Temperature and velocity conditions of air flow in vertical channel of hinged ventilated facade of a multistory building.

NASA Astrophysics Data System (ADS)

Statsenko, Elena; Ostrovaia, Anastasia; Pigurin, Andrey

2018-03-01

This article considers the influence of the building's tallness and the presence of mounting grooved lines on the parameters of heat transfer in the gap of a hinged ventilated facade. A numerical description of the processes occurring in a heat-gravitational flow is given. The average velocity and temperature of the heat-gravitational flow of a structure with open and sealed rusts are determined with unchanged geometric parameters of the gap. The dependence of the parameters influencing the thermomechanical characteristics of the enclosing structure is derived depending on the internal parameters of the system. Physical modeling of real multistory structures is performed by projecting actual parameters onto a reduced laboratory model (scaling).

The role of structural parameters in DNA cyclization

DOE PAGES

Alexandrov, Ludmil B.; Bishop, Alan R.; Rasmussen, Kim O.; ...

2016-02-04

The intrinsic bendability of DNA plays an important role with relevance for myriad of essential cellular mechanisms. The flexibility of a DNA fragment can be experimentally and computationally examined by its propensity for cyclization, quantified by the Jacobson-Stockmayer J factor. In this paper, we use a well-established coarse-grained three-dimensional model of DNA and seven distinct sets of experimentally and computationally derived conformational parameters of the double helix to evaluate the role of structural parameters in calculating DNA cyclization.

High resolution magnetic resonance imaging of the calcaneus: age-related changes in trabecular structure and comparison with dual X-ray absorptiometry measurements

NASA Technical Reports Server (NTRS)

Ouyang, X.; Selby, K.; Lang, P.; Engelke, K.; Klifa, C.; Fan, B.; Zucconi, F.; Hottya, G.; Chen, M.; Majumdar, S.;

Confocal arthroscopy-based patient-specific constitutive models of cartilaginous tissues - II: prediction of reaction force history of meniscal cartilage specimens.

PubMed

Taylor, Zeike A; Kirk, Thomas B; Miller, Karol

2007-10-01

The theoretical framework developed in a companion paper (Part I) is used to derive estimates of mechanical response of two meniscal cartilage specimens. The previously developed framework consisted of a constitutive model capable of incorporating confocal image-derived tissue microstructural data. In the present paper (Part II) fibre and matrix constitutive parameters are first estimated from mechanical testing of a batch of specimens similar to, but independent from those under consideration. Image analysis techniques which allow estimation of tissue microstructural parameters form confocal images are presented. The constitutive model and image-derived structural parameters are then used to predict the reaction force history of the two meniscal specimens subjected to partially confined compression. The predictions are made on the basis of the specimens' individual structural condition as assessed by confocal microscopy and involve no tuning of material parameters. Although the model does not reproduce all features of the experimental curves, as an unfitted estimate of mechanical response the prediction is quite accurate. In light of the obtained results it is judged that more general non-invasive estimation of tissue mechanical properties is possible using the developed framework.

Computational Algorithms or Identification of Distributed Parameter Systems

DTIC Science & Technology

1993-04-24

delay-differential equations, Volterra integral equations, and partial differential equations with memory terms . In particular we investigated a...tested for estimating parameters in a Volterra integral equation arising from a viscoelastic model of a flexible structure with Boltzmann damping. In...particular, one of the parameters identified was the order of the derivative in Volterra integro-differential equations containing fractional

On Theoretical Limits of Dynamic Model Updating Using a Sensitivity-Based Approach

NASA Astrophysics Data System (ADS)

GOLA, M. M.; SOMÀ, A.; BOTTO, D.

2001-07-01

The present work deals with the determination of the newly discovered conditions necessary for model updating with the eigensensitivity approach. The treatment concerns the maximum number of identifiable parameters regarding the structure of the eigenvectors derivatives. A mathematical demonstration is based on the evaluation of the rank of the least-squares matrix and produces the algebraic limiting conditions. Numerical application to a lumped parameter structure is employed to validate the mathematical limits taking into account different subsets of mode shapes. The demonstration is extended to the calculation of the eigenvector derivatives with both the Fox and Kapoor, and Nelson methods. III conditioning of the least-squares sensitivity matrix is revealed through the covariance jump.

Finite Nuclei in the Quark-Meson Coupling Model.

PubMed

Stone, J R; Guichon, P A M; Reinhard, P G; Thomas, A W

2016-03-04

We report the first use of the effective quark-meson coupling (QMC) energy density functional (EDF), derived from a quark model of hadron structure, to study a broad range of ground state properties of even-even nuclei across the periodic table in the nonrelativistic Hartree-Fock+BCS framework. The novelty of the QMC model is that the nuclear medium effects are treated through modification of the internal structure of the nucleon. The density dependence is microscopically derived and the spin-orbit term arises naturally. The QMC EDF depends on a single set of four adjustable parameters having a clear physics basis. When applied to diverse ground state data the QMC EDF already produces, in its present simple form, overall agreement with experiment of a quality comparable to a representative Skyrme EDF. There exist, however, multiple Skyrme parameter sets, frequently tailored to describe selected nuclear phenomena. The QMC EDF set of fewer parameters, derived in this work, is not open to such variation, chosen set being applied, without adjustment, to both the properties of finite nuclei and nuclear matter.

Comparative pharmacodynamic analysis of imidazoline compounds using rat model of ocular mydriasis with a test of quantitative structure-activity relationships.

PubMed

Raczak-Gutknecht, Joanna; Nasal, Antoni; Frąckowiak, Teresa; Kornicka, Anita; Sączewski, Franciszek; Wawrzyniak, Renata; Kubik, Łukasz; Kaliszan, Roman

2017-09-10

Imidazol(in)e derivatives, having the chemical structure similar to clonidine, exert diverse pharmacological activities connected with their interactions with alpha2-adrenergic receptors, e.g. hypotension, bradycardia, sedation as well as antinociceptive, anxiolytic, antiarrhythmic, muscle relaxant and mydriatic effects. The mechanism of pupillary dilation observed after systemic administration of imidazol(in)es to rats, mice and cats depends on the stimulation of postsynaptic alpha2-adrenoceptors within the brain. It was proved that the central nervous system (CNS)-localized I1-imidazoline receptors are not engaged in those effects. It appeared interesting to analyze the CNS-mediated pharmacodynamics of imidazole(in)e agents in terms of their chromatographic and calculation chemistry-derived parameters. In the present study a systematic determination and comparative pharmacometric analysis of mydriatic effects in rats were performed on a series of 20 imidazol(in)e agents, composed of the well-known drugs and of the substances used in experimental pharmacology. The eye pupil dilatory activities of the compounds were assessed in anesthetized Wistar rats according to the established Koss method. Among twenty imidazol(in)e derivatives studied, 18 produced diverse dose-dependent mydriatic effects. In the quantitative structure-activity relationships (QSAR) analysis, the pharmacological data (half maximum mydriatic effect - ED 50 in μmol/kg) were considered along with the structural parameters of the agents from molecular modeling. The theoretically calculated lipophilicity parameters, CLOGP, of imidazol(in)es, as well as their lipophilicity parameters from HPLC, logk w , were also considered. The attempts to derive statistically significant QSAR equations for a full series of the agents under study were unsuccessful. However, for a subgroup of eight apparently structurally related imidazol(in)es a significant relationship between log(1/ED 50 ) and logk w values was obtained. The lack of "predictive" QSAR for the whole series of the structurally diverse agents is probably due to a complex mechanism of the ligand-alpha2-adrenergic receptor interactions, which are predominantly of a highly structurally specific polar nature. Such interactions are difficult to quantify with the established chemical structural descriptors, contrary to the less specific, molecular bulkiness-related interactions. Copyright © 2017 Elsevier B.V. All rights reserved.

Analysis and synthesis of bianisotropic metasurfaces by using analytical approach based on equivalent parameters

NASA Astrophysics Data System (ADS)

Danaeifar, Mohammad; Granpayeh, Nosrat

2018-03-01

An analytical method is presented to analyze and synthesize bianisotropic metasurfaces. The equivalent parameters of metasurfaces in terms of meta-atom properties and other specifications of metasurfaces are derived. These parameters are related to electric, magnetic, and electromagnetic/magnetoelectric dipole moments of the bianisotropic media, and they can simplify the analysis of complicated and multilayer structures. A metasurface of split ring resonators is studied as an example demonstrating the proposed method. The optical properties of the meta-atom are explored, and the calculated polarizabilities are applied to find the reflection coefficient and the equivalent parameters of the metasurface. Finally, a structure consisting of two metasurfaces of the split ring resonators is provided, and the proposed analytical method is applied to derive the reflection coefficient. The validity of this analytical approach is verified by full-wave simulations which demonstrate good accuracy of the equivalent parameter method. This method can be used in the analysis and synthesis of bianisotropic metasurfaces with different materials and in different frequency ranges by considering electric, magnetic, and electromagnetic/magnetoelectric dipole moments.

Intra-Sensor Variability Study of two BLS 900 Scintillometers

NASA Astrophysics Data System (ADS)

Thiem, Christina; Mauder, Matthias; Chwala, Christian; Bernhardt, Matthias; Kunstmann, Harald; Schulz, Karsten

2017-04-01

The latent heat flux is an important validation parameter for satellite measurements and a wide variety of hydrological and meteorological numerical models. Scintillometers can provide references for such validations due to their ability to spatially integrate turbulent fluxes. Large-aperture near-infrared scintillometers are capable of determining spatial averages of the structure parameter of temperature and the sensible heat flux over path lengths up to 5 km. One way to derive both sensible and latent heat flux is to use a combined optical and microwave scintillometer system. With only an optical scintillometer and additional measurements of ground heat flux and net radiation, the latent heat flux can be calculated from the residual of the energy balance. Studies have shown, however, that in certain cases measurements from the same types of scintillometers differ due to minute differences in construction. In order to prove the robustness of the measurements of two near-infrared scintillometers for future studies, we compared their observations and validated them by comparison to the sensible heat flux derived from an eddy covariance system. In this study two boundary layer scintillometers (BLS; BLS900, Scintec, Rottenburg, Germany) were installed in a central European valley as part of the TERENO preAlpine observatory during the years 2013 and 2015. An independent measurement of the sensible and latent heat flux was obtained from a permanent eddy covariance system installed in the vicinity of the scintillometer path. The structure parameter of the refractive index and average sensible heat fluxes of both BLS units were compared with each other. In general, the BLS structure parameters correlated very well and the high correlation between the BLS-derived sensible heat fluxes and the eddy covariance-derived sensible heat fluxes encouraged further application of these scintillometers in separate experiments.

Visual exploration of parameter influence on phylogenetic trees.

PubMed

Hess, Martin; Bremm, Sebastian; Weissgraeber, Stephanie; Hamacher, Kay; Goesele, Michael; Wiemeyer, Josef; von Landesberger, Tatiana

2014-01-01

Evolutionary relationships between organisms are frequently derived as phylogenetic trees inferred from multiple sequence alignments (MSAs). The MSA parameter space is exponentially large, so tens of thousands of potential trees can emerge for each dataset. A proposed visual-analytics approach can reveal the parameters' impact on the trees. Given input trees created with different parameter settings, it hierarchically clusters the trees according to their structural similarity. The most important clusters of similar trees are shown together with their parameters. This view offers interactive parameter exploration and automatic identification of relevant parameters. Biologists applied this approach to real data of 16S ribosomal RNA and protein sequences of ion channels. It revealed which parameters affected the tree structures. This led to a more reliable selection of the best trees.

Novel Co(II) phthalocyanines of extended periphery and their water-soluble derivatives. Synthesis, spectral properties and catalytic activity

NASA Astrophysics Data System (ADS)

Filippova, Anna; Vashurin, Artur; Znoyko, Serafima; Kuzmin, Ilya; Razumov, Mikhail; Chernova, Alena; Shaposhnikov, Gennady; Koifman, Oscar

2017-12-01

Novel complexes of cobalt and copper with substituted phthalocyanines were synthesized and characterized. Their water-soluble derivatives were obtained by sulfonation under mild conditions and structurally proved. Aggregation equilibrium in water mediums was shown and influence of geometrical and electron parameters of macroheterocycle peripheral substituents on these processes was established. Catalytic activity upon liquid-phase oxidation of N,N-diethylcarbamodithiolate to thiuram E was studied. Kinetic parameters of substrate oxidation in presence of cobalt phthalocyanines were considered.

Fractal Model of Fission Product Release in Nuclear Fuel

NASA Astrophysics Data System (ADS)

Stankunas, Gediminas

2012-09-01

A model of fission gas migration in nuclear fuel pellet is proposed. Diffusion process of fission gas in granular structure of nuclear fuel with presence of inter-granular bubbles in the fuel matrix is simulated by fractional diffusion model. The Grunwald-Letnikov derivative parameter characterizes the influence of porous fuel matrix on the diffusion process of fission gas. A finite-difference method for solving fractional diffusion equations is considered. Numerical solution of diffusion equation shows correlation of fission gas release and Grunwald-Letnikov derivative parameter. Calculated profile of fission gas concentration distribution is similar to that obtained in the experimental studies. Diffusion of fission gas is modeled for real RBMK-1500 fuel operation conditions. A functional dependence of Grunwald-Letnikov derivative parameter with fuel burn-up is established.

Bone volume fraction and structural parameters for estimation of mechanical stiffness and failure load of human cancellous bone samples; in-vitro comparison of ultrasound transit time spectroscopy and X-ray μCT.

PubMed

Alomari, Ali Hamed; Wille, Marie-Luise; Langton, Christian M

2018-02-01

Conventional mechanical testing is the 'gold standard' for assessing the stiffness (N mm -1 ) and strength (MPa) of bone, although it is not applicable in-vivo since it is inherently invasive and destructive. The mechanical integrity of a bone is determined by its quantity and quality; being related primarily to bone density and structure respectively. Several non-destructive, non-invasive, in-vivo techniques have been developed and clinically implemented to estimate bone density, both areal (dual-energy X-ray absorptiometry (DXA)) and volumetric (quantitative computed tomography (QCT)). Quantitative ultrasound (QUS) parameters of velocity and attenuation are dependent upon both bone quantity and bone quality, although it has not been possible to date to transpose one particular QUS parameter into separate estimates of quantity and quality. It has recently been shown that ultrasound transit time spectroscopy (UTTS) may provide an accurate estimate of bone density and hence quantity. We hypothesised that UTTS also has the potential to provide an estimate of bone structure and hence quality. In this in-vitro study, 16 human femoral bone samples were tested utilising three techniques; UTTS, micro computed tomography (μCT), and mechanical testing. UTTS was utilised to estimate bone volume fraction (BV/TV) and two novel structural parameters, inter-quartile range of the derived transit time (UTTS-IQR) and the transit time of maximum proportion of sonic-rays (TTMP). μCT was utilised to derive BV/TV along with several bone structure parameters. A destructive mechanical test was utilised to measure the stiffness and strength (failure load) of the bone samples. BV/TV was calculated from the derived transit time spectrum (TTS); the correlation coefficient (R 2 ) with μCT-BV/TV was 0.885. For predicting mechanical stiffness and strength, BV/TV derived by both μCT and UTTS provided the strongest correlation with mechanical stiffness (R 2 =0.567 and 0.618 respectively) and mechanical strength (R 2 =0.747 and 0.736 respectively). When respective structural parameters were incorporated to BV/TV, multiple regression analysis indicated that none of the μCT histomorphometric parameters could improve the prediction of mechanical stiffness and strength, while for UTTS, adding TTMP to BV/TV increased the prediction of mechanical stiffness to R 2 =0.711 and strength to R 2 =0.827. It is therefore envisaged that UTTS may have the ability to estimate BV/TV along with providing an improved prediction of osteoporotic fracture risk, within routine clinical practice in the future. Copyright © 2017 Elsevier Inc. All rights reserved.

An Analytical Solution for Transient Thermal Response of an Insulated Structure

NASA Technical Reports Server (NTRS)

Blosser, Max L.

2012-01-01

An analytical solution was derived for the transient response of an insulated aerospace vehicle structure subjected to a simplified heat pulse. This simplified problem approximates the thermal response of a thermal protection system of an atmospheric entry vehicle. The exact analytical solution is solely a function of two non-dimensional parameters. A simpler function of these two parameters was developed to approximate the maximum structural temperature over a wide range of parameter values. Techniques were developed to choose constant, effective properties to represent the relevant temperature and pressure-dependent properties for the insulator and structure. A technique was also developed to map a time-varying surface temperature history to an equivalent square heat pulse. Using these techniques, the maximum structural temperature rise was calculated using the analytical solutions and shown to typically agree with finite element simulations within 10 to 20 percent over the relevant range of parameters studied.

Multi-scale predictive modeling of nano-material and realistic electron devices

NASA Astrophysics Data System (ADS)

Palaria, Amritanshu

Among the challenges faced in further miniaturization of electronic devices, heavy influence of the detailed atomic configuration of the material(s) involved, which often differs significantly from that of the bulk material(s), is prominent. Device design has therefore become highly interrelated with material engineering at the atomic level. This thesis aims at outlining, with examples, a multi-scale simulation procedure that allows one to integrate material and device aspects of nano-electronic design to predict behavior of novel devices with novel material. This is followed in four parts: (1) An approach that combines a higher time scale reactive force field analysis with density functional theory to predict structure of new material is demonstrated for the first time for nanowires. Novel stable structures for very small diameter silicon nanowires are predicted. (2) Density functional theory is used to show that the new nanowire structures derived in 1 above have properties different from diamond core wires even though the surface bonds in some may be similar to the surface of bulk silicon. (3) Electronic structure of relatively large-scale germanium sections of realistically strained Si/strained Ge/ strained Si nanowire heterostructures is computed using empirical tight binding and it is shown that the average non-homogeneous strain in these structures drives their interesting non-conventional electronic characteristics such as hole effective masses which decrease as the wire cross-section is reduced. (4) It is shown that tight binding, though empirical in nature, is not necessarily limited to the material and atomic structure for which the parameters have been empirically derived, but that simple changes may adapt the derived parameters to new bond environments. Si (100) surface electronic structure is obtained from bulk Si parameters.

Molecular surface area based predictive models for the adsorption and diffusion of disperse dyes in polylactic acid matrix.

PubMed

Xu, Suxin; Chen, Jiangang; Wang, Bijia; Yang, Yiqi

2015-11-15

Two predictive models were presented for the adsorption affinities and diffusion coefficients of disperse dyes in polylactic acid matrix. Quantitative structure-sorption behavior relationship would not only provide insights into sorption process, but also enable rational engineering for desired properties. The thermodynamic and kinetic parameters for three disperse dyes were measured. The predictive model for adsorption affinity was based on two linear relationships derived by interpreting the experimental measurements with molecular structural parameters and compensation effect: ΔH° vs. dye size and ΔS° vs. ΔH°. Similarly, the predictive model for diffusion coefficient was based on two derived linear relationships: activation energy of diffusion vs. dye size and logarithm of pre-exponential factor vs. activation energy of diffusion. The only required parameters for both models are temperature and solvent accessible surface area of the dye molecule. These two predictive models were validated by testing the adsorption and diffusion properties of new disperse dyes. The models offer fairly good predictive ability. The linkage between structural parameter of disperse dyes and sorption behaviors might be generalized and extended to other similar polymer-penetrant systems. Copyright © 2015 Elsevier Inc. All rights reserved.

Influence of the Structure of Molecules of Derivatives of 1,2,4-Triazole and 1,2,4-Triazine on Chromatographic Retention Under Conditions of Reversed Phase HPLC

NASA Astrophysics Data System (ADS)

Karaseva, I. N.; Karasev, M. O.; Nechaeva, O. N.; Kurbatova, S. V.

2018-07-01

The dependence of the chromatographic retention of 1,2,4-triazine and 1,2,4-triazole derivatives from water-acetonitrile solutions over octadecyl silica on the structure of sorbate molecules is studied. The effect the physicochemical parameters and topology of heterocycle molecules have on the retention characteristics under RP HPLC conditions is analyzed.

Realization of a mixed-symmetry superconducting gap in correlated organic metals

NASA Astrophysics Data System (ADS)

Altmeyer, Michaela; Guterding, Daniel; Jeschke, Harald O.; Diehl, Sandra; Methfessel, Torsten; Tutsch, Ulrich; Schubert, Harald; Lang, Michael; Müller, Jens; Huth, Michael; Jourdan, Martin; Elmers, Hans-Joachim; Valenti, Roser

Recent scanning tunneling spectroscopy measurements on the organic charge tranfer salt κ-(BEDT-TTF)2Cu[N(CN)2]Br show clear evidence of a highly anisotropic gap structure. Based on an ab initio derived model Hamiltonian we employ random phase approximation spin fluctuation theory yielding a composite order parameter of (extended) s+dx2-y2 symmetry. Taking explicitly also the shape of the Fermi surface into account we calculate STS spectra that are in excellent agreement to the experimental observations [1]. Moreover we determine the minimal tight binding model to describe the general lattice structure of these compounds accurately and generate a phase diagram for the gap symmetry by varying the hopping parameters. Based on ab initio derived parameter sets we predict the gap symmetry of other superconducting κ charge transfer salts. This work was supported by Deutsche Forschungsgemeinschaft under Grant No. SFB/TR 49.

A phase transition in energy-filtered RNA secondary structures.

PubMed

Han, Hillary S W; Reidys, Christian M

2012-10-01

In this article we study the effect of energy parameters on minimum free energy (mfe) RNA secondary structures. Employing a simplified combinatorial energy model that is only dependent on the diagram representation and is not sequence-specific, we prove the following dichotomy result. Mfe structures derived via the Turner energy parameters contain only finitely many complex irreducible substructures, and just minor parameter changes produce a class of mfe structures that contain a large number of small irreducibles. We localize the exact point at which the distribution of irreducibles experiences this phase transition from a discrete limit to a central limit distribution and, subsequently, put our result into the context of quantifying the effect of sparsification of the folding of these respective mfe structures. We show that the sparsification of realistic mfe structures leads to a constant time and space reduction, and that the sparsification of the folding of structures with modified parameters leads to a linear time and space reduction. We, furthermore, identify the limit distribution at the phase transition as a Rayleigh distribution.

Incorporation of nonlinear thermorheological complexity into the phenomenologies of structural relaxation.

PubMed

Hodge, Ian M

2005-09-22

A distribution of activation energies is introduced into the nonlinear Adam-Gibbs ("Hodge-Scherer") phenomenology for structural relaxation. The resulting dependencies of the stretched exponential beta parameter on thermodynamic temperature and fictive temperature (nonlinear thermorheological complexity) are derived. No additional adjustable parameters are introduced, and contact is made with the predictions of the random first-order transition theory of aging of Lubchenko and Wolynes [J. Chem. Physics121, 2852 (2004)].

The physical and biological basis of quantitative parameters derived from diffusion MRI

PubMed Central

2012-01-01

Diffusion magnetic resonance imaging is a quantitative imaging technique that measures the underlying molecular diffusion of protons. Diffusion-weighted imaging (DWI) quantifies the apparent diffusion coefficient (ADC) which was first used to detect early ischemic stroke. However this does not take account of the directional dependence of diffusion seen in biological systems (anisotropy). Diffusion tensor imaging (DTI) provides a mathematical model of diffusion anisotropy and is widely used. Parameters, including fractional anisotropy (FA), mean diffusivity (MD), parallel and perpendicular diffusivity can be derived to provide sensitive, but non-specific, measures of altered tissue structure. They are typically assessed in clinical studies by voxel-based or region-of-interest based analyses. The increasing recognition of the limitations of the diffusion tensor model has led to more complex multi-compartment models such as CHARMED, AxCaliber or NODDI being developed to estimate microstructural parameters including axonal diameter, axonal density and fiber orientations. However these are not yet in routine clinical use due to lengthy acquisition times. In this review, I discuss how molecular diffusion may be measured using diffusion MRI, the biological and physical bases for the parameters derived from DWI and DTI, how these are used in clinical studies and the prospect of more complex tissue models providing helpful micro-structural information. PMID:23289085

Study of the zinc-silver oxide battery system

NASA Technical Reports Server (NTRS)

Nanis, L.

1973-01-01

Theoretical and experimental models for the evaluation of current distribution in flooded, porous electrodes are discussed. An approximation for the local current distribution function was derived for conditions of a linear overpotential, a uniform concentration, and a very conductive matrix. By considering the porous electrode to be an analog of chemical catalyst structures, a dimensionless performance parameter was derived from the approximated current distribution function. In this manner the electrode behavior was characterized in terms of an electrochemical Thiele parameter and an effectiveness factor. It was shown that the electrochemical engineering approach makes possible the organizations of theoretical descriptions and of practical experience in the form of dimensionless parameters, such as the electrochemical Thiele parameters, and hence provides useful information for the design of new electrochemical systems.

Electro-optical parameters of bond polarizability model for aluminosilicates.

PubMed

Smirnov, Konstantin S; Bougeard, Daniel; Tandon, Poonam

2006-04-06

Electro-optical parameters (EOPs) of bond polarizability model (BPM) for aluminosilicate structures were derived from quantum-chemical DFT calculations of molecular models. The tensor of molecular polarizability and the derivatives of the tensor with respect to the bond length are well reproduced with the BPM, and the EOPs obtained are in a fair agreement with available experimental data. The parameters derived were found to be transferable to larger molecules. This finding suggests that the procedure used can be applied to systems with partially ionic chemical bonds. The transferability of the parameters to periodic systems was tested in molecular dynamics simulation of the polarized Raman spectra of alpha-quartz. It appeared that the molecular Si-O bond EOPs failed to reproduce the intensity of peaks in the spectra. This limitation is due to large values of the longitudinal components of the bond polarizability and its derivative found in the molecular calculations as compared to those obtained from periodic DFT calculations of crystalline silica polymorphs by Umari et al. (Phys. Rev. B 2001, 63, 094305). It is supposed that the electric field of the solid is responsible for the difference of the parameters. Nevertheless, the EOPs obtained can be used as an initial set of parameters for calculations of polarizability related characteristics of relevant systems in the framework of BPM.

Lithology-derived structure classification from the joint interpretation of magnetotelluric and seismic models

USGS Publications Warehouse

Bedrosian, P.A.; Maercklin, N.; Weckmann, U.; Bartov, Y.; Ryberg, T.; Ritter, O.

2007-01-01

Magnetotelluric and seismic methods provide complementary information about the resistivity and velocity structure of the subsurface on similar scales and resolutions. No global relation, however, exists between these parameters, and correlations are often valid for only a limited target area. Independently derived inverse models from these methods can be combined using a classification approach to map geologic structure. The method employed is based solely on the statistical correlation of physical properties in a joint parameter space and is independent of theoretical or empirical relations linking electrical and seismic parameters. Regions of high correlation (classes) between resistivity and velocity can in turn be mapped back and re-examined in depth section. The spatial distribution of these classes, and the boundaries between them, provide structural information not evident in the individual models. This method is applied to a 10 km long profile crossing the Dead Sea Transform in Jordan. Several prominent classes are identified with specific lithologies in accordance with local geology. An abrupt change in lithology across the fault, together with vertical uplift of the basement suggest the fault is sub-vertical within the upper crust. ?? 2007 The Authors Journal compilation ?? 2007 RAS.

Development of hazard-compatible building fragility and vulnerability models

USGS Publications Warehouse

Karaca, E.; Luco, N.

2008-01-01

We present a methodology for transforming the structural and non-structural fragility functions in HAZUS into a format that is compatible with conventional seismic hazard analysis information. The methodology makes use of the building capacity (or pushover) curves and related building parameters provided in HAZUS. Instead of the capacity spectrum method applied in HAZUS, building response is estimated by inelastic response history analysis of corresponding single-degree-of-freedom systems under a large number of earthquake records. Statistics of the building response are used with the damage state definitions from HAZUS to derive fragility models conditioned on spectral acceleration values. Using the developed fragility models for structural and nonstructural building components, with corresponding damage state loss ratios from HAZUS, we also derive building vulnerability models relating spectral acceleration to repair costs. Whereas in HAZUS the structural and nonstructural damage states are treated as if they are independent, our vulnerability models are derived assuming "complete" nonstructural damage whenever the structural damage state is complete. We show the effects of considering this dependence on the final vulnerability models. The use of spectral acceleration (at selected vibration periods) as the ground motion intensity parameter, coupled with the careful treatment of uncertainty, makes the new fragility and vulnerability models compatible with conventional seismic hazard curves and hence useful for extensions to probabilistic damage and loss assessment.

