstruct the ecologic and palaeoceanographic situation. Traces have the advantage over other proxies of practically always being preserved in situ. Secondly, for high- resolution stratigraphy, bioturbation is a nuisance due to the stirring and mixing processes that destroy the stratigraphic record. In order to evaluate the applicability of biogenic traces as palaeoenvironmental indicators, a number of gravity cores from the Portuguese continental slope, covering the period from the last glacial to the present were investigated through X-ray radiographs. In addition, physical and chemical parameters were determined to define the environmental niche in each core interval. A number of traces could be recognized, the most important being: Thalassinoides, Planolites, Zoophycos, Chondrites, Scolicia, Palaeophycus, Phycosiphon and the generally pyritized traces Trichichnus and Mycellia. The shifts between the different ichnofabrics agree strikingly well with the variations in ocean circulation caused by the changing climate. On the upper and middle slope, variations in current intensity and oxygenation of the Mediterranean Outflow Water were responsible for shifts in the ichnofabric. Larger traces such as Planolites and Thalassinoides dominated in coarse, well oxygenated intervals, while small traces such as Chondrites and Trichichnus dominated in fine grained, poorly oxygenated intervals. In contrast, on the lower slope where calm steady sedimentation conditions prevail, changes in sedimentation rate and nutrient flux have controlled variations in the distribution of larger traces such as Planolites, Thalassinoides, and Palaeophycus. Additionally, distinct layers of abundant Chondrites correspond to Heinrich events 1, 2, and 4, and are interpreted as a response to incursions of nutrient rich, oxygen depleted Antarctic waters during phases of reduced thermohaline circulation. The results clearly show that not one single factor but a combination of several factors is necessary to explain the changes in ichnofabric. Furthermore, large variations in the extent and type of bioturbation and tiering between different settings clearly show that a more detailed knowledge of the factors governing bioturbation is necessary if we shall fully comprehend how proxy records are disturbed. A first attempt to automatize a part of the recognition and quantification of the ichnofabric was performed using the DIAna image analysis program on digitized X-ray radiographs. The results show that enhanced abundance of pyritized microburrows appears to be coupled to organic rich sediments deposited under dysoxic conditions. Coarse grained sediments inhibit the formation of pyritized burrows. However, the smallest changes in program settings controlling the grey scale threshold and the sensitivity resulted in large shifts in the number of detected burrows. Therefore, this method can only be considered to be semi-quantitative. Through AMS-^C dating of sample pairs from the Zoophycos spreiten and the surrounding host sediment, age reversals of up to 3,320 years could be demonstrated for the first time. The spreiten material is always several thousands of years younger than the surrounding host sediment. Together with detailed X-ray radiograph studies this shows that the trace maker collects the material on the seafloor, and then transports it downwards up to more than one meter in to the underlying sediment where it is deposited in distinct structures termed spreiten. This clearly shows that age reversals of several thousands of years can be expected whenever Zoophycos is unknowingly sampled. These results also render the hitherto proposed ethological models proposed for Zoophycos as largely implausible. Therefore, a combination of detritus feeding, short time caching, and hibernation possibly combined also with gardening, is suggested here as an explanation for this complicated burrow.
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The continuous evolution of integrated circuit technology has allowed integrating thousands of transistors on a single chip. This is due to the miniaturization process, which reduces the diameter of wires and transistors. One drawback of this process is that the circuit becomes more fragile and susceptible to break, making the circuit more susceptible to permanent faults during the manufacturing process as well as during their lifetime. Coarse Grained Reconfigurable Architectures (CGRAs) have been used as an alternative to traditional architectures in an attempt to tolerate such faults due to its intrinsic hardware redundancy and high performance. This work proposes a fault tolerance mechanism in a CGRA in order to increase the architecture fault tolerance even considering a high fault rate. The proposed mechanism was added to the scheduler, which is the mechanism responsible for mapping instructions onto the architecture. The instruction mapping occurs at runtime, translating binary code without the need for recompilation. Furthermore, to allow faster implementation, instruction mapping is performed using a greedy module scheduling algorithm, which consists of a software pipeline technique for loop acceleration. The results show that, even with the proposed mechanism, the time for mapping instructions is still in order of microseconds. This result allows that instruction mapping process remains at runtime. In addition, a study was also carried out mapping scheduler rate. The results demonstrate that even at fault rates over 50% in functional units and interconnection components, the scheduler was able to map instructions onto the architecture in most of the tested applications.
