Structure response /

Project Sedan.

Variability in phytoplankton community structure in response to the North Atlantic Oscillation and implications for organic carbon flux

The North Atlantic Oscillation (NAO) is a major mode of variability in the North Atlantic, dominating atmospheric and oceanic conditions. Here, we examine the phytoplankton community-structure response to the NAO using the Continuous Plankton Recorder data set. In the Northeast Atlantic, in the transition region between the gyres, variability in the relative influence of subpolar or subtropical-like conditions is reflected in the physical environment. During positive NAO periods, the region experiences subpolar-like conditions, with strong wind stress and deep mixed layers. In contrast, during negative NAO periods, the region shifts toward more subtropical-like conditions. Diatoms dominate the phytoplankton community in positive NAO periods, whereas in negative NAO periods, dinoflagellates outcompete diatoms. The implications for interannual variability in deep ocean carbon flux are examined using data from the Porcupine Abyssal Plain time-series station. Contrary to expectations, carbon flux to 3000 m is enhanced when diatoms are outcompeted by other phytoplankton functional types. Additionally, highest carbon fluxes were not associated with an increase in biomineral content, which implies that ballasting is not playing a dominant role in controlling the flux of material to the deep ocean in this region. In transition zones between gyre systems, phytoplankton populations can change in response to forcing induced by opposing NAO phases.

Frequency response function based damage identification using principal component analysis and pattern recognition technique

Pattern recognition is a promising approach for the identification of structural damage using measured dynamic data. Much of the research on pattern recognition has employed artificial neural networks (ANNs) and genetic algorithms as systematic ways of matching pattern features. The selection of a damage-sensitive and noise-insensitive pattern feature is important for all structural damage identification methods. Accordingly, a neural networks-based damage detection method using frequency response function (FRF) data is presented in this paper. This method can effectively consider uncertainties of measured data from which training patterns are generated. The proposed method reduces the dimension of the initial FRF data and transforms it into new damage indices and employs an ANN method for the actual damage localization and quantification using recognized damage patterns from the algorithm. In civil engineering applications, the measurement of dynamic response under field conditions always contains noise components from environmental factors. In order to evaluate the performance of the proposed strategy with noise polluted data, noise contaminated measurements are also introduced to the proposed algorithm. ANNs with optimal architecture give minimum training and testing errors and provide precise damage detection results. In order to maximize damage detection results, the optimal architecture of ANN is identified by defining the number of hidden layers and the number of neurons per hidden layer by a trial and error method. In real testing, the number of measurement points and the measurement locations to obtain the structure response are critical for damage detection. Therefore, optimal sensor placement to improve damage identification is also investigated herein. A finite element model of a two storey framed structure is used to train the neural network. It shows accurate performance and gives low error with simulated and noise-contaminated data for single and multiple damage cases. As a result, the proposed method can be used for structural health monitoring and damage detection, particularly for cases where the measurement data is very large. Furthermore, it is suggested that an optimal ANN architecture can detect damage occurrence with good accuracy and can provide damage quantification with reasonable accuracy under varying levels of damage.