RNA Thermodynamic Structural Entropy

PubMed Central

Garcia-Martin, Juan Antonio; Clote, Peter

2015-01-01

Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs). However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE) element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner’99 and Turner’04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http://bioinformatics.bc.edu/clotelab/RNAentropy, including source code and ancillary programs. PMID:26555444

RNA Thermodynamic Structural Entropy.

PubMed

Garcia-Martin, Juan Antonio; Clote, Peter

2015-01-01

Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs). However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE) element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner'99 and Turner'04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http://bioinformatics.bc.edu/clotelab/RNAentropy, including source code and ancillary programs.

Approximate analysis for repeated eigenvalue problems with applications to controls-structure integrated design

NASA Technical Reports Server (NTRS)

Kenny, Sean P.; Hou, Gene J. W.

1994-01-01

A method for eigenvalue and eigenvector approximate analysis for the case of repeated eigenvalues with distinct first derivatives is presented. The approximate analysis method developed involves a reparameterization of the multivariable structural eigenvalue problem in terms of a single positive-valued parameter. The resulting equations yield first-order approximations to changes in the eigenvalues and the eigenvectors associated with the repeated eigenvalue problem. This work also presents a numerical technique that facilitates the definition of an eigenvector derivative for the case of repeated eigenvalues with repeated eigenvalue derivatives (of all orders). Examples are given which demonstrate the application of such equations for sensitivity and approximate analysis. Emphasis is placed on the application of sensitivity analysis to large-scale structural and controls-structures optimization problems.

Static shape control for flexible structures

NASA Technical Reports Server (NTRS)

Rodriguez, G.; Scheid, R. E., Jr.

1986-01-01

An integrated methodology is described for defining static shape control laws for large flexible structures. The techniques include modeling, identifying and estimating the control laws of distributed systems characterized in terms of infinite dimensional state and parameter spaces. The models are expressed as interconnected elliptic partial differential equations governing a range of static loads, with the capability of analyzing electromagnetic fields around antenna systems. A second-order analysis is carried out for statistical errors, and model parameters are determined by maximizing an appropriate defined likelihood functional which adjusts the model to observational data. The parameter estimates are derived from the conditional mean of the observational data, resulting in a least squares superposition of shape functions obtained from the structural model.

First- and second-order sensitivity analysis of linear and nonlinear structures

NASA Technical Reports Server (NTRS)

Haftka, R. T.; Mroz, Z.

1986-01-01

This paper employs the principle of virtual work to derive sensitivity derivatives of structural response with respect to stiffness parameters using both direct and adjoint approaches. The computations required are based on additional load conditions characterized by imposed initial strains, body forces, or surface tractions. As such, they are equally applicable to numerical or analytical solution techniques. The relative efficiency of various approaches for calculating first and second derivatives is assessed. It is shown that for the evaluation of second derivatives the most efficient approach is one that makes use of both the first-order sensitivities and adjoint vectors. Two example problems are used for demonstrating the various approaches.

Estimation in SEM: A Concrete Example

ERIC Educational Resources Information Center

Ferron, John M.; Hess, Melinda R.

2007-01-01

A concrete example is used to illustrate maximum likelihood estimation of a structural equation model with two unknown parameters. The fitting function is found for the example, as are the vector of first-order partial derivatives, the matrix of second-order partial derivatives, and the estimates obtained from each iteration of the Newton-Raphson…

EPIC-Simulated and MODIS-Derived Leaf Area Index (LAI) Comparisons Across mMltiple Spatial Scales RSAD Oral Poster based session

EPA Science Inventory

Leaf Area Index (LAI) is an important parameter in assessing vegetation structure for characterizing forest canopies over large areas at broad spatial scales using satellite remote sensing data. However, satellite-derived LAI products can be limited by obstructed atmospheric cond...

Coal liquefaction process streams characterization and evaluation: Analysis of Black Thunder coal and liquefaction products from HRI Bench Unit Run CC-15

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pugmire, R.J.; Solum, M.S.

This study was designed to apply {sup 13}C-nuclear magnetic resonance (NMR) spectrometry to the analysis of direct coal liquefaction process-stream materials. {sup 13}C-NMR was shown to have a high potential for application to direct coal liquefaction-derived samples in Phase II of this program. In this Phase III project, {sup 13}C-NMR was applied to a set of samples derived from the HRI Inc. bench-scale liquefaction Run CC-15. The samples include the feed coal, net products and intermediate streams from three operating periods of the run. High-resolution {sup 13}C-NMR data were obtained for the liquid samples and solid-state CP/MAS {sup 13}C-NMR datamore » were obtained for the coal and filter-cake samples. The {sup 1}C-NMR technique is used to derive a set of twelve carbon structural parameters for each sample (CONSOL Table A). Average molecular structural descriptors can then be derived from these parameters (CONSOL Table B).« less

Airborne-Measured Spatially-Averaged Temperature and Moisture Turbulent Structure Parameters Over a Heterogeneous Surface

NASA Astrophysics Data System (ADS)

Platis, Andreas; Martinez, Daniel; Bange, Jens

2014-05-01

Turbulent structure parameters of temperature and humidity can be derived from scintillometer measurements along horizontal paths of several 100 m to several 10 km. These parameters can be very useful to estimate the vertical turbulent heat fluxes at the surface (applying MOST). However, there are many assumptions required by this method which can be checked using in situ data, e.g. 1) Were CT2 and CQ2 correctly derived from the initial CN2 scintillometer data (structure parameter of density fluctuations or refraction index, respectively)? 2) What is the influence of the surround hetereogeneous surface regarding its footprint and the weighted averaging effect of the scintillometer method 3) Does MOST provide the correct turbulent fluxes from scintillometer data. To check these issues, in situ data from low-level flight measurements are well suited, since research aircraft cover horizontal distances in very short time (Taylor's hypothesis of a frozen turbulence structure can be applyed very likely). From airborne-measured time series the spatial series are calculated and then their structure functions that finally provide the structure parameters. The influence of the heterogeneous surface can be controlled by the definition of certain moving-average window sizes. A very useful instrument for this task are UAVs since they can fly very low and maintain altitude very precisely. However, the data base of such unmanned operations is still quite thin. So in this contribution we want to present turbulence data obtained with the Helipod, a turbulence probe hanging below a manned helicopter. The structure parameters of temperature and moisture, CT2 and CQ2, in the lower convective boundary layer were derived from data measured using the Helipod in 2003. The measurements were carried out during the LITFASS03 campaign over a heterogeneous land surface around the boundary-layer field site of the Lindenberg Meteorological Observatory-Richard-Aßmann-Observatory (MOL) of the German Meteorological Service during May and June. The synoptic situation of the analyzed days are fair weather conditions with temperature at about 30, sometimes with previous rain events. The spatial series of CT2 and CQ2 showed considerable variability along the flight path that was caused by surface heterogeneity. Measurement flights were performed in the morning and during noon, allowing for a temporal evaluation of the structure parameters during the day. CT2 indicates a high variability between forest, agricultural landscape and lakes at a flight level of 100 m above ground. CQ2 showed lower variations between the different types of soils. The decrease of CT2 with height as predicted by free-convection scaling was confirmed for the analyzed flights.

Structural and Practical Identifiability Issues of Immuno-Epidemiological Vector-Host Models with Application to Rift Valley Fever.

PubMed

Tuncer, Necibe; Gulbudak, Hayriye; Cannataro, Vincent L; Martcheva, Maia

2016-09-01

In this article, we discuss the structural and practical identifiability of a nested immuno-epidemiological model of arbovirus diseases, where host-vector transmission rate, host recovery, and disease-induced death rates are governed by the within-host immune system. We incorporate the newest ideas and the most up-to-date features of numerical methods to fit multi-scale models to multi-scale data. For an immunological model, we use Rift Valley Fever Virus (RVFV) time-series data obtained from livestock under laboratory experiments, and for an epidemiological model we incorporate a human compartment to the nested model and use the number of human RVFV cases reported by the CDC during the 2006-2007 Kenya outbreak. We show that the immunological model is not structurally identifiable for the measurements of time-series viremia concentrations in the host. Thus, we study the non-dimensionalized and scaled versions of the immunological model and prove that both are structurally globally identifiable. After fixing estimated parameter values for the immunological model derived from the scaled model, we develop a numerical method to fit observable RVFV epidemiological data to the nested model for the remaining parameter values of the multi-scale system. For the given (CDC) data set, Monte Carlo simulations indicate that only three parameters of the epidemiological model are practically identifiable when the immune model parameters are fixed. Alternatively, we fit the multi-scale data to the multi-scale model simultaneously. Monte Carlo simulations for the simultaneous fitting suggest that the parameters of the immunological model and the parameters of the immuno-epidemiological model are practically identifiable. We suggest that analytic approaches for studying the structural identifiability of nested models are a necessity, so that identifiable parameter combinations can be derived to reparameterize the nested model to obtain an identifiable one. This is a crucial step in developing multi-scale models which explain multi-scale data.

Parameters of Models of Structural Transformations in Alloy Steel Under Welding Thermal Cycle

NASA Astrophysics Data System (ADS)

Kurkin, A. S.; Makarov, E. L.; Kurkin, A. B.; Rubtsov, D. E.; Rubtsov, M. E.

2017-05-01

A mathematical model of structural transformations in an alloy steel under the thermal cycle of multipass welding is suggested for computer implementation. The minimum necessary set of parameters for describing the transformations under heating and cooling is determined. Ferritic-pearlitic, bainitic and martensitic transformations under cooling of a steel are considered. A method for deriving the necessary temperature and time parameters of the model from the chemical composition of the steel is described. Published data are used to derive regression models of the temperature ranges and parameters of transformation kinetics in alloy steels. It is shown that the disadvantages of the active visual methods of analysis of the final phase composition of steels are responsible for inaccuracy and mismatch of published data. The hardness of a specimen, which correlates with some other mechanical properties of the material, is chosen as the most objective and reproducible criterion of the final phase composition. The models developed are checked by a comparative analysis of computational results and experimental data on the hardness of 140 alloy steels after cooling at various rates.

Tau lepton polarization in quasielastic neutrino-nucleon scattering

NASA Astrophysics Data System (ADS)

Kuzmin, Konstantin S.; Lyubushkin, Vladimir V.; Naumov, Vadim A.

2005-02-01

We derive structure functions for the quasielastic production of octet baryons in νn and νp interactions and study the polarization of τ leptons produced in the ΔY=0 reactions. Possible impact of the charged second-class currents is investigated by adopting a simple phenomenological parametrization for the nonstandard scalar and tensor nucleon form factors. Our choice of the unknown parameters is made to satisfy the limits obtained in the (anti)neutrino scattering experiments and rigid restrictions derived from the nuclear structure studies.

Prediction of Environmental Impact of High-Energy Materials with Atomistic Computer Simulations

DTIC Science & Technology

2010-11-01

from a training set of compounds. Other methods include Quantitative Struc- ture-Activity Relationship ( QSAR ) and Quantitative Structure-Property...26 28 the development of QSPR/ QSAR models, in contrast to boiling points and critical parameters derived from empirical correlations, to improve...Quadratic Configuration Interaction Singles Doubles QSAR Quantitative Structure-Activity Relationship QSPR Quantitative Structure-Property

Free energy minimization to predict RNA secondary structures and computational RNA design.

PubMed

Churkin, Alexander; Weinbrand, Lina; Barash, Danny

2015-01-01

Determining the RNA secondary structure from sequence data by computational predictions is a long-standing problem. Its solution has been approached in two distinctive ways. If a multiple sequence alignment of a collection of homologous sequences is available, the comparative method uses phylogeny to determine conserved base pairs that are more likely to form as a result of billions of years of evolution than by chance. In the case of single sequences, recursive algorithms that compute free energy structures by using empirically derived energy parameters have been developed. This latter approach of RNA folding prediction by energy minimization is widely used to predict RNA secondary structure from sequence. For a significant number of RNA molecules, the secondary structure of the RNA molecule is indicative of its function and its computational prediction by minimizing its free energy is important for its functional analysis. A general method for free energy minimization to predict RNA secondary structures is dynamic programming, although other optimization methods have been developed as well along with empirically derived energy parameters. In this chapter, we introduce and illustrate by examples the approach of free energy minimization to predict RNA secondary structures.

Bayesian estimation of the transmissivity spatial structure from pumping test data

NASA Astrophysics Data System (ADS)

Demir, Mehmet Taner; Copty, Nadim K.; Trinchero, Paolo; Sanchez-Vila, Xavier

2017-06-01

Estimating the statistical parameters (mean, variance, and integral scale) that define the spatial structure of the transmissivity or hydraulic conductivity fields is a fundamental step for the accurate prediction of subsurface flow and contaminant transport. In practice, the determination of the spatial structure is a challenge because of spatial heterogeneity and data scarcity. In this paper, we describe a novel approach that uses time drawdown data from multiple pumping tests to determine the transmissivity statistical spatial structure. The method builds on the pumping test interpretation procedure of Copty et al. (2011) (Continuous Derivation method, CD), which uses the time-drawdown data and its time derivative to estimate apparent transmissivity values as a function of radial distance from the pumping well. A Bayesian approach is then used to infer the statistical parameters of the transmissivity field by combining prior information about the parameters and the likelihood function expressed in terms of radially-dependent apparent transmissivities determined from pumping tests. A major advantage of the proposed Bayesian approach is that the likelihood function is readily determined from randomly generated multiple realizations of the transmissivity field, without the need to solve the groundwater flow equation. Applying the method to synthetically-generated pumping test data, we demonstrate that, through a relatively simple procedure, information on the spatial structure of the transmissivity may be inferred from pumping tests data. It is also shown that the prior parameter distribution has a significant influence on the estimation procedure, given the non-uniqueness of the estimation procedure. Results also indicate that the reliability of the estimated transmissivity statistical parameters increases with the number of available pumping tests.

Effects of surface roughness and absorption on light propagation in graded-profile waveguides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Danilenko, S S; Osovitskii, A N

2011-06-30

This paper examines the effects of surface roughness and absorption on laser light propagation in graded-profile waveguiding structures. We derive analytical expressions for the scattering and absorption coefficients of guided waves and analyse these coefficients in relation to parameters of the waveguiding structure and the roughness of its boundary. A new approach is proposed to measuring roughness parameters of precision dielectric surfaces. Experimental evidence is presented which supports the main conclusions of the theory. (integraled-optical waweguides)

Mathematical modeling of tetrahydroimidazole benzodiazepine-1-one derivatives as an anti HIV agent

NASA Astrophysics Data System (ADS)

Ojha, Lokendra Kumar

2017-07-01

The goal of the present work is the study of drug receptor interaction via QSAR (Quantitative Structure-Activity Relationship) analysis for 89 set of TIBO (Tetrahydroimidazole Benzodiazepine-1-one) derivatives. MLR (Multiple Linear Regression) method is utilized to generate predictive models of quantitative structure-activity relationships between a set of molecular descriptors and biological activity (IC50). The best QSAR model was selected having a correlation coefficient (r) of 0.9299 and Standard Error of Estimation (SEE) of 0.5022, Fisher Ratio (F) of 159.822 and Quality factor (Q) of 1.852. This model is statistically significant and strongly favours the substitution of sulphur atom, IS i.e. indicator parameter for -Z position of the TIBO derivatives. Two other parameter logP (octanol-water partition coefficient) and SAG (Surface Area Grid) also played a vital role in the generation of best QSAR model. All three descriptor shows very good stability towards data variation in leave-one-out (LOO).

Regularities of the sorption of 1,2,3,4-tetrahydroquinoline derivatives under conditions of reversed phase HPLC

NASA Astrophysics Data System (ADS)

Nekrasova, N. A.; Kurbatova, S. V.; Zemtsova, M. N.

2016-12-01

Regularities of the sorption of 1,2,3,4-tetrahydroquinoline derivatives on octadecylsilyl silica gel and porous graphitic carbon from aqueous acetonitrile solutions were investigated. The effect the molecular structure and physicochemical parameters of the sorbates have on their retention characteristics under conditions of reversed phase HPLC are analyzed.

Structure and reactivity of boron-ate complexes derived from primary and secondary boronic esters.

PubMed

Feeney, Kathryn; Berionni, Guillaume; Mayr, Herbert; Aggarwal, Varinder K

2015-06-05

Boron-ate complexes derived from primary and secondary boronic esters and aryllithiums have been isolated, and the kinetics of their reactions with carbenium ions studied. The second-order rate constants have been used to derive nucleophilicity parameters for the boron-ate complexes, revealing that nucleophilicity increased with (i) electron-donating aromatics on boron, (ii) neopentyl glycol over pinacol boronic esters, and (iii) 12-crown-4 ether.

QSAR, QSPR and QSRR in Terms of 3-D-MoRSE Descriptors for In Silico Screening of Clofibric Acid Analogues.

PubMed

Di Tullio, Maurizio; Maccallini, Cristina; Ammazzalorso, Alessandra; Giampietro, Letizia; Amoroso, Rosa; De Filippis, Barbara; Fantacuzzi, Marialuigia; Wiczling, Paweł; Kaliszan, Roman

2012-07-01

A series of 27 analogues of clofibric acid, mostly heteroarylalkanoic derivatives, have been analyzed by a novel high-throughput reversed-phase HPLC method employing combined gradient of eluent's pH and organic modifier content. The such determined hydrophobicity (lipophilicity) parameters, log kw , and acidity constants, pKa , were subjected to multiple regression analysis to get a QSRR (Quantitative StructureRetention Relationships) and a QSPR (Quantitative Structure-Property Relationships) equation, respectively, describing these pharmacokinetics-determining physicochemical parameters in terms of the calculation chemistry derived structural descriptors. The previously determined in vitro log EC50 values - transactivation activity towards PPARα (human Peroxisome Proliferator-Activated Receptor α) - have also been described in a QSAR (Quantitative StructureActivity Relationships) equation in terms of the 3-D-MoRSE descriptors (3D-Molecule Representation of Structures based on Electron diffraction descriptors). The QSAR model derived can serve for an a priori prediction of bioactivity in vitro of any designed analogue, whereas the QSRR and the QSPR models can be used to evaluate lipophilicity and acidity, respectively, of the compounds, and hence to rational guide selection of structures of proper pharmacokinetics. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Aerodynamic roughness: A simple and alternative metric to detect the seasonality of canopy structure using flux-tower data

NASA Astrophysics Data System (ADS)

Chu, H.; Baldocchi, D. D.

2017-12-01

FLUXNET - the global network of eddy covariance tower sites provides valuable datasets of the direct and in situ measurements of fluxes and ancillary variables that are used across different disciplines and applications. Aerodynamic roughness (i.e., roughness length, zero plane displacement height) are one of the potential parameters that can be derived from flux-tower data and are crucial for the applications of land surface models and flux footprint models. As aerodynamic roughness are tightly associated with canopy structures (e.g., canopy height, leaf area), such parameters could potentially serve as an alternative metric for detecting the change of canopy structure (e.g., change of leaf areas in deciduous ecosystems). This study proposes a simple approach for deriving aerodynamic roughness from flux-tower data, and tests their suitability and robustness in detecting the seasonality of canopy structure. We run tests across a broad range of deciduous forests, and compare the seasonality derived from aerodynamic roughness (i.e., starting and ending dates of leaf-on period and peak-foliage period) against those obtained from remote sensing or in situ leaf area measurements. Our findings show aerodynamic roughness generally captures the timing of changes of leaf areas in deciduous forests. Yet, caution needs to be exercised while interpreting the absolute values of the roughness estimates.

Characterizing the spatial structure of endangered species habitat using geostatistical analysis of IKONOS imagery

USGS Publications Warehouse

Wallace, C.S.A.; Marsh, S.E.

2005-01-01

Our study used geostatistics to extract measures that characterize the spatial structure of vegetated landscapes from satellite imagery for mapping endangered Sonoran pronghorn habitat. Fine spatial resolution IKONOS data provided information at the scale of individual trees or shrubs that permitted analysis of vegetation structure and pattern. We derived images of landscape structure by calculating local estimates of the nugget, sill, and range variogram parameters within 25 ?? 25-m image windows. These variogram parameters, which describe the spatial autocorrelation of the 1-m image pixels, are shown in previous studies to discriminate between different species-specific vegetation associations. We constructed two independent models of pronghorn landscape preference by coupling the derived measures with Sonoran pronghorn sighting data: a distribution-based model and a cluster-based model. The distribution-based model used the descriptive statistics for variogram measures at pronghorn sightings, whereas the cluster-based model used the distribution of pronghorn sightings within clusters of an unsupervised classification of derived images. Both models define similar landscapes, and validation results confirm they effectively predict the locations of an independent set of pronghorn sightings. Such information, although not a substitute for field-based knowledge of the landscape and associated ecological processes, can provide valuable reconnaissance information to guide natural resource management efforts. ?? 2005 Taylor & Francis Group Ltd.

Flying Cages in Traveling Wave Ion Mobility: Influence of the Instrumental Parameters on the Topology of the Host-Guest Complexes

NASA Astrophysics Data System (ADS)

Carroy, Glenn; Lemaur, Vincent; Henoumont, Céline; Laurent, Sophie; De Winter, Julien; De Pauw, Edwin; Cornil, Jérôme; Gerbaux, Pascal

2018-01-01

Supramolecular mass spectrometry has emerged in the last decade as an orthogonal method to access, at the molecular level, the structures of noncovalent complexes extracted from the condensed phase to the rarefied gas phase using electrospray ionization. It is often considered that the soft nature of the ESI source confers to the method the capability to generate structural data comparable to those in the condensed phase. In the present paper, using the ammonium ion/cucurbituril combination as a model system, we investigate using ion mobility and computational chemistry the influence of the instrumental parameters on the topology, i.e., internal versus external association, of gaseous host/guest complex ions. MS and theoretical data are confronted to condensed phase data derived from nuclear magnetic resonance spectroscopy to assess whether the instrumental parameters can play an insidious role when trying to derive condensed phase data from mass spectrometry results. [Figure not available: see fulltext.

Mathematical correlation of modal-parameter-identification methods via system-realization theory

NASA Technical Reports Server (NTRS)

Juang, Jer-Nan

1987-01-01

A unified approach is introduced using system-realization theory to derive and correlate modal-parameter-identification methods for flexible structures. Several different time-domain methods are analyzed and treated. A basic mathematical foundation is presented which provides insight into the field of modal-parameter identification for comparison and evaluation. The relation among various existing methods is established and discussed. This report serves as a starting point to stimulate additional research toward the unification of the many possible approaches for modal-parameter identification.

Galaxy evolution in the densest environments: HST imaging

NASA Astrophysics Data System (ADS)

Jorgensen, Inger

2013-10-01

We propose to process in a consistent fashion all available HST/ACS and WFC3 imaging of seven rich clusters of galaxies at z=1.2-1.6. The clusters are part of our larger project aimed at constraining models for galaxy evolution in dense environments from observations of stellar populations in rich z=1.2-2 galaxy clusters. The main objective is to establish the star formation {SF} history and structural evolution over this epoch during which large changes in SF rates and galaxy structure are expected to take place in cluster galaxies.The observational data required to meet our main objective are deep HST imaging and high S/N spectroscopy of individual cluster members. The HST imaging already exists for the seven rich clusters at z=1.2-1.6 included in this archive proposal. However, the data have not been consistently processed to derive colors, magnitudes, sizes and morphological parameters for all potential cluster members bright enough to be suitable for spectroscopic observations with 8-m class telescopes. We propose to carry out this processing and make all derived parameters publicly available. We will use the parameters derived from the HST imaging to {1} study the structural evolution of the galaxies, {2} select clusters and galaxies for spectroscopic observations, and {3} use the photometry and spectroscopy together for a unified analysis aimed at the SF history and structural changes. The analysis will also utilize data from the Gemini/HST Cluster Galaxy Project, which covers rich clusters at z=0.2-1.0 and for which we have similar HST imaging and high S/N spectroscopy available.

A Case Study on the Application of a Structured Experimental Method for Optimal Parameter Design of a Complex Control System

NASA Technical Reports Server (NTRS)

Torres-Pomales, Wilfredo

2015-01-01

This report documents a case study on the application of Reliability Engineering techniques to achieve an optimal balance between performance and robustness by tuning the functional parameters of a complex non-linear control system. For complex systems with intricate and non-linear patterns of interaction between system components, analytical derivation of a mathematical model of system performance and robustness in terms of functional parameters may not be feasible or cost-effective. The demonstrated approach is simple, structured, effective, repeatable, and cost and time efficient. This general approach is suitable for a wide range of systems.

Shuttle derived atmospheric density model. Part 1: Comparisons of the various ambient atmospheric source data with derived parameters from the first twelve STS entry flights, a data package for AOTV atmospheric development

NASA Technical Reports Server (NTRS)

Findlay, J. T.; Kelly, G. M.; Troutman, P. A.

1984-01-01

The ambient atmospheric parameter comparisons versus derived values from the first twelve Space Shuttle Orbiter entry flights are presented. Available flights, flight data products, and data sources utilized are reviewed. Comparisons are presented based on remote meteorological measurements as well as two comprehensive models which incorporate latitudinal and seasonal effects. These are the Air Force 1978 Reference Atmosphere and the Marshall Space Flight Center Global Reference Model (GRAM). Atmospheric structure sensible in the Shuttle flight data is shown and discussed. A model for consideration in Aero-assisted Orbital Transfer Vehicle (AOTV) trajectory analysis, proposed to modify the GRAM data to emulate Shuttle experiments.

Effect of two imidazolium derivatives of ionic liquids on the structure and activity of adenosine deaminase.

PubMed

Ajloo, Davood; Sangian, Masoomeh; Ghadamgahi, Maryam; Evini, Mina; Saboury, Ali Akbar

2013-04-01

The effect of two ionic liquids, 1-allyl 3-methyl-imidazolium (IL1) and 1-octhyl 3-methyl-imidozolium chlorides (IL2), on the structure and activity of adenosine deaminase (ADA) were described by UV-vis and fluorescence spectrophotometry in phosphate buffer and results were compared with docking and molecular dynamics (MD) simulation studies. All results showed that inhibition of activity and reduction of enzyme tertiary structure are more for octhyl than allyl derivative due to the more hydrophobic property of it. Finally structure parameters obtained from MD simulation showed that ionic liquid reduces intermolecular hydrogen bond and unfold enzyme structure. Calculation results are in good agreement with spectrophotometric studies. Copyright © 2013 Elsevier B.V. All rights reserved.

Algorithmic detectability threshold of the stochastic block model

NASA Astrophysics Data System (ADS)

Kawamoto, Tatsuro

2018-03-01

The assumption that the values of model parameters are known or correctly learned, i.e., the Nishimori condition, is one of the requirements for the detectability analysis of the stochastic block model in statistical inference. In practice, however, there is no example demonstrating that we can know the model parameters beforehand, and there is no guarantee that the model parameters can be learned accurately. In this study, we consider the expectation-maximization (EM) algorithm with belief propagation (BP) and derive its algorithmic detectability threshold. Our analysis is not restricted to the community structure but includes general modular structures. Because the algorithm cannot always learn the planted model parameters correctly, the algorithmic detectability threshold is qualitatively different from the one with the Nishimori condition.

Star Count Density Profiles and Structural Parameters of 26 Galactic Globular Clusters

NASA Astrophysics Data System (ADS)

Miocchi, P.; Lanzoni, B.; Ferraro, F. R.; Dalessandro, E.; Vesperini, E.; Pasquato, M.; Beccari, G.; Pallanca, C.; Sanna, N.