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The oceanic carbon cycle mainly comprises the production and dissolution/ preservation of carbonate particles in the water column or within the sediment. Carbon dioxide is one of the major controlling factors for the production and dissolution of carbonate. There is a steady exchange between the ocean and atmosphere in order to achieve an equilibrium of CO2; an anthropogenic rise of CO2 in the atmosphere would therefore also increase the amount of CO2 in the ocean. The increased amount of CO2 in the ocean, due to increasing CO2-emissions into the atmosphere since the industrial revolution, has been interpreted as "ocean acidification" (Caldeira and Wickett, 2003). Its alarming effects, such as dissolution and reduced CaCO3 formation, on reefs and other carbonate shell producing organisms form the topic of current discussions (Kolbert, 2006). Decreasing temperatures and increasing pressure and CO2 enhance the dissolution of carbonate particles at the sediment-water interface in the deep sea. Moreover, dissolution processes are dependent of the saturation state of the surrounding water with respect to calcite or aragonite. Significantly increased dissolution has been observed below the aragonite or calcite chemical lysocline; below the aragonite compensation depth (ACD), or calcite compensation depth (CCD), all aragonite or calcite particles, respectively, are dissolved. Aragonite, which is more prone to dissolution than calcite, features a shallower lysocline and compensation depth than calcite. In the 1980's it was suggested that significant dissolution also occurs in the water column or at the sediment-water interface above the lysocline. Unknown quantities of carbonate produced at the sea surface, would be dissolved due to this process. This would affect the calculation of the carbonate production and the entire carbonate budget of the world's ocean. Following this assumption, a number of studies have been carried out to monitor supralysoclinal dissolution at various locations: at Ceara Rise in the western equatorial Atlantic (Martin and Sayles, 1996), in the Arabian Sea (Milliman et al., 1999), in the equatorial Indian Ocean (Peterson and Prell, 1985; Schulte and Bard, 2003), and in the equatorial Pacific (Kimoto et al., 2003). Despite the evidence for supralysoclinal dissolution in some areas of the world's ocean, the question still exists whether dissolution occurs above the lysocline in the entire ocean. The first part of this thesis seeks answers to this question, based on the global budget model of Milliman et al. (1999). As study area the Bahamas and Florida Straits are most suitable because of the high production of carbonate, and because there the depth of the lysocline is the deepest worldwide. To monitor the occurrence of supralysoclinal dissolution, the preservation of aragonitic pteropod shells was determined, using the Limacina inflata Dissolution Index (LDX; Gerhardt and Henrich, 2001). Analyses of the grain-size distribution, the mineralogy, and the foraminifera assemblage revealed further aspects concerning the preservation state of the sediment. All samples located at the Bahamian platform are well preserved. In contrast, the samples from the Florida Straits show dissolution in 800 to 1000 m and below 1500 m water depth. Degradation of organic material and the subsequent release of CO2 probably causes supralysoclinal dissolution. A northward extension of the corrosive Antarctic Intermediate Water (AAIW) flows through the Caribbean Sea into the Gulf of Mexico and might enhance dissolution processes at around 1000 m water depth. The second part of this study deals with the preservation of Pliocene to Holocene carbonate sediments from both the windward and leeward basins adjacent to Great Bahama Bank (Ocean Drilling Program Sites 632, 633, and 1006). Detailed census counts of the sand fraction (250-500 µm) show the general composition of the coarse grained sediment. Further methods used to examine the preservation state of carbonates include the amount of organic carbon and various dissolution indices, such as the LDX and the Fragmentation Index. Carbonate concretions (nodules) have been observed in the sand fraction. They are similar to the concretions or aggregates previously mentioned by Mullins et al. (1980a) and Droxler et al. (1988a), respectively. Nonetheless, a detailed study of such grains has not been made to date, although they form an important part of periplatform sediments. Stable isotopemeasurements of the nodules' matrix confirm previous suggestions that the nodules have formed in situ as a result of early diagenetic processes (Mullins et al., 1980a). The two cores, which are located in Exuma Sound (Sites 632 and 633), at the eastern margin of Great Bahama Bank (GBB), show an increasing amount of nodules with increasing core depth. In Pliocene sediments, the amount of nodules might rise up to 100%. In contrast, nodules only occur within glacial stages in the deeper part of the studied core interval (between 30 and 70 mbsf) at Site 1006 on the western margin of GBB. Above this level the sediment is constantly being flushed by bottom water, that might also contain corrosive AAIW, which would hinder cementation. Fine carbonate particles (<63 µm) form the matrix of the nodules and do therefore not contribute to the fine fraction. At the same time, the amount of the coarse fraction (>63 µm) increases due to the nodule formation. The formation of nodules might therefore significantly alter the grain-size distribution of the sediment. A direct comparison of the amount of nodules with the grain-size distribution shows that core intervals with high amounts of nodules are indeed coarser than the