Vibrational dynamics and structure of natural feldspars

The present study gives a contribution to the knowledge on the Na-feldspar and plagioclases, extending the database of the Raman spectra of plagioclases with different chemical compositions and structural orders. This information may be used for the future planetary explorations by “rovers”, for the investigation of ceramics nanocrystal materials and for the mineralogical phase identification in sediments. Na-feldspar and plagioclase solid solution have been investigated by Raman spectroscopy in order to determine the relationships between the vibrational changes and the plagioclase crystal chemistry and structure. We focused on the Raman micro-spectroscopy technique, being a non-destructive method, suited for contactless analysis with high spatial resolution. Chemical and structural analyses have been performed on natural samples to test the usefulness of Raman spectroscopy as a tool in the study of the pressure-induced structural deformations, the disordering processes due to change in the Al-Si distribution in the tetrahedral sites and, finally, in the determination of the anorthitic content (Anx) in plagioclase minerals. All the predicted 39 Ag Raman active modes have been identified and assigned to specific patterns of atomic vibrational motion. A detailed comparison between experimental and computed Raman spectra has been performed and previous assignments have been revised, solving some discrepancies reported in recent literature. The ab initio calculation at the hybrid HF/DFT level with the WC1LYP Hamiltonian has proven to give excellent agreement between calculated and experimentally measured Raman wavenumbers and intensities in triclinic minerals. A short digression on the 36 infrared active modes of Na-feldspar has been done too. The identification of all 39 computed Raman modes in the experimentally measured spectra of the fully ordered Na-feldspar, known as low albite, along with the detailed description of each vibrational mode, has been essential to extend the comparative analysis to the high pressure and high temperature structural forms of albite, which reflect the physical–chemical conditions of the hosting rocks. The understanding of feldspar structure response to pressure and temperature is crucial in order to constrain crustal behaviour. The compressional behaviour of the Na-feldspar has been investigated for the first time by Raman spectroscopy. The absence of phase transitions and the occurrence of two secondary compression mechanisms acting at different pressures have been confirmed. Moreover, Raman data suggest that the internal structural changes are confined to a small pressure interval, localized around 6 GPa, not spread out from 4 to 8 GPa as suggested by previous X-rays studies on elasticity. The dominant compression mechanisms act via tetrahedral tilting, while the T-O bond lengths remain nearly constant at moderate compressional regimes. At the spectroscopic level, this leads to the strong pressure dependencies of T-O-T bending modes, as found for the four modes at 478, 508, 578 and 815 cm-1. The Al-Si distribution in the tetrahedral sites affects also the Raman spectrum of Na-feldspar. In particular, peak broadening is more sensitive than peak position to changes in the degree of order. Raman spectroscopy is found to be a good probe for local ordering, in particular being sensitive to the first annealing steps, when the macroscopic order parameter is still high. Even though Raman data are scattered and there are outliers in the estimated values of the degree of order, the average peak linewidths of the Na-feldspar characteristic doublet band, labelled here as υa and υb, as a function of the order parameter Qod show interesting trends: both peak linewidths linearly increase until saturation. From Qod values lower than 0.6, peak broadening is no more affected by the Al-Si distribution. Moreover, the disordering process is found to be heterogeneous. SC-XRD and Raman data have suggested an inter-crystalline inhomogeneity of the samples, i.e., the presence of regions with different defect density on the micrometric scale. Finally, the influence of Ca-Na substitution in the plagioclase Raman spectra has been investigated. Raman spectra have been collected on a series of well characterized natural, low structural plagioclases. The variations of the Raman modes as a function of the chemical composition and the structural order have been determined. The number of the observed Raman bands at each composition gives information about the unit-cell symmetry: moving away from the C1 structures, the number of the Raman bands enhances, as the number of formula units in the unit cell increases. The modification from an “albite-like” Raman spectrum to a more “anorthite-like” spectrum occurs from sample An78 onwards, which coincides with the appearance of c reflections in the diffraction patterns of the samples. The evolution of the Raman bands υa and υb displays two changes in slope at ~An45 and ~An75: the first one occurs between e2 and e1 plagioclases, the latter separates e1 and I1 plagioclases with only b reflections in their diffraction patterns from I1 and P1 samples having b and c reflections too. The first variation represents exactly the e2→e1 phase transitions, whereas the second one corresponds in good approximation to the C1→I1 transition, which has been determined at ~An70 by previous works. The I1→P1 phase transition in the anorthite-rich side of the solid solution is not highlighted in the collected Raman spectra. Variations in peak broadening provide insights into the behaviour of the order parameter on a local scale, suggesting an increase in the structural disorder within the solid solution, as the structures have to incorporate more Al atoms to balance the change from monovalent to divalent cations. All the information acquired on these natural plagioclases has been used to produce a protocol able to give a preliminary estimation of the chemical composition of an unknown plagioclase from its Raman spectrum. Two calibration curves, one for albite-rich plagioclases and the other one for the anorthite-rich plagioclases, have been proposed by relating the peak linewidth of the most intense Raman band υa and the An content. It has been pointed out that the dependence of the composition from the linewidth can be obtained only for low structural plagioclases with a degree of order not far away from the references. The proposed tool has been tested on three mineralogical samples, two of meteoric origin and one of volcanic origin. Chemical compositions by Raman spectroscopy compare well, within an error of about 10%, with those obtained by elemental techniques. Further analyses on plagioclases with unknown composition will be necessary to validate the suggested method and introduce it as routine tool for the determination of the chemical composition from Raman data in planetary missions.

Damage propagation in reinforced concrete frames under external blast loading

Iconic and significant buildings are the common target of bombings by terrorists causing large numbers of casualties and extensive property damage. Recent incidents were external bomb attacks on multi-storey buildings with reinforced concrete frames. Under a blast load circumstance, crucial damage initiates at low level storeys in a building and may then lead to a progressive collapse of whole or part of the structure. It is therefore important to identify the critical initial influence regions along the height, width and depth of the building exposed to blast effects and the structure response in order to assess the vulnerability of the structure to disproportionate and progressive collapse. This paper discusses the blast response and the propagation of its effects on a two dimensional reinforced concrete (RC) frame, designed to withstand normal gravity loads. The explicit finite element code, LS DYNA is used for the analysis. A complete RC portal frame seven storeys by six bays is modelled with reinforcement details and appropriate materials to simulate strain rate effects. Explosion loads derived from standard manuals are applied as idealized triangular pressures on the column faces of the numerical models. The analysis reports the influence of blast propagation as displacements and material yielding of the structural elements in the RC frame. The effected regions are identified and classified according to the load cases. This information can be used to determine the vulnerability of multi-storey RC buildings to various external explosion scenarios and designing buildings to resist blast loads.