2013-09-01

We used an appropriate combination of high-resolution Hubble Space Telescope observations and wide-field, ground-based data to derive the radial stellar density profiles of 26 Galactic globular clusters from resolved star counts (which can be all freely downloaded on-line). With respect to surface brightness (SB) profiles (which can be biased by the presence of sparse, bright stars), star counts are considered to be the most robust and reliable tool to derive cluster structural parameters. For each system, a detailed comparison with both King and Wilson models has been performed and the most relevant best-fit parameters have been obtained. This collection of data represents the largest homogeneous catalog collected so far of star count profiles and structural parameters derived therefrom. The analysis of the data of our catalog has shown that (1) the presence of the central cusps previously detected in the SB profiles of NGC 1851, M13, and M62 is not confirmed; (2) the majority of clusters in our sample are fit equally well by the King and the Wilson models; (3) we confirm the known relationship between cluster size (as measured by the effective radius) and galactocentric distance; (4) the ratio between the core and the effective radii shows a bimodal distribution, with a peak at ~0.3 for about 80% of the clusters and a secondary peak at ~0.6 for the remaining 20%. Interestingly, the main peak turns out to be in agreement with that expected from simulations of cluster dynamical evolution and the ratio between these two radii correlates well with an empirical dynamical-age indicator recently defined from the observed shape of blue straggler star radial distribution, thus suggesting that no exotic mechanisms of energy generation are needed in the cores of the analyzed clusters.

The mixing length parameter alpha. [in stellar structure calculations

NASA Technical Reports Server (NTRS)

Canuto, V. M.

1990-01-01

The standard mixing length theory, MLT, treats turbulent eddies as if they were isotropic, while the largest eddies that carry most of the flux are highly anisotropic. Recently, an anisotropic MLT was constructed, and the relevant equations derived. It is shown that these new equations can actually be cast in a form that is formally identical to that of the standard isotropic MLT, provided the mixing length parameter, derived from stellar structure calculations, is interpreted as an intermediate, auxiliary function alpha(x), where x, the degree of anisotropy is given as a function of the thermodynamic variables of the problem. The relation between alpha(x) and the physically relevant alpha(l = Hp) is also given. Once the value alpha is deduced, it is found to be a function of the local thermodynamic quantities, as expected.

Quantitative structure activity relationship studies of piperazinyl phenylalanine derivatives as VLA-4/VCAM-1 inhibitors.

PubMed

Bhargava, Dinesh; Karthikeyan, C; Moorthy, N S H N; Trivedi, Piyush

2009-09-01

QSAR study was carried out for a series of piperazinyl phenylalanine derivatives exhibiting VLA-4/VCAM-1 inhibitory activity to find out the structural features responsible for the biological activity. The QSAR study was carried out on V-life Molecular Design Suite software and the derived best QSAR model by partial least square (forward) regression method showed 85.67% variation in biological activity. The statistically significant model with high correlation coefficient (r2=0.85) was selected for further study and the resulted validation parameters of the model, crossed squared correlation coefficient (q2=0.76 and pred_r2=0.42) show the model has good predictive ability. The model showed that the parameters SaaNEindex, SsClcount slogP,and 4PathCount are highly correlated with VLA-4/VCAM-1 inhibitory activity of piperazinyl phenylalanine derivatives. The result of the study suggests that the chlorine atoms in the molecule and fourth order fragmentation patterns in the molecular skeleton favour VLA-4/VCAM-1 inhibition shown by the title compounds whereas lipophilicity and nitrogen bonded to aromatic bond are not conducive for VLA-4/VCAM-1 inhibitory activity.

First-passage problems: A probabilistic dynamic analysis for degraded structures

NASA Technical Reports Server (NTRS)

Shiao, Michael C.; Chamis, Christos C.

1990-01-01

Structures subjected to random excitations with uncertain system parameters degraded by surrounding environments (a random time history) are studied. Methods are developed to determine the statistics of dynamic responses, such as the time-varying mean, the standard deviation, the autocorrelation functions, and the joint probability density function of any response and its derivative. Moreover, the first-passage problems with deterministic and stationary/evolutionary random barriers are evaluated. The time-varying (joint) mean crossing rate and the probability density function of the first-passage time for various random barriers are derived.

Spectral studies of 2-pyrazoline derivatives: structural elucidation through single crystal XRD and DFT calculations.

PubMed

Chinnaraja, D; Rajalakshmi, R; Srinivasan, T; Velmurugan, D; Jayabharathi, J

2014-04-24

A series of biologically active N-thiocarbamoyl pyrazoline derivatives have been synthesized using anhydrous potassium carbonate as the catalyst. All the synthesized compounds were characterized by FT-IR, (1)H NMR, (13)C NMR spectral studies, LCMS, CHN Analysis and X-ray diffraction analysis (compound 7). In order to supplement the XRD parameters, molecular modelling was carried out by Gaussian 03W. From the optimized structure, the energy, dipolemoment and HOMO-LUMO energies of all the systems were calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

A covariance correction that accounts for correlation estimation to improve finite-sample inference with generalized estimating equations: A study on its applicability with structured correlation matrices

PubMed Central

Westgate, Philip M.

2016-01-01

When generalized estimating equations (GEE) incorporate an unstructured working correlation matrix, the variances of regression parameter estimates can inflate due to the estimation of the correlation parameters. In previous work, an approximation for this inflation that results in a corrected version of the sandwich formula for the covariance matrix of regression parameter estimates was derived. Use of this correction for correlation structure selection also reduces the over-selection of the unstructured working correlation matrix. In this manuscript, we conduct a simulation study to demonstrate that an increase in variances of regression parameter estimates can occur when GEE incorporates structured working correlation matrices as well. Correspondingly, we show the ability of the corrected version of the sandwich formula to improve the validity of inference and correlation structure selection. We also study the relative influences of two popular corrections to a different source of bias in the empirical sandwich covariance estimator. PMID:27818539

A covariance correction that accounts for correlation estimation to improve finite-sample inference with generalized estimating equations: A study on its applicability with structured correlation matrices.

PubMed

Westgate, Philip M

2016-01-01

When generalized estimating equations (GEE) incorporate an unstructured working correlation matrix, the variances of regression parameter estimates can inflate due to the estimation of the correlation parameters. In previous work, an approximation for this inflation that results in a corrected version of the sandwich formula for the covariance matrix of regression parameter estimates was derived. Use of this correction for correlation structure selection also reduces the over-selection of the unstructured working correlation matrix. In this manuscript, we conduct a simulation study to demonstrate that an increase in variances of regression parameter estimates can occur when GEE incorporates structured working correlation matrices as well. Correspondingly, we show the ability of the corrected version of the sandwich formula to improve the validity of inference and correlation structure selection. We also study the relative influences of two popular corrections to a different source of bias in the empirical sandwich covariance estimator.

Cosmic structures and gravitational waves in ghost-free scalar-tensor theories of gravity

NASA Astrophysics Data System (ADS)

Bartolo, Nicola; Karmakar, Purnendu; Matarrese, Sabino; Scomparin, Mattia

2018-05-01

We study cosmic structures in the quadratic Degenerate Higher Order Scalar Tensor (qDHOST) model, which has been proposed as the most general scalar-tensor theory (up to quadratic dependence on the covariant derivatives of the scalar field), which is not plagued by the presence of ghost instabilities. We then study a static, spherically symmetric object embedded in de Sitter space-time for the qDHOST model. This model exhibits breaking of the Vainshtein mechanism inside the cosmic structure and Schwarzschild-de Sitter space-time outside, where General Relativity (GR) can be recovered within the Vainshtein radius. We constrained the parameters of the qDHOST model by requiring the validity of the Vainshtein screening mechanism inside the cosmic structures and the consistency with the recently established bounds on gravitational wave speed from GW170817/GRB170817A event. We find that these two constraints rule out the same set of parameters, corresponding to the Lagrangians that are quadratic in second-order derivatives of the scalar field, for the shift symmetric qDHOST.

Application of Markov chain Monte Carlo analysis to biomathematical modeling of respirable dust in US and UK coal miners

PubMed Central

Sweeney, Lisa M.; Parker, Ann; Haber, Lynne T.; Tran, C. Lang; Kuempel, Eileen D.

2015-01-01

A biomathematical model was previously developed to describe the long-term clearance and retention of particles in the lungs of coal miners. The model structure was evaluated and parameters were estimated in two data sets, one from the United States and one from the United Kingdom. The three-compartment model structure consists of deposition of inhaled particles in the alveolar region, competing processes of either clearance from the alveolar region or translocation to the lung interstitial region, and very slow, irreversible sequestration of interstitialized material in the lung-associated lymph nodes. Point estimates of model parameter values were estimated separately for the two data sets. In the current effort, Bayesian population analysis using Markov chain Monte Carlo simulation was used to recalibrate the model while improving assessments of parameter variability and uncertainty. When model parameters were calibrated simultaneously to the two data sets, agreement between the derived parameters for the two groups was very good, and the central tendency values were similar to those derived from the deterministic approach. These findings are relevant to the proposed update of the ICRP human respiratory tract model with revisions to the alveolar-interstitial region based on this long-term particle clearance and retention model. PMID:23454101

qPIPSA: Relating enzymatic kinetic parameters and interaction fields

PubMed Central

Gabdoulline, Razif R; Stein, Matthias; Wade, Rebecca C

2007-01-01

Background The simulation of metabolic networks in quantitative systems biology requires the assignment of enzymatic kinetic parameters. Experimentally determined values are often not available and therefore computational methods to estimate these parameters are needed. It is possible to use the three-dimensional structure of an enzyme to perform simulations of a reaction and derive kinetic parameters. However, this is computationally demanding and requires detailed knowledge of the enzyme mechanism. We have therefore sought to develop a general, simple and computationally efficient procedure to relate protein structural information to enzymatic kinetic parameters that allows consistency between the kinetic and structural information to be checked and estimation of kinetic constants for structurally and mechanistically similar enzymes. Results We describe qPIPSA: quantitative Protein Interaction Property Similarity Analysis. In this analysis, molecular interaction fields, for example, electrostatic potentials, are computed from the enzyme structures. Differences in molecular interaction fields between enzymes are then related to the ratios of their kinetic parameters. This procedure can be used to estimate unknown kinetic parameters when enzyme structural information is available and kinetic parameters have been measured for related enzymes or were obtained under different conditions. The detailed interaction of the enzyme with substrate or cofactors is not modeled and is assumed to be similar for all the proteins compared. The protein structure modeling protocol employed ensures that differences between models reflect genuine differences between the protein sequences, rather than random fluctuations in protein structure. Conclusion Provided that the experimental conditions and the protein structural models refer to the same protein state or conformation, correlations between interaction fields and kinetic parameters can be established for sets of related enzymes. Outliers may arise due to variation in the importance of different contributions to the kinetic parameters, such as protein stability and conformational changes. The qPIPSA approach can assist in the validation as well as estimation of kinetic parameters, and provide insights into enzyme mechanism. PMID:17919319

Theoretical study of local structure for Ni2+ ions at tetragonal sites in K2ZnF4:Ni2+ system.

PubMed

Wang, Su-Juan; Kuang, Xiao-Yu; Lu, Cheng

2008-12-15

A theoretical method for studying the local lattice structure of Ni2+ ions in (NiF6)(4-) coordination complex is presented. Using the ligand-field model, the formulas relating the microscopic spin Hamiltonian parameters with the crystal structure parameters are derived. Based on the theoretical formulas, the 45 x 45 complete energy matrices for d8 (d2) configuration ions in a tetragonal ligand-field are constructed. By diagonalizing the complete energy matrices, the local distortion structure parameters (R perpendicular and R || ) of Ni2+ ions in K2ZnF4:Ni2+ system have been investigated. The theoretical results are accorded well with the experimental values. Moreover, to understand the detailed physical and chemical properties of the fluoroperovskite crystals, the theoretical values of the g factor of K2ZnF4:Ni2+ system at 78 and 290 K are reported first.

Theoretical study of local structure for Ni 2+ ions at tetragonal sites in K 2ZnF 4:Ni 2+ system

NASA Astrophysics Data System (ADS)

Wang, Su-Juan; Kuang, Xiao-Yu; Lu, Cheng

2008-12-01

A theoretical method for studying the local lattice structure of Ni 2+ ions in (NiF 6) 4- coordination complex is presented. Using the ligand-field model, the formulas relating the microscopic spin Hamiltonian parameters with the crystal structure parameters are derived. Based on the theoretical formulas, the 45 × 45 complete energy matrices for d8 ( d2) configuration ions in a tetragonal ligand-field are constructed. By diagonalizing the complete energy matrices, the local distortion structure parameters ( R⊥ and R||) of Ni 2+ ions in K 2ZnF 4:Ni 2+ system have been investigated. The theoretical results are accorded well with the experimental values. Moreover, to understand the detailed physical and chemical properties of the fluoroperovskite crystals, the theoretical values of the g factor of K 2ZnF 4:Ni 2+ system at 78 and 290 K are reported first.

Analysis of the connection of the timber-fiber concrete composite structure

NASA Astrophysics Data System (ADS)

Holý, Milan; Vráblík, Lukáš; Petřík, Vojtěch

2017-09-01

This paper deals with an implementation of the material parameters of the connection to complex models for analysis of the timber-fiber concrete composite structures. The aim of this article is to present a possible way of idealization of the continuous contact model that approximates the actual behavior of timber-fiber reinforced concrete structures. The presented model of the connection was derived from push-out shear tests. It was approved by use of the nonlinear numerical analysis, that it can be achieved a very good compliance between results of numerical simulations and results of the experiments by a suitable choice of the material parameters of the continuous contact. Finally, an application for an analytical calculation of timber-fiber concrete composite structures is developed for the practical use in engineering praxis. The input material parameters for the analytical model was received using data from experiments.

Basic electronic properties of iron selenide under variation of structural parameters

NASA Astrophysics Data System (ADS)

Guterding, Daniel; Jeschke, Harald O.; Valentí, Roser

2017-09-01

Since the discovery of high-temperature superconductivity in the thin-film FeSe /SrTiO3 system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the electronic structures that could be realized in iron selenide if the structural parameters could be tuned at liberty. We calculate the momentum dependence of the susceptibility and investigate the symmetry of electron pairing within the random phase approximation. Both the susceptibility and the symmetry of electron pairing depend on the structural parameters in a nontrivial way. These results are consistent with the known experimental behavior of binary iron chalcogenides and, at the same time, reveal two promising ways of tuning superconducting transition temperatures in these materials: on one hand by expanding the iron lattice of FeSe at constant iron-selenium distance and, on the other hand, by increasing the iron-selenium distance with unchanged iron lattice.

Mathematical correlation of modal parameter identification methods via system realization theory

NASA Technical Reports Server (NTRS)

Juang, J. N.

1986-01-01

A unified approach is introduced using system realization theory to derive and correlate modal parameter identification methods for flexible structures. Several different time-domain and frequency-domain methods are analyzed and treated. A basic mathematical foundation is presented which provides insight into the field of modal parameter identification for comparison and evaluation. The relation among various existing methods is established and discussed. This report serves as a starting point to stimulate additional research towards the unification of the many possible approaches for modal parameter identification.

Structural effects in fluorinated cyclopropanes: A microwave study of cis-1,1,2,3-tetrafluorocyclopropane

NASA Astrophysics Data System (ADS)

Beauchamp, R. N.; Gillies, C. W.; Gillies, J. Z.

1990-12-01

Microwave and RFMDR spectra of cis- overlineCHFCHFCF 2, cis- 13overlineCHFCHFCF 2, cis- overlineCDFCDFCF 2, and cis- 13overlineCDFCDFCF 2 have been measured between 26.5 and 40.0 GHz using an HP 8400C spectrometer. The a- and c-type transitions were assigned and fit to the quartic Watson Hamiltonian giving A = 3450.445(2) MHz, B = 2402.831(3) MHz, C = 2060.247(3) MHz, Δ J = 0.39(3) kHz, Δ JK = 0.26(1) kHz, δK = 1.606(9) kHz, δJ = 0.059(1) kHz, and δJK = -0.58(2) kHz for cis- overlineCHFCHFCF 2. A structure is derived from the moment of inertia data by fixing three parameters associated with the CF 2 group. The rS parameters for the CHFCHF segment of the molecule in the overlineCHFCHFCF 2 isotopic frame are r (C 2C 3) = 1.533(3) Å, r (C 2,3H) = 1.099(3) Å, r (F 2 ⋯ F 3) = 2.775(2) Å, and r (H 2 ⋯ H 3) = 2.622(2) Å. Two algorithms describing the CC and CF bond distances are fitted to gas phase structural data for a series of fluorinated cyclopropane derivatives. A partial test of these algorithms is obtained from the structure of cis- overlineCHFCHFCF 2. The structural results are related to theoretical studies of fluorination effects in cyclopropane derivatives.

The generation of gravitational waves. III - Derivation of bremsstrahlung formulae

NASA Technical Reports Server (NTRS)

Kovacs, S. J.; Thorne, K. S.

1977-01-01

Formulas are derived describing the gravitational waves produced by a stellar encounter of the following type. The two stars have stationary (i.e., nonpulsating) nearly Newtonian structures with arbitrary relative masses; they fly past each other with an arbitrary relative velocity; and their impact parameter is sufficiently large that they gravitationally deflect each other through an angle that is small as compared with 90 deg.

Synthesis, Characterization and In Vitro Study of Synthetic and Bovine-Derived Hydroxyapatite Ceramics: A Comparison.

PubMed

Rincón-López, July Andrea; Hermann-Muñoz, Jennifer Andrea; Giraldo-Betancur, Astrid Lorena; De Vizcaya-Ruiz, Andrea; Alvarado-Orozco, Juan Manuel; Muñoz-Saldaña, Juan

2018-02-25

The physicochemical properties and biological behavior of sintered-bovine-derived hydroxyapatite (BHAp) are here reported and compared to commercial synthetic-HAp (CHAp). Dense ceramics were sintered for 2 h and 4 h at 1200 °C to investigate their microstructure-structure-in-vitro behavior relationship for both HAp ceramics. Densification was directly proportional to sintering time, showing a grain coarsening behavior with a greater effect on BHAp. Lattice parameters, crystallite size, cell volume and Ca / P ratio were determined by Rietveld refinement of X-ray diffraction (XRD) patterns using GSAS ® . Ionic substitutions (Na⁺, Mg 2+ , CO₃ 2- ) related to BHAp structure were associated with their position changes in the vibrational modes and correlated with the structural parameters obtained from the XRD analysis. Variations in the structural parameters and surface morphology were also evaluated after different soaking periods in simulated body fluid, which is associated with the formation of bone-like apatite layer and thus bioactivity. Mitochondrial activity (MTS) and lactate dehydrogenase (LDH) assays showed that the material released by the ceramics does not induce toxicity after exposure in human fetal osteoblastic (hFOB) cells. Furthermore, no statistically significant differences were found between the HAp obtained from different sources. These results show that BHAp can be used with no restrictions for the same biomedical applications as CHAp.

Thermodynamic parameters for adsorption equilibrium of heavy metals and dyes from wastewaters.

PubMed

Liu, Xiang; Lee, Duu-Jong

2014-05-01

This meta-analysis evaluates adsorption studies that report thermodynamic parameters for heavy metals and dyes from wastewaters. The adsorbents were derived from agricultural waste, industrial wastes, inorganic particulates, or some natural products. The adsorption mechanisms, derivation of thermodynamic relationships, and possible flaws made in such evaluation are discussed. This analysis shows that conclusions from the examined standard enthalpy and entropy changes are highly contestable. The reason for this flaw may be the poor physical structure of adsorbents tested, such that pore transport controlled the solute flux, leaving a surface reaction process near equilibrium. Copyright © 2013 Elsevier Ltd. All rights reserved.

Estimation of splitting functions from Earth's normal mode spectra using the neighbourhood algorithm

NASA Astrophysics Data System (ADS)

Pachhai, Surya; Tkalčić, Hrvoje; Masters, Guy

2016-01-01

The inverse problem for Earth structure from normal mode data is strongly non-linear and can be inherently non-unique. Traditionally, the inversion is linearized by taking partial derivatives of the complex spectra with respect to the model parameters (i.e. structure coefficients), and solved in an iterative fashion. This method requires that the earthquake source model is known. However, the release of energy in large earthquakes used for the analysis of Earth's normal modes is not simple. A point source approximation is often inadequate, and a more complete account of energy release at the source is required. In addition, many earthquakes are required for the solution to be insensitive to the initial constraints and regularization. In contrast to an iterative approach, the autoregressive linear inversion technique conveniently avoids the need for earthquake source parameters, but it also requires a number of events to achieve full convergence when a single event does not excite all singlets well. To build on previous improvements, we develop a technique to estimate structure coefficients (and consequently, the splitting functions) using a derivative-free parameter search, known as neighbourhood algorithm (NA). We implement an efficient forward method derived using the autoregresssion of receiver strips, and this allows us to search over a multiplicity of structure coefficients in a relatively short time. After demonstrating feasibility of the use of NA in synthetic cases, we apply it to observations of the inner core sensitive mode 13S2. The splitting function of this mode is dominated by spherical harmonic degree 2 axisymmetric structure and is consistent with the results obtained from the autoregressive linear inversion. The sensitivity analysis of multiple events confirms the importance of the Bolivia, 1994 earthquake. When this event is used in the analysis, as little as two events are sufficient to constrain the splitting functions of 13S2 mode. Apart from not requiring the knowledge of earthquake source, the newly developed technique provides an approximate uncertainty measure of the structure coefficients and allows us to control the type of structure solved for, for example to establish if elastic structure is sufficient.

Mode tuning of a simplified string instrument using time-dimensionless state-derivative control

NASA Astrophysics Data System (ADS)

Benacchio, Simon; Chomette, Baptiste; Mamou-Mani, Adrien; Finel, Victor

2015-01-01

In recent years, there has been a growing interest in smart structures, particularly in the field of musical acoustics. Control methods, initially developed to reduce vibration and damage, can be a good way to shift modal parameters of a structure in order to modify its dynamic response. This study focuses on smart musical instruments and aims to modify their radiated sound. This is achieved by controlling the modal parameters of the soundboard of a simplified string instrument. A method combining a pole placement algorithm and a time-dimensionless state-derivative control is used and quickly compared to a usual state control method. Then the effect of the mode tuning on the coupling between the string and the soundboard is experimentally studied. Controlling two vibration modes of the soundboard, its acoustic response and the damping of the third partial of the sound are modified. Finally these effects are listened in the radiated sound.

Aeroelastic Modeling of X-56A Stiff-Wing Configuration Flight Test Data

NASA Technical Reports Server (NTRS)

Grauer, Jared A.; Boucher, Matthew J.

2017-01-01

Aeroelastic stability and control derivatives for the X-56A Multi-Utility Technology Testbed (MUTT), in the stiff-wing configuration, were estimated from flight test data using the output-error method. Practical aspects of the analysis are discussed. The orthogonal phase-optimized multisine inputs provided excellent data information for aeroelastic modeling. Consistent parameter estimates were determined using output error in both the frequency and time domains. The frequency domain analysis converged faster and was less sensitive to starting values for the model parameters, which was useful for determining the aeroelastic model structure and obtaining starting values for the time domain analysis. Including a modal description of the structure from a finite element model reduced the complexity of the estimation problem and improved the modeling results. Effects of reducing the model order on the short period stability and control derivatives were investigated.

Quantitative structure activity relationships of some pyridine derivatives as corrosion inhibitors of steel in acidic medium.

PubMed

El Ashry, El Sayed H; El Nemr, Ahmed; Ragab, Safaa

2012-03-01

Quantum chemical calculations using the density functional theory (B3LYP/6-31G DFT) and semi-empirical AM1 methods were performed on ten pyridine derivatives used as corrosion inhibitors for mild steel in acidic medium to determine the relationship between molecular structure and their inhibition efficiencies. Quantum chemical parameters such as total negative charge (TNC) on the molecule, energy of highest occupied molecular orbital (E (HOMO)), energy of lowest unoccupied molecular orbital (E (LUMO)) and dipole moment (μ) as well as linear solvation energy terms, molecular volume (Vi) and dipolar-polarization (π) were correlated to corrosion inhibition efficiency of ten pyridine derivatives. A possible correlation between corrosion inhibition efficiencies and structural properties was searched to reduce the number of compounds to be selected for testing from a library of compounds. It was found that theoretical data support the experimental results. The results were used to predict the corrosion inhibition of 24 related pyridine derivatives.

Spacecraft structural system identification by modal test

NASA Technical Reports Server (NTRS)

Chen, J.-C.; Peretti, L. F.; Garba, J. A.

1984-01-01

A structural parameter estimation procedure using the measured natural frequencies and kinetic energy distribution as observers is proposed. The theoretical derivation of the estimation procedure is described and its constraints and limitations are explained. This procedure is applied to a large complex spacecraft structural system to identify the inertia matrix using modal test results. The inertia matrix is chosen after the stiffness matrix has been updated by the static test results.

Use of reduction rate as a quantitative knob for controlling the twin structure and shape of palladium nanocrystals.

PubMed

Wang, Yi; Peng, Hsin-Chieh; Liu, Jingyue; Huang, Cheng Zhi; Xia, Younan

2015-02-11

Kinetic control is a powerful means for maneuvering the twin structure and shape of metal nanocrystals and thus optimizing their performance in a variety of applications. However, there is only a vague understanding of the explicit roles played by reaction kinetics due to the lack of quantitative information about the kinetic parameters. With Pd as an example, here we demonstrate that kinetic parameters, including rate constant and activation energy, can be derived from spectroscopic measurements and then used to calculate the initial reduction rate and further have this parameter quantitatively correlated with the twin structure of a seed and nanocrystal. On a quantitative basis, we were able to determine the ranges of initial reduction rates required for the formation of nanocrystals with a specific twin structure, including single-crystal, multiply twinned, and stacking fault-lined. This work represents a major step forward toward the deterministic syntheses of colloidal noble-metal nanocrystals with specific twin structures and shapes.

Identification of time-varying structural dynamic systems - An artificial intelligence approach

NASA Technical Reports Server (NTRS)

Glass, B. J.; Hanagud, S.

1992-01-01

An application of the artificial intelligence-derived methodologies of heuristic search and object-oriented programming to the problem of identifying the form of the model and the associated parameters of a time-varying structural dynamic system is presented in this paper. Possible model variations due to changes in boundary conditions or configurations of a structure are organized into a taxonomy of models, and a variant of best-first search is used to identify the model whose simulated response best matches that of the current physical structure. Simulated model responses are verified experimentally. An output-error approach is used in a discontinuous model space, and an equation-error approach is used in the parameter space. The advantages of the AI methods used, compared with conventional programming techniques for implementing knowledge structuring and inheritance, are discussed. Convergence conditions and example problems have been discussed. In the example problem, both the time-varying model and its new parameters have been identified when changes occur.

Intramolecular cation-π interactions in protonated phenylalanine derivatives.

PubMed

Fu, Weiqiang; Carr, Patrick J J; Lecours, Michael J; Burt, Michael; Marta, Rick A; Steinmetz, Vincent; Fillion, Eric; McMahon, Terrance B; Hopkins, W Scott

2016-12-21

The structures and properties of a series of phenylalanine (Phe) derivatives have been investigated in a joint computational and experimental infrared multiple photon dissociation (IRMPD) study. IRMPD spectra in the 1000-2000 cm -1 region show that protonation is localized on the amine group in all cases. Intramolecular cation-π interactions between the ammonium group and the phenyl ring heavily influence molecular geometries and properties such as gas phase basicity and proton affinity. By varying substituents on the phenyl ring, one can sensitively tune the cation-π interaction and, therefore, the molecular structure and properties. Variations in molecular structures and properties as a function of phenyl ring substitution are shown to correlate with substituent Hammett parameters.

Electronic and atomic structures of Ti{sub 1-x}Al{sub x}N thin films related to their damage behavior

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tuilier, M.-H.; Pac, M.-J.; Girleanu, M.