intervals with low amounts of nodules. On the other hand, an initially coarser sediment might facilitate the formation of nodules, as a high porosity and permeability enhances early diagenetic processes (Westphal et al., 1999). This suggestion was also confirmed: the glacial intervals at Site 1006 are interpreted to have already been rather coarse prior to the formation of nodules. This assumption is based on the grain-size distribution in the upper part of the core, which is not yet affected by diagenesis, but also shows coarser sediment during the glacial stages. As expected, the coarser, glacial deposits in the lower part of the core show the highest amounts of nodules. The same effect was observed at Site 632, where turbidites cause distinct coarse layers and reveal higher amounts of nodules than non-turbiditic sequences. Site 633 shows a different pattern: both the amount of nodules and the coarseness of the sediment steadily increase with increasing core depth. Based on these sedimentological findings, the following model has been developed: a grain-size pattern characterised by prominent coarse peaks (as observed at Sites 632 and 1006) is barely altered. The greatest coarsening effect due to the nodule formation will occur in those layers, which have initially been coarser than the adjacent sediment intervals. In this case, the overall trend of the grain-size pattern before and after formation of the nodules is similar to each other. Although the sediment is altered due to diagenetic processes, grain size could be used as a proxy for e.g. changes in the bottom-water current. The other case described in the model is based on a consistent initial grain-size distribution, as observed at Site 633. In this case, the nodule reflects the increasing diagenetic alteration with increasing core depth rather than the initial grain-size pattern. In the latter scenario, the overall grain-size trend is significantly changed which makes grain size unreliable as a proxy for any palaeoenvironmental changes. The results of this study contribute to the understanding of general sedimentation processes in the periplatform realm: the preservation state of surface samples shows the influence of supralysoclinal dissolution due to the degradation of organic matter and due to the presence of corrosive water masses; the composition of the sand fraction shows the alteration of the carbonate sediment due to early diagenetic processes. However, open questions are how and when the alteration processes occur and how geochemical parameters, such as the rise in alkalinity or the amount of strontium, are linked to them. These geochemical parameters might reveal more information about the depth in the sediment column, where dissolution and cementation processes occur.
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In the landslide-prone area near the Nice international airport, southeastern France, an interdisciplinary approach is applied to develop realistic lithological/geometrical profiles and geotechnical/strength sub-seafloor models. Such models are indispensable for slope stability assessments using limit equilibrium or finite element methods. Regression analyses, based on the undrained shear strength (su) of intact gassy sediments are used to generate a sub-seafloor strength model based on 37 short dynamic and eight long static piezocone penetration tests, and laboratory experiments on one Calypso piston and 10 gravity cores. Significant strength variations were detected when comparing measurements from the shelf and the shelf break, with a significant drop in su to 5.5 kPa being interpreted as a weak zone at a depth between 6.5 and 8.5 m below seafloor (mbsf). Here, a 10% reduction of the in situ total unit weight compared to the surrounding sediments is found to coincide with coarse-grained layers that turn into a weak zone and detachment plane for former and present-day gravitational, retrogressive slide events, as seen in 2D chirp profiles. The combination of high-resolution chirp profiles and comprehensive geotechnical information allows us to compute enhanced 2D finite element slope stability analysis with undrained sediment response compared to previous 2D numerical and 3D limit equilibrium assessments. Those models suggest that significant portions (detachment planes at 20 m or even 55 mbsf) of the Quaternary delta and slope apron deposits may be mobilized. Given that factors of safety are equal or less than 1 when further considering the effect of free gas, a high risk for a landslide event of considerable size off Nice international airport is identified
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Experimental characterization of molecular details is challenging, and although single molecule experiments have gained prominence, oligomer characterization remains largely unexplored. The ability to monitor the time evolution of individual molecules while they self assemble is essential in providing mechanistic insights about biological events. Molecular dynamics (MD) simulations can fill the gap in knowledge between single molecule experiments and ensemble studies like NMR, and are increasingly used to gain a better understanding of microscopic properties. Coarse-grained (CG) models aid in both exploring longer length and time scale molecular phenomena, and narrowing down the key interactions responsible for significant system characteristics. Over the past decade, CG techniques have made a significant impact in understanding physicochemical processes. However, the realm of peptide-lipid interfacial interactions, primarily binding, partitioning and folding of amphipathic peptides, remains largely unexplored compared to peptide folding in solution. The main drawback of existing