复杂介质边界元法数值模拟研究

A major impetus to study the rough surface and complex structure in near surface model is because accuracy of seismic observation and geophysical prospecting can be improved. Wave theory study about fluid-satuated porous media has important significance for some scientific problems, such as explore underground resources, study of earth's internal structure, and structure response of multi-phase porous soil under dynamic and seismic effect. Seismic wave numerical modeling is one of the effective methods which understand seismic propagation rules in complex media. As a numerical simulation method, boundary element methods had been widely used in seismic wave field study. This paper mainly studies randomly rough surface scattering which used some approximation solutions based on boundary element method. In addition, I developed a boundary element solution for fluid saturated porous media. In this paper, we used boundary element methods which based on integral expression of wave equation to study the free rough surface scattering effects of Kirchhoff approximation method, Perturbation approximation method, Rytov approximation method and Born series approximation method. Gaussian spectrum model of randomly rough surfaces was chosen as the benchmark model. The approximation methods result were compared with exact results which obtained by boundary element methods, we study that the above approximation methods were applicable how rough surfaces and it is founded that this depends on and ( here is the wavenumber of the incident field, is the RMS height and is the surface correlation length ). In general, Kirchhoff approximation which ignores multiple scatterings between any two surface points has been considered valid for the large-scale roughness components. Perturbation theory based on Taylor series expansion is valid for the small-scale roughness components, as and are .Tests with the Gaussian topographies show that the Rytov approximation methods improves the Kirchhoff approximation in both amplitude and phase but at the cost of an extra treatment of transformation for the wave fields. The realistic methods for the multiscale surfaces come with the Born series approximation and the second-order Born series approximation might be sufficient to guarantee the accuracy of randomly rough surfaces. It could be an appropriate choice that a complex rough surface can be divided into large-, medium-, and small-scale roughness components with their scattering features be studied by the Kirchhoff or Rytov phase approximations, the Born series approximation, and the perturbation theory, respectively. For this purpose, it is important to select appropriate parameters that separate these different scale roughness components to guarantee the divided surfaces satisfy the physical assumptions of the used approximations, respectively. In addition, in this paper, the boundary element methods are used for solving the porous elastic wave propagation and carry out the numerical simulation. Based on the fluid-saturated porous model, this paper analyses and presents the dynamic equation of elastic wave propagation and boundary integral equation formulation of fluid saturated porous media in frequency domain. The fundamental solutions of the elastic wave equations are obtained according to the similarity between thermoelasticity and poroelasticity. At last, the numerical simulation of the elastic wave propagation in the two-phase isotropic media is carried out by using the boundary element method. The results show that a slow quasi P-wave can be seen in both solid and fluid wave-field synthetic seismograms. The boundary element method is effective and feasible.

Design of novel antituberculosis compounds using graph-theoretical and substructural approaches

The increasing resistance of Mycobacterium tuberculosis to the existing drugs has alarmed the worldwide scientific community. In an attempt to overcome this problem, two models for the design and prediction of new antituberculosis agents were obtained. The first used a mixed approach, containing descriptors based on fragments and the topological substructural molecular design approach (TOPS-MODE) descriptors. The other model used a combination of two-dimensional (2D) and three-dimensional (3D) descriptors. A data set of 167 compounds with great structural variability, 72 of them antituberculosis agents and 95 compounds belonging to other pharmaceutical categories, was analyzed. The first model showed sensitivity, specificity, and accuracy values above 80% and the second one showed values higher than 75% for these statistical indices. Subsequently, 12 structures of imidazoles not included in this study were designed, taking into account the two models. In both cases accuracy was 100%, showing that the methodology in silico developed by us is promising for the rational design of antituberculosis drugs.

Use of self-organizing maps and molecular descriptors to predict the cytotoxic activity of sesquiterpene lactones