2008-04-15

Ti and Al K-edge x-ray absorption spectroscopy is used to investigate the electronic structure of Ti{sub 1-x}Al{sub x}N thin films deposited by reactive magnetron sputtering. The experimental near edge spectra of TiN and AlN are interpreted in the light of unoccupied density of state band structure calculations. The comparison of the structural parameters derived from x-ray absorption fine structure and x-ray diffraction reveals segregation between Al-rich and Ti-rich domains within the Ti{sub 1-x}Al{sub x}N films. Whereas x-ray diffraction probes only the crystallized domains, the structural information derived from extended x-ray absorption fine structure analysis turns on both crystalline and grainmore » boundaries. The results are discussed by considering the damage behavior of the films depending on the composition.« less

Design on the wide band absorber with low density based on the particle distribution

NASA Astrophysics Data System (ADS)

Zheng, Dianliang; Liu, Ting; Liu, Longbin; Xu, Yonggang

2018-04-01

In order to widen the absorbing band, an equivalent gradient structure absorber was designed based on the particle distribution. Firstly, the electromagnetic parameter of the absorbent with uniform dispersion was tested using the vector network analyzer in 8-18 GHz. Three different equivalent materials of the spherical, square and hexagon empty shape were designed. The scattering parameters and the monostatic reflection loss (RL) of the periodic structural materials were simulated in the commercial software. Then the effective permittivity and the permeability was derived by the Nicolson-Ross-Weir algorithm and fitted by Maxwell-Garnett mixing rule. The results showed that the simulated reflectance and transmission parameters of equivalent composites with the different shapes were very close. The derived effective permittivity and permeability of the composite with different absorbent content was also close, and the average deviation was about 0.52 + j0.15 and 0.15 + j0.01 respectively. Finally, the wide band absorbing material was designed using the genetic algorithm. The optimized RL result showed that the absorbing composites with thickness 3 mm had an excellent absorbing property (RL <-10 dB) in 8-18 GHz, the equivalent absorber density could be decreased 30.7% compared with the uniform structure.

Parameter Estimation in Atmospheric Data Sets

NASA Technical Reports Server (NTRS)

Wenig, Mark; Colarco, Peter

2004-01-01

In this study the structure tensor technique is used to estimate dynamical parameters in atmospheric data sets. The structure tensor is a common tool for estimating motion in image sequences. This technique can be extended to estimate other dynamical parameters such as diffusion constants or exponential decay rates. A general mathematical framework was developed for the direct estimation of the physical parameters that govern the underlying processes from image sequences. This estimation technique can be adapted to the specific physical problem under investigation, so it can be used in a variety of applications in trace gas, aerosol, and cloud remote sensing. As a test scenario this technique will be applied to modeled dust data. In this case vertically integrated dust concentrations were used to derive wind information. Those results can be compared to the wind vector fields which served as input to the model. Based on this analysis, a method to compute atmospheric data parameter fields will be presented. .

Hyperfine Structure and Abundances of Heavy Elements in 68 Tauri (HD 27962)

NASA Astrophysics Data System (ADS)

Martinet, S.; Monier, R.

2017-12-01

HD 27962, also known as 68 Tauri, is a Chemically Peculiar Am star member of the Hyades Open Cluster in the local arm of the Galaxy. We have modeled the high resolution SOPHIE (R=75000) spectrum of 68 Tauri using updated model atmosphere and spectrum synthesis to derive chemical abundances in its atmosphere. In particular, we have studied the effect of the inclusion of Hyperfine Structure of various Baryum isotopes on the determination of the Baryum abundance in 68 Tauri. We have also derived new abundances using updated accurate atomic parameters retrieved from the NIST database.

Thermodynamic Interactions between Polystyrene and Long-Chain Poly(n-Alkyl Acrylates) Derived from Plant Oils.

PubMed

Wang, Shu; Robertson, Megan L

2015-06-10

Vegetable oils and their fatty acids are promising sources for the derivation of polymers. Long-chain poly(n-alkyl acrylates) and poly(n-alkyl methacrylates) are readily derived from fatty acids through conversion of the carboxylic acid end-group to an acrylate or methacrylate group. The resulting polymers contain long alkyl side-chains with around 10-22 carbon atoms. Regardless of the monomer source, the presence of alkyl side-chains in poly(n-alkyl acrylates) and poly(n-alkyl methacrylates) provides a convenient mechanism for tuning their physical properties. The development of structured multicomponent materials, including block copolymers and blends, containing poly(n-alkyl acrylates) and poly(n-alkyl methacrylates) requires knowledge of the thermodynamic interactions governing their self-assembly, typically described by the Flory-Huggins interaction parameter χ. We have investigated the χ parameter between polystyrene and long-chain poly(n-alkyl acrylate) homopolymers and copolymers: specifically we have included poly(stearyl acrylate), poly(lauryl acrylate), and their random copolymers. Lauryl and stearyl acrylate were chosen as model alkyl acrylates derived from vegetable oils and have alkyl side-chain lengths of 12 and 18 carbon atoms, respectively. Polystyrene is included in this study as a model petroleum-sourced polymer, which has wide applicability in commercially relevant multicomponent polymeric materials. Two independent methods were employed to measure the χ parameter: cloud point measurements on binary blends and characterization of the order-disorder transition of triblock copolymers, which were in relatively good agreement with one another. The χ parameter was found to be independent of the alkyl side-chain length (n) for large values of n (i.e., n > 10). This behavior is in stark contrast to the n-dependence of the χ parameter predicted from solubility parameter theory. Our study complements prior work investigating the interactions between polystyrene and short-chain polyacrylates (n ≤ 10). To our knowledge, this is the first study to explore the thermodynamic interactions between polystyrene and long-chain poly(n-alkyl acrylates) with n > 10. This work lays the groundwork for the development of multicomponent structured systems (i.e., blends and copolymers) in this class of sustainable materials.

Selected Flight Test Results for Online Learning Neural Network-Based Flight Control System

NASA Technical Reports Server (NTRS)

Williams-Hayes, Peggy S.

2004-01-01

The NASA F-15 Intelligent Flight Control System project team developed a series of flight control concepts designed to demonstrate neural network-based adaptive controller benefits, with the objective to develop and flight-test control systems using neural network technology to optimize aircraft performance under nominal conditions and stabilize the aircraft under failure conditions. This report presents flight-test results for an adaptive controller using stability and control derivative values from an online learning neural network. A dynamic cell structure neural network is used in conjunction with a real-time parameter identification algorithm to estimate aerodynamic stability and control derivative increments to baseline aerodynamic derivatives in flight. This open-loop flight test set was performed in preparation for a future phase in which the learning neural network and parameter identification algorithm output would provide the flight controller with aerodynamic stability and control derivative updates in near real time. Two flight maneuvers are analyzed - pitch frequency sweep and automated flight-test maneuver designed to optimally excite the parameter identification algorithm in all axes. Frequency responses generated from flight data are compared to those obtained from nonlinear simulation runs. Flight data examination shows that addition of flight-identified aerodynamic derivative increments into the simulation improved aircraft pitch handling qualities.

All-Atom Internal Coordinate Mechanics (ICM) Force Field for Hexopyranoses and Glycoproteins.

PubMed

Arnautova, Yelena A; Abagyan, Ruben; Totrov, Maxim

2015-05-12

We present an extension of the all-atom internal-coordinate force field, ICMFF, that allows for simulation of heterogeneous systems including hexopyranose saccharides and glycan chains in addition to proteins. A library of standard glycan geometries containing α- and β-anomers of the most common hexapyranoses, i.e., d-galactose, d-glucose, d-mannose, d-xylose, l-fucose, N -acetylglucosamine, N -acetylgalactosamine, sialic, and glucuronic acids, is created based on the analysis of the saccharide structures reported in the Cambridge Structural Database. The new force field parameters include molecular electrostatic potential-derived partial atomic charges and the torsional parameters derived from quantum mechanical data for a collection of minimal molecular fragments and related molecules. The ϕ/ψ torsional parameters for different types of glycosidic linkages are developed using model compounds containing the key atoms in the full carbohydrates, i.e., glycosidic-linked tetrahydropyran-cyclohexane dimers. Target data for parameter optimization include two-dimensional energy surfaces corresponding to the ϕ/ψ glycosidic dihedral angles in the disaccharide analogues, as determined by quantum mechanical MP2/6-31G** single-point energies on HF/6-31G** optimized structures. To achieve better agreement with the observed geometries of glycosidic linkages, the bond angles at the O-linkage atoms are added to the internal variable set and the corresponding bond bending energy term is parametrized using quantum mechanical data. The resulting force field is validated on glycan chains of 1-12 residues from a set of high-resolution X-ray glycoprotein structures based on heavy atom root-mean-square deviations of the lowest-energy glycan conformations generated by the biased probability Monte Carlo (BPMC) molecular mechanics simulations from the native structures. The appropriate BPMC distributions for monosaccharide-monosaccharide and protein-glycan linkages are derived from the extensive analysis of conformational properties of glycoprotein structures reported in the Protein Data Bank. Use of the BPMC search leads to significant improvements in sampling efficiency for glycan simulations. Moreover, good agreement with the X-ray glycoprotein structures is achieved for all glycan chain lengths. Thus, average/median RMSDs are 0.81/0.68 Å for one-residue glycans and 1.32/1.47 Å for three-residue glycans. RMSD from the native structure for the lowest-energy conformation of the 12-residue glycan chain (PDB ID 3og2) is 1.53 Å. Additionally, results obtained for free short oligosaccharides using the new force field are in line with the available experimental data, i.e., the most populated conformations in solution are predicted to be the lowest energy ones. The newly developed parameters allow for the accurate modeling of linear and branched hexopyranose glycosides in heterogeneous systems.

Temperature responses of individual soil organic matter components

NASA Astrophysics Data System (ADS)

Feng, Xiaojuan; Simpson, Myrna J.

2008-09-01

Temperature responses of soil organic matter (SOM) remain unclear partly due to its chemical and compositional heterogeneity. In this study, the decomposition of SOM from two grassland soils was investigated in a 1-year laboratory incubation at six different temperatures. SOM was separated into solvent extractable compounds, suberin- and cutin-derived compounds, and lignin-derived monomers by solvent extraction, base hydrolysis, and CuO oxidation, respectively. These SOM components have distinct chemical structures and stabilities and their decomposition patterns over the course of the experiment were fitted with a two-pool exponential decay model. The stability of SOM components was also assessed using geochemical parameters and kinetic parameters derived from model fitting. Compared with the solvent extractable compounds, a low percentage of lignin monomers partitioned into the labile SOM pool. Suberin- and cutin-derived compounds were poorly fitted by the decay model, and their recalcitrance was shown by the geochemical degradation parameter (ω - C16/∑C16), which was observed to stabilize during the incubation. The temperature sensitivity of decomposition, expressed as Q10, was derived from the relationship between temperature and SOM decay rates. SOM components exhibited varying temperature responses and the decomposition of lignin monomers exhibited higher Q10 values than the decomposition of solvent extractable compounds. Our study shows that Q10 values derived from soil respiration measurements may not be reliable indicators of temperature responses of individual SOM components.

A modified PATH algorithm rapidly generates transition states comparable to those found by other well established algorithms

PubMed Central

Chandrasekaran, Srinivas Niranj; Das, Jhuma; Dokholyan, Nikolay V.; Carter, Charles W.

2016-01-01

PATH rapidly computes a path and a transition state between crystal structures by minimizing the Onsager-Machlup action. It requires input parameters whose range of values can generate different transition-state structures that cannot be uniquely compared with those generated by other methods. We outline modifications to estimate these input parameters to circumvent these difficulties and validate the PATH transition states by showing consistency between transition-states derived by different algorithms for unrelated protein systems. Although functional protein conformational change trajectories are to a degree stochastic, they nonetheless pass through a well-defined transition state whose detailed structural properties can rapidly be identified using PATH. PMID:26958584

1,2,4-triazole derivative with Schiff base; thiol-thione tautomerism, DFT study and antileishmanial activity

NASA Astrophysics Data System (ADS)

Süleymanoğlu, Nevin; Ustabaş, Reşat; Direkel, Şahin; Alpaslan, Yelda Bingöl; Ünver, Yasemin

2017-12-01

Thiol-thione tautomerism of 1,2,4-triazole derivative with Schiff base was investigated by spectroscopic methods and quantum mechanical calculations. Theoretical study of thiol-thione tautomeric forms of 1,2,4-triazole derivative with Schiff base; 1,2,4-triazole-thiol form, 1-((5-mercapto-4-(thiophene-2-ylmethyleneamino)-4H-1,2,4-triazole-3-yl)methyl)-3-(thiophene-2-ylmethyl)-4-(thiophene-2-ylmethyleneamino)-1H-1,2,4-triazole-5(4H)-one (I) and 1,2,4-triazole-thione form, 3-(thiophene-2-ylmethyl)-4-(thiophene-2-ylmethyleneamino)-1-((4-(thiophene-2-ylmethyleneamino)-5-thioxo-4,5-dihydro-1H-1,2,4-triazole-3-yl)methyl)-1H-1,2,4-triazole-5(4H)-one (II) was performed by the density functional theory (DFT) method with 6-311++G(d,p) basis set. Structural parameters were obtained and spectral parameters of NMR, FTIR and UV-vis were compared with experimental ones to determine structural details. In vitro antileishmanial activity was studied against Leishmania infantum promastigots by microdilution broth assay with Alamar Blue Dye. The results indicate that 1,2,4-triazole derivative exists in both thiol and thione form and, can be evaluated as antiparasitic in term of antileishmanial activity.

Parameter-space metric of semicoherent searches for continuous gravitational waves

NASA Astrophysics Data System (ADS)

Pletsch, Holger J.

2010-08-01

Continuous gravitational-wave (CW) signals such as emitted by spinning neutron stars are an important target class for current detectors. However, the enormous computational demand prohibits fully coherent broadband all-sky searches for prior unknown CW sources over wide ranges of parameter space and for yearlong observation times. More efficient hierarchical “semicoherent” search strategies divide the data into segments much shorter than one year, which are analyzed coherently; then detection statistics from different segments are combined incoherently. To optimally perform the incoherent combination, understanding of the underlying parameter-space structure is requisite. This problem is addressed here by using new coordinates on the parameter space, which yield the first analytical parameter-space metric for the incoherent combination step. This semicoherent metric applies to broadband all-sky surveys (also embedding directed searches at fixed sky position) for isolated CW sources. Furthermore, the additional metric resolution attained through the combination of segments is studied. From the search parameters (sky position, frequency, and frequency derivatives), solely the metric resolution in the frequency derivatives is found to significantly increase with the number of segments.

Exact Scheffé-type confidence intervals for output from groundwater flow models: 2. Combined use of hydrogeologic information and calibration data

USGS Publications Warehouse

Cooley, Richard L.

1993-01-01

Calibration data (observed values corresponding to model-computed values of dependent variables) are incorporated into a general method of computing exact Scheffé-type confidence intervals analogous to the confidence intervals developed in part 1 (Cooley, this issue) for a function of parameters derived from a groundwater flow model. Parameter uncertainty is specified by a distribution of parameters conditioned on the calibration data. This distribution was obtained as a posterior distribution by applying Bayes' theorem to the hydrogeologically derived prior distribution of parameters from part 1 and a distribution of differences between the calibration data and corresponding model-computed dependent variables. Tests show that the new confidence intervals can be much smaller than the intervals of part 1 because the prior parameter variance-covariance structure is altered so that combinations of parameters that give poor model fit to the data are unlikely. The confidence intervals of part 1 and the new confidence intervals can be effectively employed in a sequential method of model construction whereby new information is used to reduce confidence interval widths at each stage.

QUANTIFYING OBSERVATIONAL PROJECTION EFFECTS USING MOLECULAR CLOUD SIMULATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beaumont, Christopher N.; Offner, Stella S.R.; Shetty, Rahul

2013-11-10

The physical properties of molecular clouds are often measured using spectral-line observations, which provide the only probes of the clouds' velocity structure. It is hard, though, to assess whether and to what extent intensity features in position-position-velocity (PPV) space correspond to 'real' density structures in position-position-position (PPP) space. In this paper, we create synthetic molecular cloud spectral-line maps of simulated molecular clouds, and present a new technique for measuring the reality of individual PPV structures. Using a dendrogram algorithm, we identify hierarchical structures in both PPP and PPV space. Our procedure projects density structures identified in PPP space into correspondingmore » intensity structures in PPV space and then measures the geometric overlap of the projected structures with structures identified from the synthetic observation. The fractional overlap between a PPP and PPV structure quantifies how well the synthetic observation recovers information about the three-dimensional structure. Applying this machinery to a set of synthetic observations of CO isotopes, we measure how well spectral-line measurements recover mass, size, velocity dispersion, and virial parameter for a simulated star-forming region. By disabling various steps of our analysis, we investigate how much opacity, chemistry, and gravity affect measurements of physical properties extracted from PPV cubes. For the simulations used here, which offer a decent, but not perfect, match to the properties of a star-forming region like Perseus, our results suggest that superposition induces a ∼40% uncertainty in masses, sizes, and velocity dispersions derived from {sup 13}CO (J = 1-0). As would be expected, superposition and confusion is worst in regions where the filling factor of emitting material is large. The virial parameter is most affected by superposition, such that estimates of the virial parameter derived from PPV and PPP information typically disagree by a factor of ∼2. This uncertainty makes it particularly difficult to judge whether gravitational or kinetic energy dominate a given region, since the majority of virial parameter measurements fall within a factor of two of the equipartition level α ∼ 2.« less

Physically based model for extracting dual permeability parameters using non-Newtonian fluids

NASA Astrophysics Data System (ADS)

Abou Najm, M. R.; Basset, C.; Stewart, R. D.; Hauswirth, S.

2017-12-01

Dual permeability models are effective for the assessment of flow and transport in structured soils with two dominant structures. The major challenge to those models remains in the ability to determine appropriate and unique parameters through affordable, simple, and non-destructive methods. This study investigates the use of water and a non-Newtonian fluid in saturated flow experiments to derive physically-based parameters required for improved flow predictions using dual permeability models. We assess the ability of these two fluids to accurately estimate the representative pore sizes in dual-domain soils, by determining the effective pore sizes of macropores and micropores. We developed two sub-models that solve for the effective macropore size assuming either cylindrical (e.g., biological pores) or planar (e.g., shrinkage cracks and fissures) pore geometries, with the micropores assumed to be represented by a single effective radius. Furthermore, the model solves for the percent contribution to flow (wi) corresponding to the representative macro and micro pores. A user-friendly solver was developed to numerically solve the system of equations, given that relevant non-Newtonian viscosity models lack forms conducive to analytical integration. The proposed dual-permeability model is a unique attempt to derive physically based parameters capable of measuring dual hydraulic conductivities, and therefore may be useful in reducing parameter uncertainty and improving hydrologic model predictions.

Fractal Properties of Some Machined Surfaces

NASA Astrophysics Data System (ADS)

Thomas, T. R.; Rosén, B.-G.

Many surface profiles are self-affine fractals defined by fractal dimension D and topothesy Λ. Traditionally these parameters are derived laboriously from the slope and intercept of the profile's structure function. Recently a quicker and more convenient derivation from standard roughness parameters has been suggested. Based on this derivation, it is shown that D and Λ depend on two dimensionless numbers: the ratio of the mean peak spacing to the rms roughness, and the ratio of the mean local peak spacing to the sampling interval. Using this approach, values of D and Λ are calculated for 125 profiles produced by polishing, plateau honing and various single-point machining processes. Different processes are shown to occupy different regions in D-Λ space, and polished surfaces show a relationship between D and Λ which is independent of the surface material.

Carbide-derived carbons - From porous networks to nanotubes and graphene

DOE Office of Scientific and Technical Information (OSTI.GOV)

Presser, V.; Heon, M.; Gogotsi, Y.

2011-02-09

Carbide-derived carbons (CDCs) are a large family of carbon materials derived from carbide precursors that are transformed into pure carbon via physical (e.g., thermal decomposition) or chemical (e.g., halogenation) processes. Structurally, CDC ranges from amorphous carbon to graphite, carbon nanotubes or graphene. For halogenated carbides, a high level of control over the resulting amorphous porous carbon structure is possible by changing the synthesis conditions and carbide precursor. The large number of resulting carbon structures and their tunability enables a wide range of applications, from tribological coatings for ceramics, or selective sorbents, to gas and electrical energy storage. In particular, themore » application of CDC in supercapacitors has recently attracted much attention. This review paper summarizes key aspects of CDC synthesis, properties, and applications. It is shown that the CDC structure and properties are sensitive to changes of the synthesis parameters. Understanding of processing–structure–properties relationships facilitates tuning of the carbon material to the requirements of a certain application.« less

Structural analysis and antimicrobial activity of 2[1H]-pyrimidinethione/selenone derivatives

NASA Astrophysics Data System (ADS)

Żesławska, Ewa; Korona-Głowniak, Izabela; Szczesio, Małgorzata; Olczak, Andrzej; Żylewska, Alicja; Tejchman, Waldemar; Malm, Anna

2017-08-01

Four new crystal structures of sulfur and selenium analogues of 2[1H]-pyrimidinone derivatives were determined with the use of X-ray diffraction method. The molecular geometry and intermolecular interactions of the investigated molecules were analyzed in order to find the structural features and geometrical parameters, which can be responsible for antimicrobial activities. The influence of chalcogen substituents (sulfur and selenium) on the crystal packing was also studied. The main differences in the molecular structures exist in mutual arrangement of two aromatic rings. The intermolecular interactions in all investigated compounds are similar. Furthermore, the in vitro antibacterial and antifungal activities for these compounds were evaluated. Preliminary investigations have identified two highly potent antibacterial compounds containing selenium atom, which display selectivity towards staphylococci and micrococci. This selectivity was not observed for a control compound used as a drug, namely vancomycin. These compounds possess also good antifungal activity. This is the first report of biological activities of 2[1H]-pyrimidineselenone derivatives.

On the relationship between NMR-derived amide order parameters and protein backbone entropy changes

PubMed Central

Sharp, Kim A.; O’Brien, Evan; Kasinath, Vignesh; Wand, A. Joshua

2015-01-01

Molecular dynamics simulations are used to analyze the relationship between NMR-derived squared generalized order parameters of amide NH groups and backbone entropy. Amide order parameters (O2NH) are largely determined by the secondary structure and average values appear unrelated to the overall flexibility of the protein. However, analysis of the more flexible subset (O2NH < 0.8) shows that these report both on the local flexibility of the protein and on a different component of the conformational entropy than that reported by the side chain methyl axis order parameters, O2axis. A calibration curve for backbone entropy vs. O2NH is developed which accounts for both correlations between amide group motions of different residues, and correlations between backbone and side chain motions. This calibration curve can be used with experimental values of O2NH changes obtained by NMR relaxation measurements to extract backbone entropy changes, e.g. upon ligand binding. In conjunction with our previous calibration for side chain entropy derived from measured O2axis values this provides a prescription for determination of the total protein conformational entropy changes from NMR relaxation measurements. PMID:25739366

On the relationship between NMR-derived amide order parameters and protein backbone entropy changes.

PubMed

Sharp, Kim A; O'Brien, Evan; Kasinath, Vignesh; Wand, A Joshua

2015-05-01

Molecular dynamics simulations are used to analyze the relationship between NMR-derived squared generalized order parameters of amide NH groups and backbone entropy. Amide order parameters (O(2) NH ) are largely determined by the secondary structure and average values appear unrelated to the overall flexibility of the protein. However, analysis of the more flexible subset (O(2) NH  < 0.8) shows that these report both on the local flexibility of the protein and on a different component of the conformational entropy than that reported by the side chain methyl axis order parameters, O(2) axis . A calibration curve for backbone entropy vs. O(2) NH is developed, which accounts for both correlations between amide group motions of different residues, and correlations between backbone and side chain motions. This calibration curve can be used with experimental values of O(2) NH changes obtained by NMR relaxation measurements to extract backbone entropy changes, for example, upon ligand binding. In conjunction with our previous calibration for side chain entropy derived from measured O(2) axis values this provides a prescription for determination of the total protein conformational entropy changes from NMR relaxation measurements. © 2015 Wiley Periodicals, Inc.

Mössbauer studies of heterobimetallic and heterotrimetallic compounds containing iron and tin

NASA Astrophysics Data System (ADS)

de Lima, Geraldo M.; A. L. Filgueiras, Carlos; Abras, Anuar

1994-12-01

A series of ferrocene derivatives was prepared and studied by57Fe and119Sn Mössbauer spectroscopy, as well as by other techniques such as NMR and IR spectroscopies. These complexes can be divided into three types: mercurated, organotin derivatives of ferrocene, and bi- and trimetallic derivatives of 1,1'-bis(diphenylphosphino)ferrocene. Iron did not show great variation in its Mössbauer parameters in the compounds, in spite of their diversity; tin, however, gave important Mössbauer data for the elucidation of bonding and structural features of the complexes.

Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

PubMed

Bandura, A V; Sofo, J O; Kubicki, J D

2006-04-27

Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO2-H2O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

Force field-dependent structural divergence revealed during long time simulations of Calbindin d9k.

PubMed

Project, Elad; Nachliel, Esther; Gutman, Menachem

2010-07-15

The structural and the dynamic features of the Calbindin (CaB) protein in its holo and apo states are compared using molecular dynamics simulations under nine different force fields (FFs) (G43a1, G53a6, Opls-AA, Amber94, Amber99, Amber99p, AmberGS, AmberGSs, and Amber99sb). The results show that most FFs reproduce reasonably well the majority of the experimentally derived features of the CaB protein. However, in several cases, there are significant differences in secondary structure properties, root mean square deviations (RMSDs), root mean square fluctuations (RMSFs), and S(2) order parameters among the various FFs. What is more, in certain cases, these parameters differed from the experimentally derived values. Some of these deviations became noticeable only after 50 ns. A comparison with experimental data indicates that, for CaB, the Amber94 shows overall best agreement with the measured values, whereas several others seem to deviate from both crystal and nuclear magnetic resonance data. Copyright 2009 Wiley Periodicals, Inc.

CHARMM Force-Fields with Modified Polyphosphate Parameters Allow Stable Simulation of the ATP-Bound Structure of Ca(2+)-ATPase.

PubMed

Komuro, Yasuaki; Re, Suyong; Kobayashi, Chigusa; Muneyuki, Eiro; Sugita, Yuji

2014-09-09

Adenosine triphosphate (ATP) is an indispensable energy source in cells. In a wide variety of biological phenomena like glycolysis, muscle contraction/relaxation, and active ion transport, chemical energy released from ATP hydrolysis is converted to mechanical forces to bring about large-scale conformational changes in proteins. Investigation of structure-function relationships in these proteins by molecular dynamics (MD) simulations requires modeling of ATP in solution and ATP bound to proteins with accurate force-field parameters. In this study, we derived new force-field parameters for the triphosphate moiety of ATP based on the high-precision quantum calculations of methyl triphosphate. We tested our new parameters on membrane-embedded sarcoplasmic reticulum Ca(2+)-ATPase and four soluble proteins. The ATP-bound structure of Ca(2+)-ATPase remains stable during MD simulations, contrary to the outcome in shorter simulations using original parameters. Similar results were obtained with the four ATP-bound soluble proteins. The new force-field parameters were also tested by investigating the range of conformations sampled during replica-exchange MD simulations of ATP in explicit water. Modified parameters allowed a much wider range of conformational sampling compared with the bias toward extended forms with original parameters. A diverse range of structures agrees with the broad distribution of ATP conformations in proteins deposited in the Protein Data Bank. These simulations suggest that the modified parameters will be useful in studies of ATP in solution and of the many ATP-utilizing proteins.

Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.