CG models is the inability to capture environmentally sensitive changes in dipolar interactions, which are indigenous to protein folding, and lipid dynamics. We have used the Drude oscillator approach to incorporate structural polarization and dipolar interactions in CG beads to develop a minimalistic peptide model, WEPPROM (Water Explicit Polarizable PROtein Model), and a lipid model WEPMEM (Water Explicit Polarizable MEmbrane Model). The addition of backbone dipolar interactions in a CG model for peptides enabled us to achieve alpha-beta secondary structure content de novo, without any added bias. As a prelude to studying amphipathic peptide-lipid membrane interactions, the balance between hydrophobicity and backbone dipolar interactions in driving ordered peptide aggregation in water and at a hydrophobic-hydrophilic interface, was explored. We found that backbone dipole interactions play a crucial role in driving ordered peptide aggregation, both in water and at hydrophobic-hydrophilic interfaces; while hydrophobicity is more relevant for aggregation in water. A zwitterionic (POPC: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine) and an anionic lipid (POPS: 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine) are used as model lipids for WEPMEM. The addition of head group dipolar interactions in lipids significantly improved structural, dynamic and dielectric properties of the model bilayer. Using WEPMEM and WEPPROM, we studied membrane-induced peptide folding of a cationic antimicrobial peptide with anticancer activity, SVS-1. We found that membrane-induced peptide folding is driven by both (a) cooperativity in peptide self interaction and (b) cooperativity in membrane-peptide interactions. The dipolar interactions between the peptide and the lipid head-groups contribute to stabilizing folded conformations. The role of monovalent ion size and peptide concentration in driving lipid domain formation in anionic/zwitterionic lipid mixtures was also investigated. Our study suggest monovalent ion size to be a crucial determinant of interaction with lipid head groups, and hence domain formation in lipid mixtures. This study reinforces the role of dipole interactions in protein folding, lipid membrane properties, membrane induced peptide folding and lipid domain formation. Therefore, the models developed in this thesis can be used to explore a multitude of biomolecular processes, both at longer time-scales and larger system sizes.
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Finding equilibration times is a major unsolved problem in physics with few analytical results. Here we look at equilibration times for quantum gases of bosons and fermions in the regime of negligibly weak interactions, a setting which not only includes paradigmatic systems such as gases confined to boxes, but also Luttinger liquids and the free superfluid Hubbard model. To do this, we focus on two classes of measurements: (i) coarse-grained observables, such as the number of particles in a region of space, and (ii) few-mode measurements, such as phase correlators.Weshow that, in this setting, equilibration occurs quite generally despite the fact that the particles are not interacting. Furthermore, for coarse-grained measurements the timescale is generally at most polynomial in the number of particles N, which is much faster than previous general upper bounds, which were exponential in N. For local measurements on lattice systems, the timescale is typically linear in the number of lattice sites. In fact, for one-dimensional lattices, the scaling is generally linear in the length of the lattice, which is optimal. Additionally, we look at a few specific examples, one of which consists ofNfermions initially confined on one side of a partition in a box. The partition is removed and the fermions equilibrate extremely quickly in time O(1 N).
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A celulose é o polímero renovável mais abundante do mundo. É conhecido pela sua excelente biocompatibilidade, propriedades térmicas e mecânicas. A celulose assim como os polipéptideos e o ADN, pertence a uma família de moléculas orgânicas que dão origem à formação de fases líquidas cristalinas (LCs) colestéricas. A Passiflora Edulis, tal como outras plantas trepadeiras, possui longas e flexíveis gavinhas que permitem à planta encontrar um suporte para se fixar. As gavinhas podem assumir a forma de espirais ou de hélices consoante sejam sustentadas por apenas uma ou por ambas as extremidades. As hélices apresentam muitas vezes duas porções helicoidais, uma esquerda e outra direita, separadas por um segmento recto denominado perversão. Este comportamento é consequência da curvatura intrínseca das gavinhas produzidas pela planta trepadeira. O mesmo comportamento pode ser observado em micro e nanofibras celulósicas fabricadas a partir de soluções líquido-cristalinas, numa escala três a quatro ordens de grandeza inferior à das gavinhas. Este facto sugere que o modelo físico utilizado tenha invariância de escala. Neste trabalho é feito o estudo de fibras e jactos que imitam as estruturas helicoidais apresentadas pelas gavinhas das plantas trepadeiras. As fibras e jactos são produzidos a partir de soluções líquidas cristalinas celulósicas. De modo a determinar as características morfológicas e estruturais, que contribuem para a curvatura das fibras, foram utilizadas técnicas de imagem por ressonância magnética (MRI), microscopia óptica com luz polarisada (MOP), microscopia electrónica de varrimento (SEM) e microscopia de força atómica (AFM) . A variação da forma das estruturas helicoidais com a temperatura parece ser relevante para o fabrico de membranas não tecidas para aplicação em sensores termo-mecânicos.