Some sesquiterpene lactones (SLs) are the active compounds of a great number of traditionally medicinal plants from the Asteraceae family and possess considerable cytotoxic activity. Several studies in vitro have shown the inhibitory activity against cells derived from human carcinoma of the nasopharynx (KB). Chemical studies showed that the cytotoxic activity is due to the reaction of alpha,beta-unsaturated carbonyl structures of the SLs with thiols, such as cysteine. These studies support the view that SLs inhibit tumour growth by selective alkylation of growth-regulatory biological macromolecules, such as key enzymes, which control cell division, thereby inhibiting a variety of cellular functions, which directs the cells into apoptosis. In this study we investigated a set of 55 different sesquiterpene lactones, represented by 5 skeletons (22 germacranolides, 6 elemanolides, 2 eudesmanolides, 16 guaianolides and nor-derivatives and 9 pseudoguaianolides), in respect to their cytotoxic properties. The experimental results and 3D molecular descriptors were submitted to Kohonen self-organizing map (SOM) to classify (training set) and predict (test set) the cytotoxic activity. From the obtained results, it was concluded that only the geometrical descriptors showed satisfactory values. The Kohonen map obtained after training set using 25 geometrical descriptors shows a very significant match, mainly among the inactive compounds (similar to 84%). Analyzing both groups, the percentage seen is high (83%). The test set shows the highest match, where 89% of the substances had their cytotoxic activity correctly predicted. From these results, important properties for the inhibition potency are discussed for the whole dataset and for subsets of the different structural skeletons. (C) 2008 Elsevier Masson SAS. All rights reserved.

A chemometric study of the 5-HT1A receptor affinities presented by arylpiperazine compounds

Arylpiperazine compounds are promising 5-HT1A receptor ligands that can contribute for accelerating the onset of therapeutic effect of selective serotonin reuptake inhibitors. In the present work, the chemometric methods HCA, PCA, KNN, SIMCA and PLS were employed in order to obtain SAR and QSAR models relating the structures of arylpiperazine compounds to their 5-HT1A receptor affinities. A training set of 52 compounds was used to construct the models and the best ones were obtained with nine topological descriptors. The classification and regression models were externally validated by means of predictions for a test set of 14 compounds and have presented good quality, as verified by the correctness of classifications, in the case of pattern recognition studies, and b, the high correlation coefficients (q(2) = 0.76, r(2) = 0.83) and small prediction errors for the PLS regression. Since the results are in good agreement with previous SAR studies, we can suggest that these findings can help in the search for 5-HT1A receptor ligands that are able to improve antidepressant treatment. (c) 2007 Elsevier Masson SAS. All rights reserved.

The non-ideal problem behavior using a dynamic vibration absorber with nonlinear essential stiffness and timedependent damping properties

The purpose of this study is to develop a dynamic vibration absorber using viscoelastic material with nonlinear essential stiffness and time-dependent damping properties for a non-ideal vibrating system with Sommerfeld effect, resonance capture, and jump phenomenon. The absorber is a mass-bar subsystem that consists of a viscoelastic bar with memory attached to mass, in which the internal dissipative forces depend on current, deformations, and its operational frequency varies with limited temperature. The non-ideal vibrating system consists of a linear (nonlinear) oscillator (plane frame structure) under excitation, via spring connector, of a DC-motor with limited power supply. A viscoelastic dynamic absorber modeled with elastic stiffness essentially nonlinearities was developed to further reduce the Sommerfeld effect and the response of the structure. The numerical results show the performance of the absorber on the non-ideal system response through the resonance curves, time histories, and Poincarésections. Furthermore, the structure responses using the viscoelastic damper with and without memory were studied. © IMechE 2012.

Sesquiterpene Lactones with Anti-Hepatitis C Virus Activity Using Molecular Descriptors

Hepatitis C is a worldwide public health problem. The available therapies are limited by their partial effectiveness and with meaningful side-effects. Sesquiterpene lactones (SLs) are a group of natural products with a wide variety of chemical structures and biological activities associated. There are few studies about the influence of the molecular structure of SLs for the anti-hepatitis C virus activity. In the present work, SLs are investigated in a subgenomic RNA replicon assay system and were analyzed using multiple linear regression along with self-organizing maps with DRAGON descriptors in order to identify the structural requirements for their biological activity and to predict the inhibitory potency of SLs. Characteristics such as stereochemistry and electronic effects demonstrated to be important for their anti-HCV activity, and the SOM produced a clear separation betwenn active and inactive compounds. Therefore, it is possible to use this map as a filter for virtual screening to predict the anti-HCV activity of SLs.

Groundwater table response to sea level rise and its impact on pavement structure

It has been predicted that sea level will rise about 0.8 m by 2100. Consequently, seawater can intrude into the coastal aquifers and change the level of groundwater table. A raise in groundwater table due to seawater intrusion threats the coastal infrastructure such as road pavements. The mechanical properties of subgrade materials will change due to elevated rise of groundwater table, leading to pavement weakening and decreasing the subgrade strength and stiffness. This paper presents an assessment of the vulnerability of subgrade in coastal areas to change in groundwater table due to sea-level rise. A simple bathtub approach is applied for estimating the groundwater level changes according to sea-level rise. Then the effect of groundwater level changes on the soil water content (SWC) of a single column of fine-sand soil is simulated using MIKE SHE. The impact of an increase in moisture content on subgrade strength/stiffness is assessed for a number of scenarios.