PubMed

Dracínský, Martin; Kaminský, Jakub; Bour, Petr

2009-03-07

Relative importance of anharmonic corrections to molecular vibrational energies, nuclear magnetic resonance (NMR) chemical shifts, and J-coupling constants was assessed for a model set of methane derivatives, differently charged alanine forms, and sugar models. Molecular quartic force fields and NMR parameter derivatives were obtained quantum mechanically by a numerical differentiation. In most cases the harmonic vibrational function combined with the property second derivatives provided the largest correction of the equilibrium values, while anharmonic corrections (third and fourth energy derivatives) were found less important. The most computationally expensive off-diagonal quartic energy derivatives involving four different coordinates provided a negligible contribution. The vibrational corrections of NMR shifts were small and yielded a convincing improvement only for very accurate wave function calculations. For the indirect spin-spin coupling constants the averaging significantly improved already the equilibrium values obtained at the density functional theory level. Both first and complete second shielding derivatives were found important for the shift corrections, while for the J-coupling constants the vibrational parts were dominated by the diagonal second derivatives. The vibrational corrections were also applied to some isotopic effects, where the corrected values reasonably well reproduced the experiment, but only if a full second-order expansion of the NMR parameters was included. Contributions of individual vibrational modes for the averaging are discussed. Similar behavior was found for the methane derivatives, and for the larger and polar molecules. The vibrational averaging thus facilitates interpretation of previous experimental results and suggests that it can make future molecular structural studies more reliable. Because of the lengthy numerical differentiation required to compute the NMR parameter derivatives their analytical implementation in future quantum chemistry packages is desirable.

Synthesis, biological evaluation, QSAR study and molecular docking of novel N-(4-amino carbonylpiperazinyl) (thio)phosphoramide derivatives as cholinesterase inhibitors.

PubMed

Gholivand, Khodayar; Ebrahimi Valmoozi, Ali Asghar; Bonsaii, Mahyar

2014-06-01

Novel (thio)phosphoramidate derivatives based on piperidincarboxamide with the general formula of (NH2-C(O)-C5H9N)-P(X=O,S)R1R2 (1-5) and (NH2-C(O)-C5H9N)2-P(O)R (6-9) were synthesized and characterized by (31)P, (13)C, (1)H NMR, IR spectroscopy. Furthermore, the crystal structure of compound (NH2-C(O)-C5H9N)2-P(O)(OC6H5) (6) was investigated. The activities of derivatives on cholinesterases (ChE) were determined using a modified Ellman's method. Also the mixed-type mechanisms of these compounds were evaluated by Lineweaver-Burk plots. Molecular docking and quantitative structure-activity relationship (QSAR) were used to understand the relationship between molecular structural features and anti-ChE activity, and to predict the binding affinity of phosphoramido-piperidinecarboxamides (PAPCAs) to ChE receptors. From molecular docking analysis, noncovalent interactions especially hydrogen bonding as well as hydrophobic was found between PAPCAs and ChE. Based on the docking results, appropriate molecular structural parameters were adopted to develop a QSAR model. DFT-QSAR models for ChE enzymes demonstrated the importance of electrophilicity parameter in describing the anti-AChE and anti-BChE activities of the synthesized compounds. The correlation matrix of QSAR models and docking analysis confirmed that electrophilicity descriptor can control the influence of the hydrophobic properties of P=(O, S) and CO functional groups of PAPCA derivatives in the inhibition of human ChE enzymes. Copyright © 2014 Elsevier Inc. All rights reserved.

Optimum structural design with static aeroelastic constraints

NASA Technical Reports Server (NTRS)

Bowman, Keith B; Grandhi, Ramana V.; Eastep, F. E.

1989-01-01

The static aeroelastic performance characteristics, divergence velocity, control effectiveness and lift effectiveness are considered in obtaining an optimum weight structure. A typical swept wing structure is used with upper and lower skins, spar and rib thicknesses, and spar cap and vertical post cross-sectional areas as the design parameters. Incompressible aerodynamic strip theory is used to derive the constraint formulations, and aerodynamic load matrices. A Sequential Unconstrained Minimization Technique (SUMT) algorithm is used to optimize the wing structure to meet the desired performance constraints.

Roche tomography of cataclysmic variables - VIII. The irradiated and spotted dwarf nova, SS Cygni

NASA Astrophysics Data System (ADS)

Hill, C. A.; Smith, Robert Connon; Hebb, L.; Szkody, P.

2017-12-01

We present the results of our spectroscopic study of the dwarf nova SS Cyg, using Roche tomography to map the stellar surface and derive the system parameters. Given that this technique takes into account the inhomogeneous brightness distribution on the surface of the secondary star, our derived parameters are (in principle) the most robust yet found for this system. Furthermore, our surface maps reveal that the secondary star is highly spotted, with strongly asymmetric irradiation on the inner hemisphere. Moreover, by constructing Doppler tomograms of several Balmer emission lines, we find strong asymmetric emission from the irradiated secondary star, and an asymmetric accretion disc that exhibits spiral structures.

[The influence of N-, S-containing chinasolone derivatives (NC-224) on the biochemical and physicochemical parameters of membrane endoplasmatic reticulum and nuclear chromatine fractions of rats liver cells in conditions of its injury by tetrachloromethane].

PubMed

Gubs'kyî, Iu I; Goriushko, G G; Belenichev, I F; Kovalenko, S I; Litvinova, N V; Marchenko, O M; Kurapova, T M; Babenko, L P; Velychko, O M

2010-01-01

Using biochemical and physicochemical methods of investigation in vivo, the effect of the substance NC-224, N-, S-chinasolone-derivative, on the lipoperoxidation activity in rat liver endoplasmatic reticulum membranes and nuclear chromatin fractions under tetrachloromethane intoxication have been studied. It was shown that NC-224 has pronounced antioxidant activity which is the biochemical basis of the substance membrane- and genome-protective effects and its ability to restore physicochemical properties of the surface and hydrophobic zones of hepatocyte membranes and structural parameter nuclear chromatin fractions in the conditions of chemical liver injury.

Mathematical Model Relating Uniaxial Compressive Behavior of Manufactured Sand Mortar to MIP-Derived Pore Structure Parameters

PubMed Central

Tian, Zhenghong; Bu, Jingwu

2014-01-01

The uniaxial compression response of manufactured sand mortars proportioned using different water-cement ratio and sand-cement ratio is examined. Pore structure parameters such as porosity, threshold diameter, mean diameter, and total amounts of macropores, as well as shape and size of micropores are quantified by using mercury intrusion porosimetry (MIP) technique. Test results indicate that strains at peak stress and compressive strength decreased with the increasing sand-cement ratio due to insufficient binders to wrap up entire sand. A compression stress-strain model of normal concrete extending to predict the stress-strain relationships of manufactured sand mortar is verified and agreed well with experimental data. Furthermore, the stress-strain model constant is found to be influenced by threshold diameter, mean diameter, shape, and size of micropores. A mathematical model relating stress-strain model constants to the relevant pore structure parameters of manufactured sand mortar is developed. PMID:25133257

Beyond Description in Interpersonal Construct Validation: Methodological Advances in the Circumplex Structural Summary Approach.

PubMed

Zimmermann, Johannes; Wright, Aidan G C

2017-01-01

The interpersonal circumplex is a well-established structural model that organizes interpersonal functioning within the two-dimensional space marked by dominance and affiliation. The structural summary method (SSM) was developed to evaluate the interpersonal nature of other constructs and measures outside the interpersonal circumplex. To date, this method has been primarily descriptive, providing no way to draw inferences when comparing SSM parameters across constructs or groups. We describe a newly developed resampling-based method for deriving confidence intervals, which allows for SSM parameter comparisons. In a series of five studies, we evaluated the accuracy of the approach across a wide range of possible sample sizes and parameter values, and demonstrated its utility for posing theoretical questions on the interpersonal nature of relevant constructs (e.g., personality disorders) using real-world data. As a result, the SSM is strengthened for its intended purpose of construct evaluation and theory building. © The Author(s) 2015.

Mathematical model relating uniaxial compressive behavior of manufactured sand mortar to MIP-derived pore structure parameters.

PubMed

Tian, Zhenghong; Bu, Jingwu

2014-01-01

The uniaxial compression response of manufactured sand mortars proportioned using different water-cement ratio and sand-cement ratio is examined. Pore structure parameters such as porosity, threshold diameter, mean diameter, and total amounts of macropores, as well as shape and size of micropores are quantified by using mercury intrusion porosimetry (MIP) technique. Test results indicate that strains at peak stress and compressive strength decreased with the increasing sand-cement ratio due to insufficient binders to wrap up entire sand. A compression stress-strain model of normal concrete extending to predict the stress-strain relationships of manufactured sand mortar is verified and agreed well with experimental data. Furthermore, the stress-strain model constant is found to be influenced by threshold diameter, mean diameter, shape, and size of micropores. A mathematical model relating stress-strain model constants to the relevant pore structure parameters of manufactured sand mortar is developed.

The KMOS Cluster Survey (KCS). III. Fundamental Plane of Cluster Galaxies at z ≃ 1.80 in JKCS 041

NASA Astrophysics Data System (ADS)

Prichard, Laura J.; Davies, Roger L.; Beifiori, Alessandra; Chan, Jeffrey C. C.; Cappellari, Michele; Houghton, Ryan C. W.; Mendel, J. Trevor; Bender, Ralf; Galametz, Audrey; Saglia, Roberto P.; Stott, John P.; Wilman, David J.; Lewis, Ian J.; Sharples, Ray; Wegner, Michael

2017-12-01

We present data for 16 galaxies in the overdensity JKCS 041 at z≃ 1.80 as part of the K-band Multi-Object Spectrograph (KMOS) Cluster Survey (KCS). With 20 hr integrations, we have obtained deep absorption-line spectra from which we derived velocity dispersions for seven quiescent galaxies. We combined photometric parameters derived from Hubble Space Telescope images with the dispersions to construct a fundamental plane (FP) for quiescent galaxies in JKCS 041. From the zero-point evolution of the FP, we derived a formation redshift for the galaxies of {z}{form}=3.0+/- 0.3, corresponding to a mean age of 1.4 ± 0.2 Gyr. We tested the effect of structural and velocity dispersion evolution on our FP zero-point and found a negligible contribution when using dynamical mass-normalized parameters (˜ 3 % ) but a significant contribution from stellar-mass-normalized parameters (˜ 42 % ). From the relative velocities of the galaxies, we probed the 3D structure of these 16 confirmed members of JKCS 041 and found that a group of galaxies in the southwest of the overdensity had systematically higher velocities. We derived ages for the galaxies in the different groups from the FP. We found that the east-extending group had typically older galaxies ({2.1}-0.2+0.3 Gyr) than those in the southwest group (0.3 ± 0.2 Gyr). Although based on small numbers, the overdensity dynamics, morphology, and age results could indicate that JKCS 041 is in formation and may comprise two merging groups of galaxies. This result could link large-scale structure to ages of galaxies for the first time at this redshift. Based on observations obtained at the Very Large Telescope (VLT) of the European Southern Observatory (ESO), Paranal, Chile (ESO program IDs: 095.A-0137(A) and 096.A-0189(A)).

Structural Analysis of Cubane-Type Iron Clusters

PubMed Central

Tan, Lay Ling; Holm, R. H.; Lee, Sonny C.

2013-01-01

The generalized cluster type [M4(μ3-Q)4Ln]x contains the cubane-type [M4Q4]z core unit that can approach, but typically deviates from, perfect Td symmetry. The geometric properties of this structure have been analyzed with reference to Td symmetry by a new protocol. Using coordinates of M and Q atoms, expressions have been derived for interatomic separations, bond angles, and volumes of tetrahedral core units (M4, Q4) and the total [M4Q4] core (as a tetracapped M4 tetrahedron). Values for structural parameters have been calculated from observed average values for a given cluster type. Comparison of calculated and observed values measures the extent of deviation of a given parameter from that required in an exact tetrahedral structure. The procedure has been applied to the structures of over 130 clusters containing [Fe4Q4] (Q = S2−, Se2−, Te2−, [NPR3]−, [NR]2−) units, of which synthetic and biological sulfide-bridged clusters constitute the largest subset. General structural features and trends in structural parameters are identified and summarized. An extensive database of structural properties (distances, angles, volumes) has been compiled in Supporting Information. PMID:24072952

Structural Analysis of Cubane-Type Iron Clusters.

PubMed

Tan, Lay Ling; Holm, R H; Lee, Sonny C

2013-07-13

The generalized cluster type [M 4 (μ 3 -Q) 4 L n ] x contains the cubane-type [M 4 Q 4 ] z core unit that can approach, but typically deviates from, perfect T d symmetry. The geometric properties of this structure have been analyzed with reference to T d symmetry by a new protocol. Using coordinates of M and Q atoms, expressions have been derived for interatomic separations, bond angles, and volumes of tetrahedral core units (M 4 , Q 4 ) and the total [M 4 Q 4 ] core (as a tetracapped M 4 tetrahedron). Values for structural parameters have been calculated from observed average values for a given cluster type. Comparison of calculated and observed values measures the extent of deviation of a given parameter from that required in an exact tetrahedral structure. The procedure has been applied to the structures of over 130 clusters containing [Fe 4 Q 4 ] (Q = S 2- , Se 2- , Te 2- , [NPR 3 ] - , [NR] 2- ) units, of which synthetic and biological sulfide-bridged clusters constitute the largest subset. General structural features and trends in structural parameters are identified and summarized. An extensive database of structural properties (distances, angles, volumes) has been compiled in Supporting Information.

Deformation analysis of polymers composites: rheological model involving time-based fractional derivative

NASA Astrophysics Data System (ADS)

Zhou, H. W.; Yi, H. Y.; Mishnaevsky, L.; Wang, R.; Duan, Z. Q.; Chen, Q.

2017-05-01

A modeling approach to time-dependent property of Glass Fiber Reinforced Polymers (GFRP) composites is of special interest for quantitative description of long-term behavior. An electronic creep machine is employed to investigate the time-dependent deformation of four specimens of dog-bond-shaped GFRP composites at various stress level. A negative exponent function based on structural changes is introduced to describe the damage evolution of material properties in the process of creep test. Accordingly, a new creep constitutive equation, referred to fractional derivative Maxwell model, is suggested to characterize the time-dependent behavior of GFRP composites by replacing Newtonian dashpot with the Abel dashpot in the classical Maxwell model. The analytic solution for the fractional derivative Maxwell model is given and the relative parameters are determined. The results estimated by the fractional derivative Maxwell model proposed in the paper are in a good agreement with the experimental data. It is shown that the new creep constitutive model proposed in the paper needs few parameters to represent various time-dependent behaviors.

Precomputing upscaled hydraulic conductivity for complex geological structures

NASA Astrophysics Data System (ADS)

Mariethoz, G.; Jha, S. K.; George, M.; Maheswarajah, S.; John, V.; De Re, D.; Smith, M.

2013-12-01

3D geological models are built to capture the geological heterogeneity at a fine scale. However groundwater modellers are often interested in the hydraulic conductivity (K) values at a much coarser scale to reduce the numerical burden. Upscaling is used to assign conductivity to large volumes, which necessarily causes a loss of information. Recent literature has shown that the connectivity in the channelized structures is an important feature that needs to be taken into account for accurate upscaling. In this work we study the effect of channel parameters, e.g. width, sinuosity, connectivity etc. on the upscaled values of the hydraulic conductivity and the associated uncertainty. We devise a methodology that derives correspondences between a lithological description and the equivalent hydraulic conductivity at a larger scale. The method uses multiple-point geostatistics simulations (MPS) and parameterizes the 3D structures by introducing continuous rotation and affinity parameters. Additional statistical characterization is obtained by transition probabilities and connectivity measures. Equivalent hydraulic conductivity is then estimated by solving a flow problem for the entire heterogeneous domain by applying steady state flow in horizontal and vertical directions. This is systematically performed for many random realisations of the small scale structures to enable a probability distribution for the equivalent upscaled hydraulic conductivity. This process allows deriving systematic relationships between a given depositional environment and precomputed equivalent parameters. A modeller can then exploit the prior knowledge of the depositional environment and expected geological heterogeneity to bypass the step of generating small-scale models, and directly work with upscaled values.

Estimation of hysteretic damping of structures by stochastic subspace identification

NASA Astrophysics Data System (ADS)

Bajrić, Anela; Høgsberg, Jan

2018-05-01

Output-only system identification techniques can estimate modal parameters of structures represented by linear time-invariant systems. However, the extension of the techniques to structures exhibiting non-linear behavior has not received much attention. This paper presents an output-only system identification method suitable for random response of dynamic systems with hysteretic damping. The method applies the concept of Stochastic Subspace Identification (SSI) to estimate the model parameters of a dynamic system with hysteretic damping. The restoring force is represented by the Bouc-Wen model, for which an equivalent linear relaxation model is derived. Hysteretic properties can be encountered in engineering structures exposed to severe cyclic environmental loads, as well as in vibration mitigation devices, such as Magneto-Rheological (MR) dampers. The identification technique incorporates the equivalent linear damper model in the estimation procedure. Synthetic data, representing the random vibrations of systems with hysteresis, validate the estimated system parameters by the presented identification method at low and high-levels of excitation amplitudes.

STAR COUNT DENSITY PROFILES AND STRUCTURAL PARAMETERS OF 26 GALACTIC GLOBULAR CLUSTERS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miocchi, P.; Lanzoni, B.; Ferraro, F. R.

We used an appropriate combination of high-resolution Hubble Space Telescope observations and wide-field, ground-based data to derive the radial stellar density profiles of 26 Galactic globular clusters from resolved star counts (which can be all freely downloaded on-line). With respect to surface brightness (SB) profiles (which can be biased by the presence of sparse, bright stars), star counts are considered to be the most robust and reliable tool to derive cluster structural parameters. For each system, a detailed comparison with both King and Wilson models has been performed and the most relevant best-fit parameters have been obtained. This collection ofmore » data represents the largest homogeneous catalog collected so far of star count profiles and structural parameters derived therefrom. The analysis of the data of our catalog has shown that (1) the presence of the central cusps previously detected in the SB profiles of NGC 1851, M13, and M62 is not confirmed; (2) the majority of clusters in our sample are fit equally well by the King and the Wilson models; (3) we confirm the known relationship between cluster size (as measured by the effective radius) and galactocentric distance; (4) the ratio between the core and the effective radii shows a bimodal distribution, with a peak at {approx}0.3 for about 80% of the clusters and a secondary peak at {approx}0.6 for the remaining 20%. Interestingly, the main peak turns out to be in agreement with that expected from simulations of cluster dynamical evolution and the ratio between these two radii correlates well with an empirical dynamical-age indicator recently defined from the observed shape of blue straggler star radial distribution, thus suggesting that no exotic mechanisms of energy generation are needed in the cores of the analyzed clusters.« less

QSAR Analysis of 2-Amino or 2-Methyl-1-Substituted Benzimidazoles Against Pseudomonas aeruginosa

PubMed Central

Podunavac-Kuzmanović, Sanja O.; Cvetković, Dragoljub D.; Barna, Dijana J.

2009-01-01

A set of benzimidazole derivatives were tested for their inhibitory activities against the Gram-negative bacterium Pseudomonas aeruginosa and minimum inhibitory concentrations were determined for all the compounds. Quantitative structure activity relationship (QSAR) analysis was applied to fourteen of the abovementioned derivatives using a combination of various physicochemical, steric, electronic, and structural molecular descriptors. A multiple linear regression (MLR) procedure was used to model the relationships between molecular descriptors and the antibacterial activity of the benzimidazole derivatives. The stepwise regression method was used to derive the most significant models as a calibration model for predicting the inhibitory activity of this class of molecules. The best QSAR models were further validated by a leave one out technique as well as by the calculation of statistical parameters for the established theoretical models. To confirm the predictive power of the models, an external set of molecules was used. High agreement between experimental and predicted inhibitory values, obtained in the validation procedure, indicated the good quality of the derived QSAR models. PMID:19468332

Integral projection models for finite populations in a stochastic environment.

PubMed

Vindenes, Yngvild; Engen, Steinar; Saether, Bernt-Erik

2011-05-01

Continuous types of population structure occur when continuous variables such as body size or habitat quality affect the vital parameters of individuals. These structures can give rise to complex population dynamics and interact with environmental conditions. Here we present a model for continuously structured populations with finite size, including both demographic and environmental stochasticity in the dynamics. Using recent methods developed for discrete age-structured models we derive the demographic and environmental variance of the population growth as functions of a continuous state variable. These two parameters, together with the expected population growth rate, are used to define a one-dimensional diffusion approximation of the population dynamics. Thus, a substantial reduction in complexity is achieved as the dynamics of the complex structured model can be described by only three population parameters. We provide methods for numerical calculation of the model parameters and demonstrate the accuracy of the diffusion approximation by computer simulation of specific examples. The general modeling framework makes it possible to analyze and predict future dynamics and extinction risk of populations with various types of structure, and to explore consequences of changes in demography caused by, e.g., climate change or different management decisions. Our results are especially relevant for small populations that are often of conservation concern.

Naive Physics, Event Perception, Lexical Semantics, and Language Acquisition

DTIC Science & Technology

1993-04-01

settings within a framework of universal grammar. His central claim is that children use primarily unembedded material as evidence for the parameter...differentiate embedded from unembedded material. Deriving such structural information requires that the learner determine constituent order prior io ot her

Coupling a distributed hydrological model with detailed forest structural information for large-scale global change impact assessment

NASA Astrophysics Data System (ADS)

Eisner, Stephanie; Huang, Shaochun; Majasalmi, Titta; Bright, Ryan; Astrup, Rasmus; Beldring, Stein

2017-04-01

Forests are recognized for their decisive effect on landscape water balance with structural forest characteristics as stand density or species composition determining energy partitioning and dominant flow paths. However, spatial and temporal variability in forest structure is often poorly represented in hydrological modeling frameworks, in particular in regional to large scale hydrological modeling and impact analysis. As a common practice, prescribed land cover classes (including different generic forest types) are linked to parameter values derived from literature, or parameters are determined by calibration. While national forest inventory (NFI) data provide comprehensive, detailed information on hydrologically relevant forest characteristics, their potential to inform hydrological simulation over larger spatial domains is rarely exploited. In this study we present a modeling framework that couples the distributed hydrological model HBV with forest structural information derived from the Norwegian NFI and multi-source remote sensing data. The modeling framework, set up for the entire of continental Norway at 1 km spatial resolution, is explicitly designed to study the combined and isolated impacts of climate change, forest management and land use change on hydrological fluxes. We use a forest classification system based on forest structure rather than biomes which allows to implicitly account for impacts of forest management on forest structural attributes. In the hydrological model, different forest classes are represented by three parameters: leaf area index (LAI), mean tree height and surface albedo. Seasonal cycles of LAI and surface albedo are dynamically simulated to make the framework applicable under climate change conditions. Based on a hindcast for the pilot regions Nord-Trøndelag and Sør-Trøndelag, we show how forest management has affected regional hydrological fluxes during the second half of the 20th century as contrasted to climate variability.

Influence of model reduction on uncertainty of flood inundation predictions

NASA Astrophysics Data System (ADS)

Romanowicz, R. J.; Kiczko, A.; Osuch, M.

2012-04-01

Derivation of flood risk maps requires an estimation of the maximum inundation extent for a flood with an assumed probability of exceedence, e.g. a 100 or 500 year flood. The results of numerical simulations of flood wave propagation are used to overcome the lack of relevant observations. In practice, deterministic 1-D models are used for flow routing, giving a simplified image of a flood wave propagation process. The solution of a 1-D model depends on the simplifications to the model structure, the initial and boundary conditions and the estimates of model parameters which are usually identified using the inverse problem based on the available noisy observations. Therefore, there is a large uncertainty involved in the derivation of flood risk maps. In this study we examine the influence of model structure simplifications on estimates of flood extent for the urban river reach. As the study area we chose the Warsaw reach of the River Vistula, where nine bridges and several dikes are located. The aim of the study is to examine the influence of water structures on the derived model roughness parameters, with all the bridges and dikes taken into account, with a reduced number and without any water infrastructure. The results indicate that roughness parameter values of a 1-D HEC-RAS model can be adjusted for the reduction in model structure. However, the price we pay is the model robustness. Apart from a relatively simple question regarding reducing model structure, we also try to answer more fundamental questions regarding the relative importance of input, model structure simplification, parametric and rating curve uncertainty to the uncertainty of flood extent estimates. We apply pseudo-Bayesian methods of uncertainty estimation and Global Sensitivity Analysis as the main methodological tools. The results indicate that the uncertainties have a substantial influence on flood risk assessment. In the paper we present a simplified methodology allowing the influence of that uncertainty to be assessed. This work was supported by National Science Centre of Poland (grant 2011/01/B/ST10/06866).

Repair, Evaluation, Maintenance, and Rehabilitation Research Program: Geotechnical Aspects of Rock Erosion in Emergency Spillway Channels. Report 3. Remediation

DTIC Science & Technology

1988-09-01

identified early and treated promptly. The same authors proposed that the rock-mass parameters that govern rippability , when combined with...lithostratigraphic continuity factors, may provide predictive erosion indices from a geotechnical point of view. 16. Rippability is a form of rock-mass...The rock-mass parameters from which a rippability rating (RR) is derived include rock type, hardness, weathering, structure (strike and dip orientation

[Application of precursor ion scanning method in rapid screening of illegally added phosphodiesterase-5 inhibitors and their unknown derivatives in Chinese traditional patent medicines and health foods].

PubMed

Sun, Jing; Cao, Ling; Feng, Youlong; Tan, Li

2014-11-01

The compounds with similar structure often have similar pharmacological activities. So it is a trend for illegal addition that new derivatives of effective drugs are synthesized to avoid the statutory test. This bring challenges to crack down on illegal addition behavior, however, modified derivatives usually have similar product ions, which allow for precursor ion scanning. In this work, precursor ion scanning mode of a triple quadrupole mass spectrometer was first applied to screen illegally added drugs in complex matrix such as Chinese traditional patent medicines and healthy foods. Phosphodiesterase-5 inhibitors were used as experimental examples. Through the analysis of the structure and mass spectrum characteristics of the compounds, phosphodiesterase-5 inhibitors were classified, and their common product ions were screened by full scan of product ions of typical compounds. Then high performance liquid chromatography-tandem mass spectrometry (HPLC-MS/MS) method with precursor ion scanning mode was established based on the optimization of MS parameters. The effect of mass parameters and the choice of fragment ions were also studied. The method was applied to determine actual samples and further refined. The results demonstrated that this method can meet the need of rapid screening of unknown derivatives of phosphodiesterase-5 inhibitors in complex matrix, and prevent unknown derivatives undetected. This method shows advantages in sensitivity, specificity and efficiency, and is worth to be further investigated.

Sensitivity of echo enabled harmonic generation to sinusoidal electron beam energy structure

DOE PAGES

Hemsing, E.; Garcia, B.; Huang, Z.; ...

2017-06-19

Here, we analytically examine the bunching factor spectrum of a relativistic electron beam with sinusoidal energy structure that then undergoes an echo-enabled harmonic generation (EEHG) transformation to produce high harmonics. The performance is found to be described primarily by a simple scaling parameter. The dependence of the bunching amplitude on fluctuations of critical parameters is derived analytically, and compared with simulations. Where applicable, EEHG is also compared with high gain harmonic generation (HGHG) and we find that EEHG is generally less sensitive to several types of energy structure. In the presence of intermediate frequency modulations like those produced by themore » microbunching instability, EEHG has a substantially narrower intrinsic bunching pedestal.« less

Interactions of Indole Derivatives with β-Cyclodextrin: A Quantitative Structure-Property Relationship Study

PubMed Central

Šoškić, Milan; Porobić, Ivana

2016-01-01

Retention factors for 31 indole derivatives, most of them with auxin activity, were determined by high-performance liquid chromatography, using bonded β-cyclodextrin as a stationary phase. A three-parameter QSPR (quantitative structure-property relationship) model, based on physico-chemical and structural descriptors was derived, which accounted for about 98% variations in the retention factors. The model suggests that the indole nucleus occupies the relatively apolar cavity of β-cyclodextrin while the carboxyl group of the indole -3-carboxylic acids makes hydrogen bonds with the hydroxyl groups of β-cyclodextrin. The length and flexibility of the side chain containing carboxyl group strongly affect the binding of these compounds to β-cyclodextrin. Non-acidic derivatives, unlike the indole-3-carboxylic acids, are poorly retained on the column. A reasonably well correlation was found between the retention factors of the indole-3-acetic acids and their relative binding affinities for human serum albumin, a carrier protein in the blood plasma. A less satisfactory correlation was obtained when the retention factors of the indole derivatives were compared with their affinities for auxin-binding protein 1, a plant auxin receptor. PMID:27124734

Fractals, malware, and data models

NASA Astrophysics Data System (ADS)

Jaenisch, Holger M.; Potter, Andrew N.; Williams, Deborah; Handley, James W.

2012-06-01

We examine the hypothesis that the decision boundary between malware and non-malware is fractal. We introduce a novel encoding method derived from text mining for converting disassembled programs first into opstrings and then filter these into a reduced opcode alphabet. These opcodes are enumerated and encoded into real floating point number format and used for characterizing frequency of occurrence and distribution properties of malware functions to compare with non-malware functions. We use the concept of invariant moments to characterize the highly non-Gaussian structure of the opcode distributions. We then derive Data Model based classifiers from identified features and interpolate and extrapolate the parameter sample space for the derived Data Models. This is done to examine the nature of the parameter space classification boundary between families of malware and the general non-malware category. Preliminary results strongly support the fractal boundary hypothesis, and a summary of our methods and results are presented here.

Riemannian geometric approach to human arm dynamics, movement optimization, and invariance

NASA Astrophysics Data System (ADS)

Biess, Armin; Flash, Tamar; Liebermann, Dario G.

2011-03-01

We present a generally covariant formulation of human arm dynamics and optimization principles in Riemannian configuration space. We extend the one-parameter family of mean-squared-derivative (MSD) cost functionals from Euclidean to Riemannian space, and we show that they are mathematically identical to the corresponding dynamic costs when formulated in a Riemannian space equipped with the kinetic energy metric. In particular, we derive the equivalence of the minimum-jerk and minimum-torque change models in this metric space. Solutions of the one-parameter family of MSD variational problems in Riemannian space are given by (reparametrized) geodesic paths, which correspond to movements with least muscular effort. Finally, movement invariants are derived from symmetries of the Riemannian manifold. We argue that the geometrical structure imposed on the arm’s configuration space may provide insights into the emerging properties of the movements generated by the motor system.

A meta-analysis of the mechanical properties of ice-templated ceramics and metals

PubMed Central

Deville, Sylvain; Meille, Sylvain; Seuba, Jordi

2015-01-01

Ice templating, also known as freeze casting, is a popular shaping route for macroporous materials. Over the past 15 years, it has been widely applied to various classes of materials, and in particular ceramics. Many formulation and process parameters, often interdependent, affect the outcome. It is thus difficult to understand the various relationships between these parameters from isolated studies where only a few of these parameters have been investigated. We report here the results of a meta analysis of the structural and mechanical properties of ice templated materials from an exhaustive collection of records. We use these results to identify which parameters are the most critical to control the structure and properties, and to derive guidelines for optimizing the mechanical response of ice templated materials. We hope these results will be a helpful guide to anyone interested in such materials. PMID:27877817

A meta-analysis of the mechanical properties of ice-templated ceramics and metals

NASA Astrophysics Data System (ADS)

Deville, Sylvain; Meille, Sylvain; Seuba, Jordi

2015-08-01

Ice templating, also known as freeze casting, is a popular shaping route for macroporous materials. Over the past 15 years, it has been widely applied to various classes of materials, and in particular ceramics. Many formulation and process parameters, often interdependent, affect the outcome. It is thus difficult to understand the various relationships between these parameters from isolated studies where only a few of these parameters have been investigated. We report here the results of a meta analysis of the structural and mechanical properties of ice templated materials from an exhaustive collection of records. We use these results to identify which parameters are the most critical to control the structure and properties, and to derive guidelines for optimizing the mechanical response of ice templated materials. We hope these results will be a helpful guide to anyone interested in such materials.

A Fast Surrogate-facilitated Data-driven Bayesian Approach to Uncertainty Quantification of a Regional Groundwater Flow Model with Structural Error

NASA Astrophysics Data System (ADS)

Xu, T.; Valocchi, A. J.; Ye, M.; Liang, F.

2016-12-01

Due to simplification and/or misrepresentation of the real aquifer system, numerical groundwater flow and solute transport models are usually subject to model structural error. During model calibration, the hydrogeological parameters may be overly adjusted to compensate for unknown structural error. This may result in biased predictions when models are used to forecast aquifer response to new forcing. In this study, we extend a fully Bayesian method [Xu and Valocchi, 2015] to calibrate a real-world, regional groundwater flow model. The method uses a data-driven error model to describe model structural error and jointly infers model parameters and structural error. In this study, Bayesian inference is facilitated using high performance computing and fast surrogate models. The surrogate models are constructed using machine learning techniques to emulate the response simulated by the computationally expensive groundwater model. We demonstrate in the real-world case study that explicitly accounting for model structural error yields parameter posterior distributions that are substantially different from those derived by the classical Bayesian calibration that does not account for model structural error. In addition, the Bayesian with error model method gives significantly more accurate prediction along with reasonable credible intervals.

Theory of structure formation in snowfields motivated by penitentes, suncups, and dirt cones.

PubMed

Betterton, M D

2001-05-01

Penitentes and suncups are structures formed as snow melts, typically high in the mountains. When the snow is dirty, dirt cones and other structures can form instead. Building on previous field observations and experiments, this paper presents a theory of ablation morphologies, and the role of surface dirt in determining the structures formed. The glaciological literature indicates that sunlight, heating from air, and dirt all play a role in the formation of structure on an ablating snow surface. The present paper formulates a minimal model for the formation of ablation morphologies as a function of measurable parameters and considers the linear stability of this model. The dependence of ablation morphologies on weather conditions and initial dirt thickness is studied, focusing on the initial growth of perturbations away from a flat surface. We derive a single-parameter expression for the melting rate as a function of dirt thickness, which agrees well with a set of measurements by Driedger. An interesting result is the prediction of a dirt-induced traveling instability for a range of parameters.

Synthesis, Characterization and In Vitro Study of Synthetic and Bovine-Derived Hydroxyapatite Ceramics: A Comparison

PubMed Central

Rincón-López, July Andrea; Hermann-Muñoz, Jennifer Andrea; De Vizcaya-Ruiz, Andrea; Alvarado-Orozco, Juan Manuel

2018-01-01

The physicochemical properties and biological behavior of sintered-bovine-derived hydroxyapatite (BHAp) are here reported and compared to commercial synthetic-HAp (CHAp). Dense ceramics were sintered for 2 h and 4 h at 1200 °C to investigate their microstructure–structure–in-vitro behavior relationship for both HAp ceramics. Densification was directly proportional to sintering time, showing a grain coarsening behavior with a greater effect on BHAp. Lattice parameters, crystallite size, cell volume and Ca/P ratio were determined by Rietveld refinement of X-ray diffraction (XRD) patterns using GSAS®. Ionic substitutions (Na+, Mg2+, CO32−) related to BHAp structure were associated with their position changes in the vibrational modes and correlated with the structural parameters obtained from the XRD analysis. Variations in the structural parameters and surface morphology were also evaluated after different soaking periods in simulated body fluid, which is associated with the formation of bone-like apatite layer and thus bioactivity. Mitochondrial activity (MTS) and lactate dehydrogenase (LDH) assays showed that the material released by the ceramics does not induce toxicity after exposure in human fetal osteoblastic (hFOB) cells. Furthermore, no statistically significant differences were found between the HAp obtained from different sources. These results show that BHAp can be used with no restrictions for the same biomedical applications as CHAp. PMID:29495348

Stereoselective synthesis, X-ray analysis, computational studies and biological evaluation of new thiazole derivatives as potential anticancer agents.

PubMed

Mabkhot, Yahia N; Alharbi, Mohammed M; Al-Showiman, Salim S; Ghabbour, Hazem A; Kheder, Nabila A; Soliman, Saied M; Frey, Wolfgang

2018-05-11

The synthesis of new thiazole derivatives is very important because of their diverse biological activities. Also , many drugs containing thiazole ring in their skeletons are available in the market such as Abafungin, Acotiamide, Alagebrium, Amiphenazole, Brecanavir, Carumonam, Cefepime, and Cefmatilen. Ethyl cyanoacetate reacted with phenylisothiocyanate, chloroacetone, in two different basic mediums to afford the thiazole derivative 6, which reacted with dimethylformamide- dimethyl acetal in the presence of DMF to afford the unexpected thiazole derivative 11. The structures of the thiazoles 6 and 11 were optimized using B3LYP/6-31G(d,p) method. The experimentally and theoretically geometric parameters agreed very well. Also, the natural charges at the different atomic sites were predicted. HOMO and LUMO demands were discussed. The anticancer activity of the prepared compounds was evaluated and showed moderate activity. Synthesis of novel thiazole derivatives was done. The structure was established using X-ray and spectral analysis. Optimized molecular structures at the B3LYP/6-31G(d,p) level were investigated. Thiazole derivative 11 has more electropositive S-atom than thiazole 6. The HOMO-LUMO energy gap is lower in the former compared to the latter. The synthesized compounds showed moderate anticancer activity.

Simulation of Structural Transformations in Heating of Alloy Steel

NASA Astrophysics Data System (ADS)

Kurkin, A. S.; Makarov, E. L.; Kurkin, A. B.; Rubtsov, D. E.; Rubtsov, M. E.

2017-07-01

Amathematical model for computer simulation of structural transformations in an alloy steel under the conditions of the thermal cycle of multipass welding is presented. The austenitic transformation under the heating and the processes of decomposition of bainite and martensite under repeated heating are considered. Amethod for determining the necessary temperature-time parameters of the model from the chemical composition of the steel is described. Published data are processed and the results used to derive regression models of the temperature ranges and parameters of transformation kinetics of alloy steels. The method developed is used in computer simulation of the process of multipass welding of pipes by the finite-element method.

Using model order tests to determine sensory inputs in a motion study

NASA Technical Reports Server (NTRS)

Repperger, D. W.; Junker, A. M.

1977-01-01

In the study of motion effects on tracking performance, a problem of interest is the determination of what sensory inputs a human uses in controlling his tracking task. In the approach presented here a simple canonical model (FID or a proportional, integral, derivative structure) is used to model the human's input-output time series. A study of significant changes in reduction of the output error loss functional is conducted as different permutations of parameters are considered. Since this canonical model includes parameters which are related to inputs to the human (such as the error signal, its derivatives and integration), the study of model order is equivalent to the study of which sensory inputs are being used by the tracker. The parameters are obtained which have the greatest effect on reducing the loss function significantly. In this manner the identification procedure converts the problem of testing for model order into the problem of determining sensory inputs.

Function Invariant and Parameter Scale-Free Transformation Methods

ERIC Educational Resources Information Center

Bentler, P. M.; Wingard, Joseph A.

1977-01-01

A scale-invariant simple structure function of previously studied function components for principal component analysis and factor analysis is defined. First and second partial derivatives are obtained, and Newton-Raphson iterations are utilized. The resulting solutions are locally optimal and subjectively pleasing. (Author/JKS)

PHOENIX: a scoring function for affinity prediction derived using high-resolution crystal structures and calorimetry measurements.

PubMed

Tang, Yat T; Marshall, Garland R

2011-02-28

Binding affinity prediction is one of the most critical components to computer-aided structure-based drug design. Despite advances in first-principle methods for predicting binding affinity, empirical scoring functions that are fast and only relatively accurate are still widely used in structure-based drug design. With the increasing availability of X-ray crystallographic structures in the Protein Data Bank and continuing application of biophysical methods such as isothermal titration calorimetry to measure thermodynamic parameters contributing to binding free energy, sufficient experimental data exists that scoring functions can now be derived by separating enthalpic (ΔH) and entropic (TΔS) contributions to binding free energy (ΔG). PHOENIX, a scoring function to predict binding affinities of protein-ligand complexes, utilizes the increasing availability of experimental data to improve binding affinity predictions by the following: model training and testing using high-resolution crystallographic data to minimize structural noise, independent models of enthalpic and entropic contributions fitted to thermodynamic parameters assumed to be thermodynamically biased to calculate binding free energy, use of shape and volume descriptors to better capture entropic contributions. A set of 42 descriptors and 112 protein-ligand complexes were used to derive functions using partial least-squares for change of enthalpy (ΔH) and change of entropy (TΔS) to calculate change of binding free energy (ΔG), resulting in a predictive r2 (r(pred)2) of 0.55 and a standard error (SE) of 1.34 kcal/mol. External validation using the 2009 version of the PDBbind "refined set" (n = 1612) resulted in a Pearson correlation coefficient (R(p)) of 0.575 and a mean error (ME) of 1.41 pK(d). Enthalpy and entropy predictions were of limited accuracy individually. However, their difference resulted in a relatively accurate binding free energy. While the development of an accurate and applicable scoring function was an objective of this study, the main focus was evaluation of the use of high-resolution X-ray crystal structures with high-quality thermodynamic parameters from isothermal titration calorimetry for scoring function development. With the increasing application of structure-based methods in molecular design, this study suggests that using high-resolution crystal structures, separating enthalpy and entropy contributions to binding free energy, and including descriptors to better capture entropic contributions may prove to be effective strategies toward rapid and accurate calculation of binding affinity.

On robust parameter estimation in brain-computer interfacing

NASA Astrophysics Data System (ADS)

Samek, Wojciech; Nakajima, Shinichi; Kawanabe, Motoaki; Müller, Klaus-Robert

2017-12-01

Objective. The reliable estimation of parameters such as mean or covariance matrix from noisy and high-dimensional observations is a prerequisite for successful application of signal processing and machine learning algorithms in brain-computer interfacing (BCI). This challenging task becomes significantly more difficult if the data set contains outliers, e.g. due to subject movements, eye blinks or loose electrodes, as they may heavily bias the estimation and the subsequent statistical analysis. Although various robust estimators have been developed to tackle the outlier problem, they ignore important structural information in the data and thus may not be optimal. Typical structural elements in BCI data are the trials consisting of a few hundred EEG samples and indicating the start and end of a task. Approach. This work discusses the parameter estimation problem in BCI and introduces a novel hierarchical view on robustness which naturally comprises different types of outlierness occurring in structured data. Furthermore, the class of minimum divergence estimators is reviewed and a robust mean and covariance estimator for structured data is derived and evaluated with simulations and on a benchmark data set. Main results. The results show that state-of-the-art BCI algorithms benefit from robustly estimated parameters. Significance. Since parameter estimation is an integral part of various machine learning algorithms, the presented techniques are applicable to many problems beyond BCI.

Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baba, Shintaro; Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.jp; Oku, Takeo

2016-02-01

Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electricmore » field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.« less

Investigation into the influence of laser energy input on selective laser melted thin-walled parts by response surface method

NASA Astrophysics Data System (ADS)

Liu, Yang; Zhang, Jian; Pang, Zhicong; Wu, Weihui

2018-04-01

Selective laser melting (SLM) provides a feasible way for manufacturing of complex thin-walled parts directly, however, the energy input during SLM process, namely derived from the laser power, scanning speed, layer thickness and scanning space, etc. has great influence on the thin wall's qualities. The aim of this work is to relate the thin wall's parameters (responses), namely track width, surface roughness and hardness to the process parameters considered in this research (laser power, scanning speed and layer thickness) and to find out the optimal manufacturing conditions. Design of experiment (DoE) was used by implementing composite central design to achieve better manufacturing qualities. Mathematical models derived from the statistical analysis were used to establish the relationships between the process parameters and the responses. Also, the effects of process parameters on each response were determined. Then, a numerical optimization was performed to find out the optimal process set at which the quality features are at their desired values. Based on this study, the relationship between process parameters and SLMed thin-walled structure was revealed and thus, the corresponding optimal process parameters can be used to manufactured thin-walled parts with high quality.

Subsurface Investigation of the Neogene Mygdonian Basin, Greece Using Magnetic Data

NASA Astrophysics Data System (ADS)

Ibraheem, Ismael M.; Gurk, Marcus; Tougiannidis, Nikolaos; Tezkan, Bülent

2018-02-01

A high-resolution ground and marine magnetic survey was executed to determine the structure of the subsurface and the thickness of the sedimentary cover in the Mygdonian Basin. A spacing of approximately 250 m or 500 m between measurement stations was selected to cover an area of 15 km × 22 km. Edge detectors such as total horizontal derivative (THDR), analytic signal (AS), tilt derivative (TDR), enhanced total horizontal gradient of tilt derivative (ETHDR) were applied to map the subsurface structure. Depth was estimated by power spectrum analysis, tilt derivative, source parameter imaging (SPI), and 2D-forward modeling techniques. Spectral analysis and SPI suggest a depth to the basement ranging from near surface to 600 m. For some selected locations, depth was also calculated using the TDR technique suggesting depths from 160 to 400 m. 2D forward magnetic modeling using existing boreholes as constraints was carried out along four selected profiles and confirmed the presence of alternative horsts and grabens formed by parallel normal faults. The dominant structural trends inferred from THDR, AS, TDR, and ETHDR are N-S, NW-SE, NE-SW and E-W. This corresponds with the known structural trends in the area. Finally, a detailed structural map showing the magnetic blocks and the structural architecture of the Mygdonian Basin was drawn up by collating all of the results.

Einstein-Cartan Theory of Gravitation: Kinematical Parameters and Maxwell Equations

NASA Astrophysics Data System (ADS)

Katkar, L. N.

2015-03-01

In the space-time manifold of Einstein-Cartan Theory (ECT) of gravitation, the expressions for the time-like kinematical parameters are derived and the propagation equation for expansion is obtained.It has been observed that when the spin tensor is u-orthogonal the spin of the gravitating matter has no influence on the propagation equation of expansion while it has influence when it is not u-orthogonal. The usual formula for the curl of gradient of a scalar function is not zero in ECT. So is the case with the divergence of the curl of a vector.Their expressions on the space-time manifold of ECT are derived. A new derivative operator d ∗ is introduced to develop the calculus on space-time manifold of ECT. It is obtained by taking the covariant derivative of an associated tensor of a form with respect to an asymmetric connections. We have used this differential operator to obtain the form of the Maxwell's equations in the ECT of gravitation. Cartan's equations of structure are also derived through the new derivative operator. It has been shown that unlike the consequences of exterior derivative in Einstein space-time, the repetition of d ∗ on a form of any degree is not zero.

Assessing composition and structure of soft biphasic media from Kelvin-Voigt fractional derivative model parameters

NASA Astrophysics Data System (ADS)

Zhang, Hongmei; Wang, Yue; Fatemi, Mostafa; Insana, Michael F.

2017-03-01

Kelvin-Voigt fractional derivative (KVFD) model parameters have been used to describe viscoelastic properties of soft tissues. However, translating model parameters into a concise set of intrinsic mechanical properties related to tissue composition and structure remains challenging. This paper begins by exploring these relationships using a biphasic emulsion materials with known composition. Mechanical properties are measured by analyzing data from two indentation techniques—ramp-stress relaxation and load-unload hysteresis tests. Material composition is predictably correlated with viscoelastic model parameters. Model parameters estimated from the tests reveal that elastic modulus E 0 closely approximates the shear modulus for pure gelatin. Fractional-order parameter α and time constant τ vary monotonically with the volume fraction of the material’s fluid component. α characterizes medium fluidity and the rate of energy dissipation, and τ is a viscous time constant. Numerical simulations suggest that the viscous coefficient η is proportional to the energy lost during quasi-static force-displacement cycles, E A . The slope of E A versus η is determined by α and the applied indentation ramp time T r. Experimental measurements from phantom and ex vivo liver data show close agreement with theoretical predictions of the η -{{E}A} relation. The relative error is less than 20% for emulsions 22% for liver. We find that KVFD model parameters form a concise features space for biphasic medium characterization that described time-varying mechanical properties. The experimental work was carried out at the Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, IL 61801, USA. Methodological development, including numerical simulation and all data analysis, were carried out at the school of Life Science and Technology, Xi’an JiaoTong University, 710049, China.

The TGAS HR diagram of S-type stars

NASA Astrophysics Data System (ADS)

Shetye, Shreeya; van Eck, Sophie; Jorissen, Alain; van Winckel, Hans; Siess, Lionel

2018-04-01

S-type stars are late-type giants enhanced with s-process elements originating either from nucleosynthesis during the Asymptotic Giant Branch (AGB) or from a pollution by a binary companion. The former are called intrinsic S stars, and the latter extrinsic S stars. The atmospheric parameters of S stars are more numerous than those of M-type giants (C/O ratio and s-process abundances affect the thermal structure and spectral synthesis), and hence they are more difficult to derive. Nevertheless, high-resolution spectroscopic data of S stars combined with the TGAS (Tycho-Gaia Astrometric solution) parallaxes were used to derive effective temperatures, surface gravities, and luminosities. These parameters allow to locate the intrinsic and extrinsic S stars in the Hertzsprung-Russell diagram.

Vibrational spectroscopic and quantum chemical calculations of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide.

PubMed

Chandran, Asha; Varghese, Hema Tresa; Mary, Y Sheena; Panicker, C Yohannan; Manojkumar, T K; Van Alsenoy, Christian; Rajendran, G

2012-02-15

FT-IR and FT-Raman spectra of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide were recorded and analyzed. The vibrational wavenumbers were computing at various levels of theory. The data obtained from theoretical calculations are used to assign vibrational bands obtained experimentally. The results indicate that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and structural parameters. The calculated first hyperpolarizability is comparable with reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound are in agreement with that of similar derivatives. Copyright © 2011 Elsevier B.V. All rights reserved.

Numerical simulation of nonstationary dissipative structures in 3D double-diffusive convection at large Rayleigh numbers

NASA Astrophysics Data System (ADS)

Kozitskiy, Sergey

2018-06-01

Numerical simulation of nonstationary dissipative structures in 3D double-diffusive convection has been performed by using the previously derived system of complex Ginzburg-Landau type amplitude equations, valid in a neighborhood of Hopf bifurcation points. Simulation has shown that the state of spatiotemporal chaos develops in the system. It has the form of nonstationary structures that depend on the parameters of the system. The shape of structures does not depend on the initial conditions, and a limited number of spectral components participate in their formation.

Numerical simulation of nonstationary dissipative structures in 3D double-diffusive convection at large Rayleigh numbers

NASA Astrophysics Data System (ADS)

Kozitskiy, Sergey

2018-05-01

Numerical simulation of nonstationary dissipative structures in 3D double-diffusive convection has been performed by using the previously derived system of complex Ginzburg-Landau type amplitude equations, valid in a neighborhood of Hopf bifurcation points. Simulation has shown that the state of spatiotemporal chaos develops in the system. It has the form of nonstationary structures that depend on the parameters of the system. The shape of structures does not depend on the initial conditions, and a limited number of spectral components participate in their formation.

Structure of a randomly grown 2-d network.

PubMed

Ajazi, Fioralba; Napolitano, George M; Turova, Tatyana; Zaurbek, Izbassar

2015-10-01

We introduce a growing random network on a plane as a model of a growing neuronal network. The properties of the structure of the induced graph are derived. We compare our results with available data. In particular, it is shown that depending on the parameters of the model the system undergoes in time different phases of the structure. We conclude with a possible explanation of some empirical data on the connections between neurons. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xie, Haixia; Li, Bo; Huang, Zhenghua

How the solar corona is heated to high temperatures remains an unsolved mystery in solar physics. In the present study we analyze observations of 50 whole active region loops taken with the Extreme-ultraviolet Imaging Spectrometer on board the Hinode satellite. Eleven loops were classified as cool loops (<1 MK) and 39 as warm loops (1–2 MK). We study their plasma parameters, such as densities, temperatures, filling factors, nonthermal velocities, and Doppler velocities. We combine spectroscopic analysis with linear force-free magnetic field extrapolation to derive the 3D structure and positioning of the loops, their lengths and heights, and the magnetic fieldmore » strength along the loops. We use density-sensitive line pairs from Fe xii, Fe xiii, Si x, and Mg vii ions to obtain electron densities by taking special care of intensity background subtraction. The emission measure loci method is used to obtain the loop temperatures. We find that the loops are nearly isothermal along the line of sight. Their filling factors are between 8% and 89%. We also compare the observed parameters with the theoretical Rosner–Tucker–Vaiana (RTV) scaling law. We find that most of the loops are in an overpressure state relative to the RTV predictions. In a follow-up study, we will report a heating model of a parallel-cascade-based mechanism and will compare the model parameters with the loop plasma and structural parameters derived here.« less

Dynamics of Female Pelvic Floor Function Using Urodynamics, Ultrasound and Magnetic Resonance Imaging (MRI)

PubMed Central

Constantinou, Christos E.

2009-01-01

In this review the diagnostic potential of evaluating female pelvic floor muscle (PFM)) function using magnetic and ultrasound imaging in the context of urodynamic observations is considered in terms of determining the mechanisms of urinary continence. A new approach is used to consider the dynamics of PFM activity by introducing new parameters derived from imaging. Novel image processing techniques are applied to illustrate the static anatomy and dynamics PFM function of stress incontinent women pre and post operatively as compared to asymptomatic subjects. Function was evaluated from the dynamics of organ displacement produced during voluntary and reflex activation. Technical innovations include the use of ultrasound analysis of movement of structures during maneuvers that are associated with external stimuli. Enabling this approach is the development of criteria and fresh and unique parameters that define the kinematics of PFM function. Principal among these parameters, are displacement, velocity, acceleration and the trajectory of pelvic floor landmarks. To accomplish this objective, movement detection, including motion tracking algorithms and segmentation algorithms were developed to derive new parameters of trajectory, displacement, velocity and acceleration, and strain of pelvic structures during different maneuvers. Results highlight the importance of timing the movement and deformation to fast and stressful maneuvers, which are important for understanding the neuromuscular control and function of PFM. Furthermore, observations suggest that timing of responses is a significant factor separating the continent from the incontinent subjects. PMID:19303690

Sorption of benzotriazoles under the conditions of RP HPLC

NASA Astrophysics Data System (ADS)

Dzhabieva, S. A.; Kurbatova, S. V.; Belousova, Z. P.

2016-02-01

The results of a chromatographic study of sorption of several benzotriazole derivatives on octadecyl silica gel were reported. The physicochemical and electronic parameters of benzotriazoles were calculated. The effect of the structure of analyte molecules and eluent composition on chromatographic retention of these substances was analyzed.

Variation of the subsidence parameters, effective thermal conductivity, and mantle dynamics

NASA Astrophysics Data System (ADS)

Adam, C.; King, S. D.; Vidal, V.; Rabinowicz, M.; Jalobeanu, A.; Yoshida, M.

2015-09-01

The subsidence of young seafloor is generally considered to be a passive phenomenon related to the conductive cooling of the lithosphere after its creation at mid-oceanic ridges. Recent alternative theories suggest that the mantle dynamics plays an important role in the structure and depth of the oceanic lithosphere. However, the link between mantle dynamics and seafloor subsidence has still to be quantitatively assessed. Here we provide a statistical study of the subsidence parameters (subsidence rate and ridge depth) for all the oceans. These parameters are retrieved through two independent methods, the positive outliers method, a classical method used in signal processing, and through the MiFil method. From the subsidence rate, we compute the effective thermal conductivity, keff, which ranges between 1 and 7 W m-1 K-1. We also model the mantle flow pattern from the S40RTS tomography model. The density anomalies derived from S40RTS are used to compute the instantaneous flow in a global 3D spherical geometry. We show that departures from the keff = 3 Wm-1K-1 standard value are systematically related to mantle processes and not to lithospheric structure. Regions characterized by keff > 3 Wm-1K-1 are associated with mantle uplifts (mantle plumes or other local anomalies). Regions characterized by keff < 3 Wm-1K-1 are related to large-scale mantle downwellings such as the Australia-Antarctic Discordance (AAD) or the return flow from the South Pacific Superswell to the East Pacific Rise. This demonstrates that mantle dynamics plays a major role in the shaping of the oceanic seafloor. In particular, the parameters generally considered to quantify the lithosphere structure, such as the thermal conductivity, are not only representative of this structure but also incorporate signals from the mantle convection occurring beneath the lithosphere. The dynamic topography computed from the S40RTS tomography model reproduces the subsidence pattern observed in the bathymetry. Overall we find a good correlation between the subsidence parameters derived from the bathymetry and the dynamic topography. This demonstrates that these parameters are strongly dependent on mantle dynamics.

Simultaneous inversion of intrinsic and scattering attenuation parameters incorporating multiple scattering effect

NASA Astrophysics Data System (ADS)

Ogiso, M.

2017-12-01

Heterogeneous attenuation structure is important for not only understanding the earth structure and seismotectonics, but also ground motion prediction. Attenuation of ground motion in high frequency range is often characterized by the distribution of intrinsic and scattering attenuation parameters (intrinsic Q and scattering coefficient). From the viewpoint of ground motion prediction, both intrinsic and scattering attenuation affect the maximum amplitude of ground motion while scattering attenuation also affect the duration time of ground motion. Hence, estimation of both attenuation parameters will lead to sophisticate the ground motion prediction. In this study, we try to estimate both parameters in southwestern Japan in a tomographic manner. We will conduct envelope fitting of seismic coda since coda has sensitivity to both intrinsic attenuation and scattering coefficients. Recently, Takeuchi (2016) successfully calculated differential envelope when these parameters have fluctuations. We adopted his equations to calculate partial derivatives of these parameters since we did not need to assume homogeneous velocity structure. Matrix for inversion of structural parameters would become too huge to solve in a straightforward manner. Hence, we adopted ART-type Bayesian Reconstruction Method (Hirahara, 1998) to project the difference of envelopes to structural parameters iteratively. We conducted checkerboard reconstruction test. We assumed checkerboard pattern of 0.4 degree interval in horizontal direction and 20 km in depth direction. Reconstructed structures well reproduced the assumed pattern in shallower part while not in deeper part. Since the inversion kernel has large sensitivity around source and stations, resolution in deeper part would be limited due to the sparse distribution of earthquakes. To apply the inversion method which described above to actual waveforms, we have to correct the effects of source and site amplification term. We consider these issues to estimate the actual intrinsic and scattering structures of the target region.Acknowledgment We used the waveforms of Hi-net, NIED. This study was supported by the Earthquake Research Institute of the University of Tokyo cooperative research program.

Fundamental limits in 3D landmark localization.

PubMed

Rohr, Karl

2005-01-01

This work analyses the accuracy of estimating the location of 3D landmarks and characteristic image structures. Based on nonlinear estimation theory we study the minimal stochastic errors of the position estimate caused by noisy data. Given analytic models of the image intensities we derive closed-form expressions for the Cramér-Rao bound for different 3D structures such as 3D edges, 3D ridges, 3D lines, and 3D blobs. It turns out, that the precision of localization depends on the noise level, the size of the region-of-interest, the width of the intensity transitions, as well as on other parameters describing the considered image structure. The derived lower bounds can serve as benchmarks and the performance of existing algorithms can be compared with them. To give an impression of the achievable accuracy numeric examples are presented. Moreover, by experimental investigations we demonstrate that the derived lower bounds can be achieved by fitting parametric intensity models directly to the image data.

X-ray structures of the anticoagulants coumatetralyl and chlorophacinone. Theoretical calculations and SAR investigations on thirteen anticoagulant rodenticides

NASA Astrophysics Data System (ADS)

Dolmella, A.; Gatto, S.; Girardi, E.; Bandoli, G.

1999-12-01

Coumatetralyl and chlorophacinone, two substances related to 4-hydroxycoumarin (HC) and to 1,3-indandione (ID), respectively, show activity as anticoagulant rodenticides. In the present study we have investigated the solid-state structures of coumatetralyl and chlorophacinone by means of X-ray single-crystal and powder diffraction, along with thermal analysis. The crystal structures of the two compounds have been used as input geometries for a series of computational chemistry efforts, involving other anticoagulant derivatives as well. Thus, ab initio, semiempirical molecular orbital, molecular mechanics and molecular dynamics/simulated annealing calculations have been performed on thirteen anticoagulant rodenticides. In particular, the annealing calculations have been made to assess the conformational freedom of the compounds under scrutiny. All the generated conformers have been classified into families. The classification has first been made empirically, and then validated by means of a cluster analysis. A number of structural and physico-chemical parameters derived from the calculations has been used in turn for structure-activity relationships (SARs) investigations. In the latter, we have assessed how the selected parameters affect toxicity. The results seem to be consistent with a three-dimensional biophore model, in which higher toxicity is predicted for the more voluminous rodenticides. We suggest that these compounds better fit the active site of the target enzyme vitamin K 2,3-epoxide reductase (KO-reductase).

Modal density of rectangular structures in a wide frequency range

NASA Astrophysics Data System (ADS)

Parrinello, A.; Ghiringhelli, G. L.

2018-04-01

A novel approach to investigate the modal density of a rectangular structure in a wide frequency range is presented. First, the modal density is derived, in the whole frequency range of interest, on the basis of sound transmission through the infinite counterpart of the structure; then, it is corrected by means of the low-frequency modal behavior of the structure, taking into account actual size and boundary conditions. A statistical analysis reveals the connection between the modal density of the structure and the transmission of sound through its thickness. A transfer matrix approach is used to compute the required acoustic parameters, making it possible to deal with structures having arbitrary stratifications of different layers. A finite element method is applied on coarse grids to derive the first few eigenfrequencies required to correct the modal density. Both the transfer matrix approach and the coarse grids involved in the finite element analysis grant high efficiency. Comparison with alternative formulations demonstrates the effectiveness of the proposed methodology.

Around the macrolide - Impact of 3D structure of macrocycles on lipophilicity and cellular accumulation.

PubMed

Koštrun, Sanja; Munic Kos, Vesna; Matanović Škugor, Maja; Palej Jakopović, Ivana; Malnar, Ivica; Dragojević, Snježana; Ralić, Jovica; Alihodžić, Sulejman

2017-06-16

The aim of this study was to investigate lipophilicity and cellular accumulation of rationally designed azithromycin and clarithromycin derivatives at the molecular level. The effect of substitution site and substituent properties on a global physico-chemical profile and cellular accumulation of investigated compounds was studied using calculated structural parameters as well as experimentally determined lipophilicity. In silico models based on the 3D structure of molecules were generated to investigate conformational effect on studied properties and to enable prediction of lipophilicity and cellular accumulation for this class of molecules based on non-empirical parameters. The applicability of developed models was explored on a validation and test sets and compared with previously developed empirical models. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

Structural identifiability analyses of candidate models for in vitro Pitavastatin hepatic uptake.

PubMed

Grandjean, Thomas R B; Chappell, Michael J; Yates, James W T; Evans, Neil D

2014-05-01

In this paper a review of the application of four different techniques (a version of the similarity transformation approach for autonomous uncontrolled systems, a non-differential input/output observable normal form approach, the characteristic set differential algebra and a recent algebraic input/output relationship approach) to determine the structural identifiability of certain in vitro nonlinear pharmacokinetic models is provided. The Organic Anion Transporting Polypeptide (OATP) substrate, Pitavastatin, is used as a probe on freshly isolated animal and human hepatocytes. Candidate pharmacokinetic non-linear compartmental models have been derived to characterise the uptake process of Pitavastatin. As a prerequisite to parameter estimation, structural identifiability analyses are performed to establish that all unknown parameters can be identified from the experimental observations available. Copyright © 2013. Published by Elsevier Ireland Ltd.

Structure-activity correlations for organophosphorus ester anticholinesterases. Part 2: CNDO/2 calculations applied to ester hydrolysis rates

NASA Technical Reports Server (NTRS)

Johnson, H.; Kenley, R. A.; Rynard, C.; Golub, M. A.

1984-01-01

Quantitative structure-activity relationships are presented for the hydrolysis of organophosphorus esters, RR'P(O)X, where R and R' are alkyl and/or alkoxy groups and X is fluorine, chlorine or a phenoxy group. CNDO/2 calculations provide values for molecular parameters that correlate with alkaline hydrolysis rates. For each subset of esters with the same leaving group, X, the CNDO-derived net atomic charge at the central phosphorus atom correlates well with the alkaline hydrolysis rate constants. For the whole set of esters with different leaving groups, equations are derived that relate charge, orbital energy and bond order to the hydrolysis rate constants.

Assessment of the electronic structure and properties of trichothecene toxins using density functional theory

USDA-ARS?s Scientific Manuscript database

A comprehensive quantum chemical study was carried out on 34 type A and type B trichothecenes, including selected derivatives and biosynthetic precursors of deoxynivalenol, nivalenol, and T-2 toxin. Quantum parameters, Natural Bond Orbital (NBO) analysis, and molecular properties were calculated on ...

Ranges of applicability for the continuum beam model in the mechanics of carbon nanotubes and nanorods

NASA Technical Reports Server (NTRS)

Harik, V. M.

2001-01-01

Limitations in the validity of the continuum beam model for carbon nanotubes (NTs) and nanorods are examined. Applicability of all assumptions used in the model is restricted by the two criteria for geometric parameters that characterize the structure of NTs. The key non-dimensional parameters that control the NT buckling behavior are derived via dimensional analysis of the nanomechanical problem. A mechanical law of geometric similitude for NT buckling is extended from continuum mechanics for different molecular structures. A model applicability map, where two classes of beam-like NTs are identified, is constructed for distinct ranges of non-dimensional parameters. Expressions for the critical buckling loads and strains are tailored for two classes of NTs and compared with the data provided by the molecular dynamics simulations. copyright 2001 Elsevier Science Ltd. All rights reserved.

Estimation of Boreal Forest Biomass Using Spaceborne SAR Systems

NASA Technical Reports Server (NTRS)

Saatchi, Sassan; Moghaddam, Mahta

1995-01-01

In this paper, we report on the use of a semiempirical algorithm derived from a two layer radar backscatter model for forest canopies. The model stratifies the forest canopy into crown and stem layers, separates the structural and biometric attributes of the canopy. The structural parameters are estimated by training the model with polarimetric SAR (synthetic aperture radar) data acquired over homogeneous stands with known above ground biomass. Given the structural parameters, the semi-empirical algorithm has four remaining parameters, crown biomass, stem biomass, surface soil moisture, and surface rms height that can be estimated by at least four independent SAR measurements. The algorithm has been used to generate biomass maps over the entire images acquired by JPL AIRSAR and SIR-C SAR systems. The semi-empirical algorithms are then modified to be used by single frequency radar systems such as ERS-1, JERS-1, and Radarsat. The accuracy. of biomass estimation from single channel radars is compared with the case when the channels are used together in synergism or in a polarimetric system.

Structural investigation of HIV-1 nonnucleoside reverse transcriptase inhibitors: 2-Aryl-substituted benzimidazoles

NASA Astrophysics Data System (ADS)

Ziółkowska, Natasza E.; Michejda, Christopher J.; Bujacz, Grzegorz D.

2009-11-01

Acquired immunodeficiency syndrome (AIDS) caused by the human immunodeficiency virus (HIV) is one of the most destructive epidemics in history. Inhibitors of HIV enzymes are the main targets to develop drugs against that disease. Nonnucleoside reverse transcriptase inhibitors of HIV-1 (NNRTIs) are potentially effective and nontoxic. Structural studies provide information necessary to design more active compounds. The crystal structures of four NNRTI derivatives of 2-aryl-substituted N-benzyl-benzimidazole are presented here. Analysis of the geometrical parameters shows that the structures of the investigated inhibitors are rigid. The important geometrical parameter is the dihedral angle between the planes of the π-electron systems of the benzymidazole and benzyl moieties. The values of these dihedral angles are in a narrow range for all investigated inhibitors. There is no significant difference between the structure of the free inhibitor and the inhibitor in the complex with RT HIV-1. X-ray structures of the investigated inhibitors are a good basis for modeling enzyme-inhibitor interactions in rational drug design.

Assessing statistical differences between parameters estimates in Partial Least Squares path modeling.

PubMed

Rodríguez-Entrena, Macario; Schuberth, Florian; Gelhard, Carsten

2018-01-01

Structural equation modeling using partial least squares (PLS-SEM) has become a main-stream modeling approach in various disciplines. Nevertheless, prior literature still lacks a practical guidance on how to properly test for differences between parameter estimates. Whereas existing techniques such as parametric and non-parametric approaches in PLS multi-group analysis solely allow to assess differences between parameters that are estimated for different subpopulations, the study at hand introduces a technique that allows to also assess whether two parameter estimates that are derived from the same sample are statistically different. To illustrate this advancement to PLS-SEM, we particularly refer to a reduced version of the well-established technology acceptance model.

The GUP and quantum Raychaudhuri equation

NASA Astrophysics Data System (ADS)

Vagenas, Elias C.; Alasfar, Lina; Alsaleh, Salwa M.; Ali, Ahmed Farag

2018-06-01

In this paper, we compare the quantum corrections to the Schwarzschild black hole temperature due to quadratic and linear-quadratic generalised uncertainty principle, with the corrections from the quantum Raychaudhuri equation. The reason for this comparison is to connect the deformation parameters β0 and α0 with η which is the parameter that characterises the quantum Raychaudhuri equation. The derived relation between the parameters appears to depend on the relative scale of the system (black hole), which could be read as a beta function equation for the quadratic deformation parameter β0. This study shows a correspondence between the two phenomenological approaches and indicates that quantum Raychaudhuri equation implies the existence of a crystal-like structure of spacetime.

Optical absorption in planar graphene superlattice: The role of structural parameters

NASA Astrophysics Data System (ADS)

Azadi, L.; Shojaei, S.

2018-04-01

We theoretically studied the optically driven interband transitions in a planar graphene superlattices (PGSL) formed by patterning graphene sheet on laterally hetrostructured substrate as Sio2/hBN. A tunable optical transitions between minibands is observed based on engineering structural parameters. We derive analytically expression for optical absorption from two-band model. Considerable optical absorption is obtained for different ratios between widths of heterostructured substrate and is explained analytically from the view point of wavefunction engineering and miniband dispersion, in details. The role of different statuses of polarization as circular and linear are considered. Our study paves a way toward the control of optical properties of PGSLs to be implemented in optoelectronics devices.

MRAC Control with Prior Model Knowledge for Asymmetric Damaged Aircraft

PubMed Central

Zhang, Jing

2015-01-01

This paper develops a novel state-tracking multivariable model reference adaptive control (MRAC) technique utilizing prior knowledge of plant models to recover control performance of an asymmetric structural damaged aircraft. A modification of linear model representation is given. With prior knowledge on structural damage, a polytope linear parameter varying (LPV) model is derived to cover all concerned damage conditions. An MRAC method is developed for the polytope model, of which the stability and asymptotic error convergence are theoretically proved. The proposed technique reduces the number of parameters to be adapted and thus decreases computational cost and requires less input information. The method is validated by simulations on NASA generic transport model (GTM) with damage. PMID:26180839

Estimation of the characteristic parameters of the multilayered film model using the patterson differential function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Astaf'ev, S. B., E-mail: webmaster@ns.crys.ras.ru; Shchedrin, B. M.; Yanusova, L. G.

The possibility of estimating the layered film structural parameters by constructing the autocorrelation function P{sub F}(z) (referred to as the Patterson differential function) for the derivative d{rho}/dz of electron density along the normal to the sample surface has been considered. An analytical expression P{sub F}(z) is presented for a multilayered film within the box model of the electron density profile. The possibilities of selecting structural information about layered films by analyzing the features of this function are demonstrated by model and real examples, in particular, by applying the method of shifted systems of peaks for the function P{sub F}(z).

Optimization of structures to satisfy a flutter velocity constraint by use of quadratic equation fitting. M.S. Thesis

NASA Technical Reports Server (NTRS)

Motiwalla, S. K.

1973-01-01

Using the first and the second derivative of flutter velocity with respect to the parameters, the velocity hypersurface is made quadratic. This greatly simplifies the numerical procedure developed for determining the values of the design parameters such that a specified flutter velocity constraint is satisfied and the total structural mass is near a relative minimum. A search procedure is presented utilizing two gradient search methods and a gradient projection method. The procedure is applied to the design of a box beam, using finite-element representation. The results indicate that the procedure developed yields substantial design improvement satisfying the specified constraint and does converge to near a local optimum.

Temperature Responses of Soil Organic Matter Components With Varying Recalcitrance

NASA Astrophysics Data System (ADS)

Simpson, M. J.; Feng, X.

2007-12-01

The response of soil organic matter (SOM) to global warming remains unclear partly due to the chemical heterogeneity of SOM composition. In this study, the decomposition of SOM from two grassland soils was investigated in a one-year laboratory incubation at six different temperatures. SOM was separated into solvent- extractable compounds, suberin- and cutin-derived compounds, and lignin monomers by solvent extraction, base hydrolysis, and CuO oxidation, respectively. These SOM components had distinct chemical structures and recalcitrance, and their decomposition was fitted by a two-pool exponential decay model. The stability of SOM components was assessed using geochemical parameters and kinetic parameters derived from model fitting. Lignin monomers exhibited much lower decay rates than solvent-extractable compounds and a relatively low percentage of lignin monomers partitioned into the labile SOM pool, which confirmed the generally accepted recalcitrance of lignin compounds. Suberin- and cutin-derived compounds had a poor fitting for the exponential decay model, and their recalcitrance was shown by the geochemical degradation parameter which stabilized during the incubation. The aliphatic components of suberin degraded faster than cutin-derived compounds, suggesting that cutin-derived compounds in the soil may be at a higher stage of degradation than suberin- derived compounds. The temperature sensitivity of decomposition, expressed as Q10, was derived from the relationship between temperature and SOM decay rates. SOM components exhibited varying temperature responses and the decomposition of the recalcitrant lignin monomers had much higher Q10 values than soil respiration or the solvent-extractable compounds decomposition. Our study shows that the decomposition of recalcitrant SOM is highly sensitive to temperature, more so than bulk soil mineralization. This observation suggests a potential acceleration in the degradation of the recalcitrant SOM pool with global warming.

Biomimetic plasmonic color generated by the single-layer coaxial honeycomb nanostructure arrays

NASA Astrophysics Data System (ADS)

Zhao, Jiancun; Gao, Bo; Li, Haoyong; Yu, Xiaochang; Yang, Xiaoming; Yu, Yiting

2017-07-01

We proposed a periodic coaxial honeycomb nanostructure array patterned in a silver film to realize the plasmonic structural color, which was inspired from natural honeybee hives. The spectral characteristics of the structure with variant geometrical parameters are investigated by employing a finite-difference time-domain method, and the corresponding colors are thus derived by calculating XYZ tristimulus values corresponding with the transmission spectra. The study demonstrates that the suggested structure with only a single layer has high transmission, narrow full-width at half-maximum, and wide color tunability by changing geometrical parameters. Therefore, the plasmonic colors realized possess a high color brightness, saturation, as well as a wide color gamut. In addition, the strong polarization independence makes it more attractive for practical applications. These results indicate that the recommended color-generating plasmonic structure has various potential applications in highly integrated optoelectronic devices, such as color filters and high-definition displays.

High intersubband absorption in long-wave quantum well infrared photodetector based on waveguide resonance

NASA Astrophysics Data System (ADS)

Zheng, Yuanliao; Chen, Pingping; Ding, Jiayi; Yang, Heming; Nie, Xiaofei; Zhou, Xiaohao; Chen, Xiaoshuang; Lu, Wei

2018-06-01

A hybrid structure consisting of periodic gold stripes and an overlaying gold film has been proposed as the optical coupler of a long-wave quantum well infrared photodetector. Absorption spectra and field distributions of the structure at back-side normal incidence are calculated by the finite difference time-domain method. The results indicate that the intersubband absorption can be greatly enhanced based on the waveguide resonance as well as the surface plasmon polariton (SPP) mode. With the optimized structural parameters of the periodic gold stripes, the maximal intersubband absorption can exceed 80%, which is much higher than the SPP-enhanced intersubband absorption (<50%) and about 6 times the one of the standard device. The relationship between the structural parameters and the waveguide resonant wavelength is derived. Other advantages of the efficient optical coupling based on waveguide resonance are also discussed.

Experimental and calculated structural parameters of 5-trihalomethyl-4,5-dihydro-1 H-pyrazole derivatives, novel analgesic agents

NASA Astrophysics Data System (ADS)

Machado, Pablo; Campos, Patrick T.; Lima, Glauber R.; Rosa, Fernanda A.; Flores, Alex F. C.; Bonacorso, Helio G.; Zanatta, Nilo; Martins, Marcos A. P.

2009-01-01

The crystal structures of four novel analgesic agents, methyl 5-hydroxy-3- or 4-methyl-5-trichloro[trifluoro]methyl-4,5-dihydro-1 H-pyrazole-1-carboxylate, have been determined by X-ray diffractometry. The data demonstrated that the molecular packing was stabilized mainly by O sbnd H⋯O hydrogen bonds of the 5-hydroxy and 1-carboxymethyl groups. The 4,5-dihydro-1 H-pyrazole rings were obtained as almost planar structures showing RMS deviation at a range of 0.0052-0.0805 Å. Additionally, computational investigation using semi-empirical AM1 and PM3 methods were performed to find a correlation between experimental and calculated geometrical parameters. The data obtained suggest that the structural data furnished by the AM1 method is in better agreement with those experimentally determined for the above compounds.

Probabilistic durability assessment of concrete structures in marine environments: Reliability and sensitivity analysis

NASA Astrophysics Data System (ADS)

Yu, Bo; Ning, Chao-lie; Li, Bing

2017-03-01

A probabilistic framework for durability assessment of concrete structures in marine environments was proposed in terms of reliability and sensitivity analysis, which takes into account the uncertainties under the environmental, material, structural and executional conditions. A time-dependent probabilistic model of chloride ingress was established first to consider the variations in various governing parameters, such as the chloride concentration, chloride diffusion coefficient, and age factor. Then the Nataf transformation was adopted to transform the non-normal random variables from the original physical space into the independent standard Normal space. After that the durability limit state function and its gradient vector with respect to the original physical parameters were derived analytically, based on which the first-order reliability method was adopted to analyze the time-dependent reliability and parametric sensitivity of concrete structures in marine environments. The accuracy of the proposed method was verified by comparing with the second-order reliability method and the Monte Carlo simulation. Finally, the influences of environmental conditions, material properties, structural parameters and execution conditions on the time-dependent reliability of concrete structures in marine environments were also investigated. The proposed probabilistic framework can be implemented in the decision-making algorithm for the maintenance and repair of deteriorating concrete structures in marine environments.

Higher-Order Nonlinear Effects on Wave Structures in a Multispecies Plasma with Nonisothermal Electrons

NASA Astrophysics Data System (ADS)

Gill, Tarsem Singh; Bala, Parveen; Kaur, Harvinder

2010-04-01

In the present investigation, we have studied ion-acoustic solitary waves in a plasma consisting of warm positive and negative ions and nonisothermal electron distribution. We have used reductive perturbation theory (RPT) and derived a dispersion relation which supports only two ion-acoustic modes, viz. slow and fast. The expression for phase velocities of these modes is observed to be a function of parameters like nonisothermality, charge and mass ratio, and relative temperature of ions. A modified Korteweg-de Vries (KdV) equation with a (1+1/2) nonlinearity, also known as Schamel-mKdV model, is derived. RPT is further extended to include the contribution of higher-order terms. The results of numerical computation for such contributions are shown in the form of graphs in different parameter regimes for both, slow and fast ion-acoustic solitary waves having several interesting features. For the departure from the isothermally distributed electrons, a generalized KdV equation is derived and solved. It is observed that both rarefactive and compressive solitons exist for the isothermal case. However, nonisothermality supports only the compressive type of solitons in the given parameter regime.

A simple method for identifying parameter correlations in partially observed linear dynamic models.

PubMed

Li, Pu; Vu, Quoc Dong

2015-12-14

Parameter estimation represents one of the most significant challenges in systems biology. This is because biological models commonly contain a large number of parameters among which there may be functional interrelationships, thus leading to the problem of non-identifiability. Although identifiability analysis has been extensively studied by analytical as well as numerical approaches, systematic methods for remedying practically non-identifiable models have rarely been investigated. We propose a simple method for identifying pairwise correlations and higher order interrelationships of parameters in partially observed linear dynamic models. This is made by derivation of the output sensitivity matrix and analysis of the linear dependencies of its columns. Consequently, analytical relations between the identifiability of the model parameters and the initial conditions as well as the input functions can be achieved. In the case of structural non-identifiability, identifiable combinations can be obtained by solving the resulting homogenous linear equations. In the case of practical non-identifiability, experiment conditions (i.e. initial condition and constant control signals) can be provided which are necessary for remedying the non-identifiability and unique parameter estimation. It is noted that the approach does not consider noisy data. In this way, the practical non-identifiability issue, which is popular for linear biological models, can be remedied. Several linear compartment models including an insulin receptor dynamics model are taken to illustrate the application of the proposed approach. Both structural and practical identifiability of partially observed linear dynamic models can be clarified by the proposed method. The result of this method provides important information for experimental design to remedy the practical non-identifiability if applicable. The derivation of the method is straightforward and thus the algorithm can be easily implemented into a software packet.

On the ab initio evaluation of Hubbard parameters. II. The κ-(BEDT-TTF)2Cu[N(CN)2]Br crystal

NASA Astrophysics Data System (ADS)

Fortunelli, Alessandro; Painelli, Anna

1997-05-01

A previously proposed approach for the ab initio evaluation of Hubbard parameters is applied to BEDT-TTF dimers. The dimers are positioned according to four geometries taken as the first neighbors from the experimental data on the κ-(BEDT-TTF)2Cu[N(CN)2]Br crystal. RHF-SCF, CAS-SCF and frozen-orbital calculations using the 6-31G** basis set are performed with different values of the total charge, allowing us to derive all the relevant parameters. It is found that the electronic structure of the BEDT-TTF planes is adequately described by the standard Extended Hubbard Model, with the off-diagonal electron-electron interaction terms (X and W) of negligible size. The derived parameters are in good agreement with available experimental data. Comparison with previous theoretical estimates shows that the t values compare well with those obtained from Extended Hückel Theory (whereas the minimal basis set estimates are completely unreliable). On the other hand, the Uaeff values exhibit an appreciable dependence on the chemical environment.

QUS devices for assessment of osteoporosis

NASA Astrophysics Data System (ADS)

Langton, Christian

2002-05-01

The acronym QUS (Quantitative Ultrasound) is now widely used to describe ultrasound assessment of osteoporosis, a disease primarily manifested by fragility fractures of the wrist and hip along with shortening of the spine. There is currently available a plethora of commercial QUS devices, measuring various anatomic sites including the heel, finger, and tibia. Largely through commercial rather than scientific drivers, the parameters reported often differ significantly from the two fundamental parameters of velocity and attenuation. Attenuation at the heel is generally reported as BUA (broadband ultrasound attenuation, the linearly regressed increase in attenuation between 200 and 600 kHz). Velocity derivatives include bone, heel, TOF, and AdV. Further, velocity and BUA parameters may be mathematically combined to provide proprietary parameters including ``stiffness'' and ``QUI.'' In terms of clinical utility, the situation is further complicated by ultrasound being inherently dependent upon ``bone quality'' (e.g., structure) in addition to ``bone quantity'' (generally expressed as BMD, bone mineral density). Hence the BMD derived WHO criteria for osteoporosis and osteopenia may not be directly applied to QUS. There is therefore an urgent need to understand the fundamental dependence of QUS parameters, to perform calibration and cross-correlation studies of QUS devices, and to define its clinical utility.

Scaling of electromagnetic transducers for shunt damping and energy harvesting

NASA Astrophysics Data System (ADS)

Elliott, Stephen J.; Zilletti, Michele

2014-04-01

In order for an electromagnetic transducer to operate well as either a mechanical shunt damper or as a vibration energy harvester, it must have good electromechanical coupling. A simple two-port analysis is used to derive a non-dimensional measure of electromechanical coupling, which must be large compared with unity for efficient operation in both of these applications. The two-port parameters for an inertial electromagnetic transducer are derived, from which this non-dimensional coupling parameter can be evaluated. The largest value that this parameter takes is approximately equal to the square of the magnetic flux density times the length of wire in the field, divided by the mechanical damping times the electrical resistance. This parameter is found to be only of the order of one for voice coil devices that weigh approximately 1 kg, and so such devices are generally not efficient, within the definition used here, in either of these applications. The non-dimensional coupling parameter is found to scale in approximate proportion to the device's characteristic length, however, and so although miniaturised devices are less efficient, greater efficiency can be obtained with large devices, such as those used to control civil engineering structures.

A pharmacometric case study regarding the sensitivity of structural model parameter estimation to error in patient reported dosing times.

PubMed

Knights, Jonathan; Rohatagi, Shashank

2015-12-01

Although there is a body of literature focused on minimizing the effect of dosing inaccuracies on pharmacokinetic (PK) parameter estimation, most of the work centers on missing doses. No attempt has been made to specifically characterize the effect of error in reported dosing times. Additionally, existing work has largely dealt with cases in which the compound of interest is dosed at an interval no less than its terminal half-life. This work provides a case study investigating how error in patient reported dosing times might affect the accuracy of structural model parameter estimation under sparse sampling conditions when the dosing interval is less than the terminal half-life of the compound, and the underlying kinetics are monoexponential. Additional effects due to noncompliance with dosing events are not explored and it is assumed that the structural model and reasonable initial estimates of the model parameters are known. Under the conditions of our simulations, with structural model CV % ranging from ~20 to 60 %, parameter estimation inaccuracy derived from error in reported dosing times was largely controlled around 10 % on average. Given that no observed dosing was included in the design and sparse sampling was utilized, we believe these error results represent a practical ceiling given the variability and parameter estimates for the one-compartment model. The findings suggest additional investigations may be of interest and are noteworthy given the inability of current PK software platforms to accommodate error in dosing times.

New envelope solitons for Gerdjikov-Ivanov model in nonlinear fiber optics

NASA Astrophysics Data System (ADS)

Triki, Houria; Alqahtani, Rubayyi T.; Zhou, Qin; Biswas, Anjan

2017-11-01

Exact soliton solutions in a class of derivative nonlinear Schrödinger equations including a pure quintic nonlinearity are investigated. By means of the coupled amplitude-phase formulation, we derive a nonlinear differential equation describing the evolution of the wave amplitude in the non-Kerr quintic media. The resulting amplitude equation is then solved to get exact analytical chirped bright, kink, antikink, and singular soliton solutions for the model. It is also shown that the nonlinear chirp associated with these solitons is crucially dependent on the wave intensity and related to self-steepening and group velocity dispersion parameters. Parametric conditions on physical parameters for the existence of chirped solitons are also presented. These localized structures exist due to a balance among quintic nonlinearity, group velocity dispersion, and self-steepening effects.

Spherical galaxies.

NASA Astrophysics Data System (ADS)

Telles, J. E.; de Souza, R. E.; Penereiro, J. C.

1990-11-01

RESUMEN. Presentamos fotometria fotografica de 8 objetos y espectrosco- pla para 3 galaxias, las cuales son buenos candidatos para galaxias esfericas. Los resultados fotometricos se presentan en la forma de iso- fotas y de perfiles radiales promedlo, de los cuales se derivan para- metros estructurales. Estas observaciones combinadas con parametros di- namicos obtenidos de observaciones espectrosc6picas, son consistentes con el plano fundamental derivado por Djorgovski y Davis (1987). ABSTRACT. We present photographic surface photometry for 8 objects and spectroscopy for 3 galaxies which are good candidates for spherical galaxies. Photometric results are presented in the form of isophotes and mean radial profiles from which we derived structural parameters. These observations combined with dynamical parameters obtained from spectroscopic observations are consistent with the fundamental plane derived by Djorgovski and Davis (1987). Keq wo : CALAXIES-ELLIPTICAL

Plate equations for piezoelectrically actuated flexural mode ultrasound transducers.

PubMed

Perçin, Gökhan

2003-01-01

This paper considers variational methods to derive two-dimensional plate equations for piezoelectrically actuated flexural mode ultrasound transducers. In the absence of analytical expressions for the equivalent circuit parameters of a flexural mode transducer, it is difficult to calculate its optimal parameters and dimensions, and to choose suitable materials. The influence of coupling between flexural and extensional deformation, and coupling between the structure and the acoustic volume on the dynamic response of piezoelectrically actuated flexural mode transducer is analyzed using variational methods. Variational methods are applied to derive two-dimensional plate equations for the transducer, and to calculate the coupled electromechanical field variables. In these methods, the variations across the thickness direction vanish by using the stress resultants. Thus, two-dimensional plate equations for a stepwise laminated circular plate are obtained.

Quantitative Structure-Activity Relationship of Insecticidal Activity of Benzyl Ether Diamidine Derivatives

NASA Astrophysics Data System (ADS)

Zhai, Mengting; Chen, Yan; Li, Jing; Zhou, Jun

2017-12-01

The molecular electrongativity distance vector (MEDV-13) was used to describe the molecular structure of benzyl ether diamidine derivatives in this paper, Based on MEDV-13, The three-parameter (M 3, M 15, M 47) QSAR model of insecticidal activity (pIC 50) for 60 benzyl ether diamidine derivatives was constructed by leaps-and-bounds regression (LBR) . The traditional correlation coefficient (R) and the cross-validation correlation coefficient (R CV ) were 0.975 and 0.971, respectively. The robustness of the regression model was validated by Jackknife method, the correlation coefficient R were between 0.971 and 0.983. Meanwhile, the independent variables in the model were tested to be no autocorrelation. The regression results indicate that the model has good robust and predictive capabilities. The research would provide theoretical guidance for the development of new generation of anti African trypanosomiasis drugs with efficiency and low toxicity.

Uncertainty analysis of scintillometers methods in measuring sensible heat fluxes of forest ecosystem

NASA Astrophysics Data System (ADS)

Zheng, N.

2017-12-01

Sensible heat flux (H) is one of the driving factors of surface turbulent motion and energy exchange. Therefore, it is particularly important to measure sensible heat flux accurately at the regional scale. However, due to the heterogeneity of the underlying surface, hydrothermal regime, and different weather conditions, it is difficult to estimate the represented flux at the kilometer scale. The scintillometer have been developed into an effective and universal equipment for deriving heat flux at the regional-scale which based on the turbulence effect of light in the atmosphere since the 1980s. The parameter directly obtained by the scintillometer is the structure parameter of the refractive index of air based on the changes of light intensity fluctuation. Combine with parameters such as temperature structure parameter, zero-plane displacement, surface roughness, wind velocity, air temperature and the other meteorological data heat fluxes can be derived. These additional parameters increase the uncertainties of flux because the difference between the actual feature of turbulent motion and the applicable conditions of turbulence theory. Most previous studies often focused on the constant flux layers that are above the rough sub-layers and homogeneous flat surfaces underlying surfaces with suitable weather conditions. Therefore, the criteria and modified forms of key parameters are invariable. In this study, we conduct investment over the hilly area of northern China with different plants, such as cork oak, cedar-black and locust. On the basis of key research on the threshold and modified forms of saturation with different turbulence intensity, modified forms of Bowen ratio with different drying-and-wetting conditions, universal function for the temperature structure parameter under different atmospheric stability, the dominant sources of uncertainty will be determined. The above study is significant to reveal influence mechanism of uncertainty and explore influence degree of uncertainty with quantitative analysis. The study can provide theoretical basis and technical support for accurately measuring sensible heat fluxes of forest ecosystem with scintillometer method, and can also provide work foundation for further study on role of forest ecosystem in energy balance and climate change.

2D radiative-magnetohydrostatic model of a prominence observed by Hinode, SoHO/SUMER and Meudon/MSDP

NASA Astrophysics Data System (ADS)

Berlicki, A.; Gunar, S.; Heinzel, P.; Schmieder, B.; Schwartz, P.

2011-06-01

Aims: Prominences observed by Hinode show very dynamical and intriguing structures. To understand the mechanisms that are responsible for these moving structures, it is important to know the physical conditions that prevail in fine-structure threads. In the present work we analyse a quiescent prominence with fine structures, which exhibits dynamic behaviour, which was observed in the hydrogen Hα line with Hinode/SOT, Meudon/MSDP and Ondřejov/HSFA2, and simultaneously in hydrogen Lyman lines with SoHO/SUMER during a coordinated campaign. We derive the fine-structure physical parameters of this prominence and also address the questions of the role of the magnetic dips and of the interpretation of the flows. Methods: We calibrate the SoHO/SUMER and Meudon/MSDP data and obtain the line profiles of the hydrogen Lyman series (Lβ to L6), the Ciii (977.03 Å) and Svi (933.40 Å), and Hα along the slit of SoHO/SUMER that crosses the Hinode/SOT prominence. We employ a complex 2D radiation-magnetohydrostatic (RMHS) modelling technique to properly interpret the observed spectral lines and derive the physical parameters of interest. The model was constrained not only with integrated intensities of the lines, but also with the hydrogen line profiles. Results: The slit of SoHO/SUMER is crossing different prominence structures: threads and dark bubbles. Comparing the observed integrated intensities, the depressions of Hα bubbles are clearly identified in the Lyman, Ciii, and Svi lines. To fit the observations, we propose a new 2D model with the following parameters: T = 8000 K, pcen = 0.035 dyn cm-2, B = 5 Gauss, ne = 1010 cm-3, 40 threads each 1000 km wide, plasma β is 3.5 × 10-2. Conclusions: The analysis of Ciii and Svi emission in dark Hα bubbles allows us to conclude that there is no excess of a hotter plasma in these bubbles. The new 2D model allows us to diagnose the orientation of the magnetic field versus the LOS. The 40 threads are integrated along the LOS. We demonstrate that integrated intensities alone are not sufficient to derive the realistic physical parameters of the prominence. The profiles of the Lyman lines and also those of the Hα line are necessary to constrain 2D RMHS models. The magnetic field in threads is horizontal, perpendicular to the LOS, and in the form of shallow dips. With this geometry the dynamics of fine structures in prominences could be interpreted by a shrinkage of the quasi-horizontal magnetic field lines and apparently is not caused by the quasi-vertical bulk flows of the plasma, as Hinode/SOT movies seemingly suggest.

Mass Efficiency Considerations for Thermally Insulated Structural Skin of an Aerospace Vehicle

NASA Technical Reports Server (NTRS)

Blosser, Max L.

2012-01-01

An approximate equation was derived to predict the mass of insulation required to limit the maximum temperature reached by an insulated structure subjected to a transient heating pulse. In the course of the derivation two figures of merit were identified. One figure of merit correlates to the effectiveness of the heat capacity of the underlying structural material in reducing the amount of required insulation. The second figure of merit provides an indicator of the mass efficiency of the insulator material. An iterative, one dimensional finite element analysis was used to size the external insulation required to protect the structure at a single location on the Space Shuttle Orbiter and a reusable launch vehicle. Required insulation masses were calculated for a range of different materials for both structure and insulator. The required insulation masses calculated using the approximate equation were shown to typically agree with finite element results within 10 to 20 percent over the range of parameters studied. Finite element results closely followed the trends indicated by both figures of merit.

Applications of liquid state physics to the earth's core

NASA Technical Reports Server (NTRS)

Stevenson, D. J.

1980-01-01

New results derived for application to the earth's outer core using the modern theory of liquids and the hard-sphere model of liquid structure are presented. An expression derived in terms of the incompressibility and pressure is valid for a high-pressure liquid near its melting point, provided that the pressure is derived from a strongly repulsive pair potential; a relation derived between the melting point and density leads to a melting curve law of essentially the same form as Lindemann's law. Finally, it is shown that the 'core paradox' of Higgins and Kennedy (1971) can occur only if the Gruneisen parameter is smaller than 2/3, and this constant is larger than this value in any liquid for which the pair potential is strongly repulsive.

An advection-diffusion-reaction size-structured fish population dynamics model combined with a statistical parameter estimation procedure: application to the Indian ocean skipjack tuna fishery.

PubMed

Faugeras, Blaise; Maury, Olivier

2005-10-01

We develop an advection-diffusion size-structured fish population dynamics model and apply it to simulate the skipjack tuna population in the Indian Ocean. The model is fully spatialized, and movements are parameterized with oceanographical and biological data; thus it naturally reacts to environment changes. We first formulate an initial-boundary value problem and prove existence of a unique positive solution. We then discuss the numerical scheme chosen for the integration of the simulation model. In a second step we address the parameter estimation problem for such a model. With the help of automatic differentiation, we derive the adjoint code which is used to compute the exact gradient of a Bayesian cost function measuring the distance between the outputs of the model and catch and length frequency data. A sensitivity analysis shows that not all parameters can be estimated from the data. Finally twin experiments in which pertubated parameters are recovered from simulated data are successfully conducted.

Beam wander and M2-factor of partially coherent electromagnetic hollow Gaussian beam propagating through non-Kolmogorov turbulence

NASA Astrophysics Data System (ADS)

Xu, Yonggen; Tian, Huanhuan; Dan, Youquan; Feng, Hao; Wang, Shijian

2017-04-01

Propagation formulae for M2-factor and beam wander of partially coherent electromagnetic hollow Gaussian (PCEHG) beam in non-Kolmogorov turbulence are derived based on the extended Huygens-Fresnel principle and the second-order moments of the Wigner distribution function. Our results indicate that the normalized M2-factors of PCEHG beam with larger beam order, waist width, inner scale of turbulence, the generalized exponent parameter, and smaller transverse coherent widths, outer scale of turbulence, the generalized structure parameter are less affected by the turbulence. The root mean square beam wander and relative beam wander are more obvious for PCEHG beam with smaller beam order, larger inner and outer scales of turbulence, exponent parameter, transverse coherent widths, and the generalized structure parameter. What is more, the beam wander properties of PCEHG beam in non-Kolmogorov turbulence are very different from M2-factor and spreading properties of beam in turbulence.

Ice haze, snow, and the Mars water cycle

NASA Technical Reports Server (NTRS)

Kahn, Ralph

1990-01-01

Light curves and extinction profiles derived from Martian limb observations are used to constrain the atmospheric temperature structure in regions of the atmosphere with thin haze and to analyze the haze particle properties and atmospheric eddy mixing. Temperature between 170 and 190 K are obtained for three cases at levels in the atmosphere ranging from 20 to 50 km. Eddy diffusion coefficients around 100,000 sq cm/s, typical of a nonconvecting atmosphere, are derived in the haze regions at times when the atmosphere is relatively clear of dust. This parameter apparently changes by more than three orders of magnitude with season and local conditions. The derived particle size parameter varies systematically by more than an order of magnitude with condensation level, in such a way that the characteristic fall time is always about one Martian day. Ice hazes provide a mechanism for scavenging water vapor in the thin Mars atmosphere and may play a key role in the seasonal cycle of water on Mars.

Explicit formula for the Holevo bound for two-parameter qubit-state estimation problem

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suzuki, Jun, E-mail: junsuzuki@uec.ac.jp

The main contribution of this paper is to derive an explicit expression for the fundamental precision bound, the Holevo bound, for estimating any two-parameter family of qubit mixed-states in terms of quantum versions of Fisher information. The obtained formula depends solely on the symmetric logarithmic derivative (SLD), the right logarithmic derivative (RLD) Fisher information, and a given weight matrix. This result immediately provides necessary and sufficient conditions for the following two important classes of quantum statistical models; the Holevo bound coincides with the SLD Cramér-Rao bound and it does with the RLD Cramér-Rao bound. One of the important results ofmore » this paper is that a general model other than these two special cases exhibits an unexpected property: the structure of the Holevo bound changes smoothly when the weight matrix varies. In particular, it always coincides with the RLD Cramér-Rao bound for a certain choice of the weight matrix. Several examples illustrate these findings.« less

The structural identifiability and parameter estimation of a multispecies model for the transmission of mastitis in dairy cows with postmilking teat disinfection.

PubMed

White, L J; Evans, N D; Lam, T J G M; Schukken, Y H; Medley, G F; Godfrey, K R; Chappell, M J

2002-01-01

A mathematical model for the transmission of two interacting classes of mastitis causing bacterial pathogens in a herd of dairy cows is presented and applied to a specific data set. The data were derived from a field trial of a specific measure used in the control of these pathogens, where half the individuals were subjected to the control and in the others the treatment was discontinued. The resultant mathematical model (eight non-linear simultaneous ordinary differential equations) therefore incorporates heterogeneity in the host as well as the infectious agent and consequently the effects of control are intrinsic in the model structure. A structural identifiability analysis of the model is presented demonstrating that the scope of the novel method used allows application to high order non-linear systems. The results of a simultaneous estimation of six unknown system parameters are presented. Previous work has only estimated a subset of these either simultaneously or individually. Therefore not only are new estimates provided for the parameters relating to the transmission and control of the classes of pathogens under study, but also information about the relationships between them. We exploit the close link between mathematical modelling, structural identifiability analysis, and parameter estimation to obtain biological insights into the system modelled.

Designing Industrial Networks Using Ecological Food Web Metrics.

PubMed

Layton, Astrid; Bras, Bert; Weissburg, Marc

2016-10-18

Biologically Inspired Design (biomimicry) and Industrial Ecology both look to natural systems to enhance the sustainability and performance of engineered products, systems and industries. Bioinspired design (BID) traditionally has focused on a unit operation and single product level. In contrast, this paper describes how principles of network organization derived from analysis of ecosystem properties can be applied to industrial system networks. Specifically, this paper examines the applicability of particular food web matrix properties as design rules for economically and biologically sustainable industrial networks, using an optimization model developed for a carpet recycling network. Carpet recycling network designs based on traditional cost and emissions based optimization are compared to designs obtained using optimizations based solely on ecological food web metrics. The analysis suggests that networks optimized using food web metrics also were superior from a traditional cost and emissions perspective; correlations between optimization using ecological metrics and traditional optimization ranged generally from 0.70 to 0.96, with flow-based metrics being superior to structural parameters. Four structural food parameters provided correlations nearly the same as that obtained using all structural parameters, but individual structural parameters provided much less satisfactory correlations. The analysis indicates that bioinspired design principles from ecosystems can lead to both environmentally and economically sustainable industrial resource networks, and represent guidelines for designing sustainable industry networks.

Predicting the optical observables for nucleon scattering on even-even actinides

NASA Astrophysics Data System (ADS)

Martyanov, D. S.; Soukhovitskiĩ, E. Sh.; Capote, R.; Quesada, J. M.; Chiba, S.

2017-09-01

The previously derived Lane consistent dispersive coupled-channel optical model for nucleon scattering on 232Th and 238U nuclei is extended to describe scattering on even-even actinides with Z = 90-98. A soft-rotator-model (SRM) description of the low-lying nuclear structure is used, where the SRM Hamiltonian parameters are adjusted to the observed collective levels of the target nucleus. SRM nuclear wave functions (mixed in K quantum number) have been used to calculate the coupling matrix elements of the generalized optical model. The “effective” deformations that define inter-band couplings are derived from the SRM Hamiltonian parameters. Conservation of nuclear volume is enforced by introducing a dynamic monopolar term to the deformed potential, leading to additional couplings between rotational bands. The fitted static deformation parameters are in very good agreement with those derived by Wang and collaborators using the Weizsäcker-Skyrme global mass model (WS4), allowing use of the latter to predict cross sections for nuclei without experimental data. A good description of the scarce “optical” experimental database is achieved. SRM couplings and volume conservation allow a precise calculation of the compound-nucleus formation cross sections, which is significantly different from that calculated with rigid-rotor potentials coupling the ground-state rotational band. The derived parameters can be used to describe both neutron- and proton-induced reactions. Supported by International Atomic Energy Agency, through the IAEA Research Contract 19263, by the Spanish Ministry of Economy and Competitivity under Contracts FPA2014-53290-C2-2-P and FPA2016-77689-C2-1-R.

Structural Identifiability of Dynamic Systems Biology Models

PubMed Central

Villaverde, Alejandro F.

2016-01-01

A powerful way of gaining insight into biological systems is by creating a nonlinear differential equation model, which usually contains many unknown parameters. Such a model is called structurally identifiable if it is possible to determine the values of its parameters from measurements of the model outputs. Structural identifiability is a prerequisite for parameter estimation, and should be assessed before exploiting a model. However, this analysis is seldom performed due to the high computational cost involved in the necessary symbolic calculations, which quickly becomes prohibitive as the problem size increases. In this paper we show how to analyse the structural identifiability of a very general class of nonlinear models by extending methods originally developed for studying observability. We present results about models whose identifiability had not been previously determined, report unidentifiabilities that had not been found before, and show how to modify those unidentifiable models to make them identifiable. This method helps prevent problems caused by lack of identifiability analysis, which can compromise the success of tasks such as experiment design, parameter estimation, and model-based optimization. The procedure is called STRIKE-GOLDD (STRuctural Identifiability taKen as Extended-Generalized Observability with Lie Derivatives and Decomposition), and it is implemented in a MATLAB toolbox which is available as open source software. The broad applicability of this approach facilitates the analysis of the increasingly complex models used in systems biology and other areas. PMID:27792726

Log-amplitude variance and wave structure function: A new perspective for Gaussian beams

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, W.B.; Ricklin, J.C.; Andrews, L.C.

1993-04-01

Two naturally linked pairs of nondimensional parameters are identified such that either pair, together with wavelength and path length, completely specifies the diffractive propagation environment for a lowest-order paraxial Gaussian beam. Both parameter pairs are intuitive, and within the context of locally homogeneous and isotropic turbulence they reflect the long-recognized importance of the Fresnel zone size in the behavior of Rytov propagation statistics. These parameter pairs, called, respectively, the transmitter and receiver parameters, also provide a change in perspective in the analysis of optical turbulence effects on Gaussian beams by unifying a number of behavioral traits previously observed or predicted,more » and they create an environment in which the determination of limiting interrelationships between beam forms is especially simple. The fundamental nature of the parameter pairs becomes apparent in the derived analytical expressions for the log-amplitude variance and the wave structure function. These expressions verify general optical turbulence-related characteristics predicted for Gaussian beams, provide additional insights into beam-wave behavior, and are convenient tools for beam-wave analysis. 22 refs., 10 figs., 2 tabs.« less

Nonplanar core structure of the screw dislocations in tantalum from the improved Peierls-Nabarro theory

NASA Astrophysics Data System (ADS)

Hu, Xiangsheng; Wang, Shaofeng

2018-02-01

The extended structure of ? screw dislocation in Ta has been studied theoretically using the improved Peierls-Nabarro model combined with the first principles calculation. An instructive way to derive the fundamental equation for dislocations with the nonplanar structure is presented. The full ?-surface of ? plane in tantalum is evaluated from the first principles. In order to compare the energy of the screw dislocation with different structures, the structure parameter is introduced to describe the core configuration. Each kind of screw dislocation is described by an overall-shape component and a core component. Far from the dislocation centre, the asymptotic behaviour of dislocation is uniquely controlled by the overall-shape component. Near the dislocation centre, the structure detail is described by the core component. The dislocation energy is explicitly plotted as a function of the core parameter for the nonplanar dislocation as well as for the planar dislocation. It is found that in the physical regime of the core parameter, the sixfold nonplanar structure always has the lowest energy. Our result clearly confirms that the sixfold nonplanar structure is the most stable. Furthermore, the pressure effect on the dislocation structure is explored up to 100 GPa. The stability of the sixfold nonplanar structure is not changed by the applied pressure. The equilibrium structure and the related stress field are calculated, and a possible mechanism of the dislocation movement is discussed briefly based on the structure deformation caused by the external stress.

Biofiltration kinetics for volatile organic compounds (VOCs) and development of a structure-biodegradability relationship

DOE Office of Scientific and Technical Information (OSTI.GOV)

Govind, R.; Wang, Z.; Bishop, D.F.

1997-12-31

In recent years, regulation of hazardous air pollutants under the Clean Air Act and its amendments, has emerged as a major environmental issue. Major sources of volatile organic compounds (VOCs) in air are chemical production plants, manufacturing sites using common solvents, combustion sources, and waste treatment operations, such as waste water treatment plants, vacuum extraction of contaminated soils, and ground water stripping operations. Biofiltration is an emerging technology for treatment of biodegradable volatile organic compounds (VOCs) present in air. In biofiltration, the contaminants are contacted with active microorganisms present either in naturally bioactive materials, such as soil, peat, compost, etc.,more » or immobilized on an inactive support media. Design of biofilters requires information on biodegradation kinetics which controls biofilter size. In this paper, an experimental microbiofilter system is presented which can be used to measure biofiltration kinetics for any volatile organic compound. A mathematical model is used to derive the Monod biokinetic parameters from the experimental data. Finally, a structure-bioactivity relationship is derived for estimating the biofiltration biokinetic parameters for a variety of VOCs.« less

Influence of Chemical Conditions on the Nanoporous Structure of Silicate Aerogels

PubMed Central

Sinkó, Katalin

2010-01-01

Silica or various silicate aerogels can be characterized by highly porous, open cell, low density structures. The synthesis parameters influence the three-dimensional porous structures by modifying the kinetics and mechanism of hydrolysis and condensation processes. Numerous investigations have shown that the structure of porous materials can be tailored by variations in synthesis conditions (e.g., the type of precursors, catalyst, and surfactants; the ratio of water/precursor; the concentrations; the medium pH; and the solvent). The objectives of this review are to summarize and elucidate the effects of chemical conditions on the nanoporous structure of sol-gel derived silicate aerogels.

Transform methods for precision continuum and control models of flexible space structures

NASA Technical Reports Server (NTRS)

Lupi, Victor D.; Turner, James D.; Chun, Hon M.

1991-01-01

An open loop optimal control algorithm is developed for general flexible structures, based on Laplace transform methods. A distributed parameter model of the structure is first presented, followed by a derivation of the optimal control algorithm. The control inputs are expressed in terms of their Fourier series expansions, so that a numerical solution can be easily obtained. The algorithm deals directly with the transcendental transfer functions from control inputs to outputs of interest, and structural deformation penalties, as well as penalties on control effort, are included in the formulation. The algorithm is applied to several structures of increasing complexity to show its generality.

A velocity probe-based method for continuous detonation and shock measurement in near-field underwater explosion.

PubMed

Li, Kebin; Li, Xiaojie; Yan, Honghao; Wang, Xiaohong; Miao, Yusong

2017-12-01

A new velocity probe which permits recording the time history of detonation and shock waves has been developed by improving the commercial on principle and structure. A method based on the probe is then designed to measure the detonation velocity and near-field shock parameters in a single underwater explosion, by which the oblique shock wave front of cylindrical charges and the peak pressure attenuation curve of spherical explosive are obtained. A further derivation of detonation pressure, adiabatic exponent, and other shock parameters is conducted. The present method offers a novel and reliable parameter determination for near-field underwater explosion.

A modal parameter extraction procedure applicable to linear time-invariant dynamic systems

NASA Technical Reports Server (NTRS)

Kurdila, A. J.; Craig, R. R., Jr.

1985-01-01

Modal analysis has emerged as a valuable tool in many phases of the engineering design process. Complex vibration and acoustic problems in new designs can often be remedied through use of the method. Moreover, the technique has been used to enhance the conceptual understanding of structures by serving to verify analytical models. A new modal parameter estimation procedure is presented. The technique is applicable to linear, time-invariant systems and accommodates multiple input excitations. In order to provide a background for the derivation of the method, some modal parameter extraction procedures currently in use are described. Key features implemented in the new technique are elaborated upon.

An Eigensystem Realization Algorithm (ERA) for modal parameter identification and model reduction

NASA Technical Reports Server (NTRS)

Juang, J. N.; Pappa, R. S.

1985-01-01

A method, called the Eigensystem Realization Algorithm (ERA), is developed for modal parameter identification and model reduction of dynamic systems from test data. A new approach is introduced in conjunction with the singular value decomposition technique to derive the basic formulation of minimum order realization which is an extended version of the Ho-Kalman algorithm. The basic formulation is then transformed into modal space for modal parameter identification. Two accuracy indicators are developed to quantitatively identify the system modes and noise modes. For illustration of the algorithm, examples are shown using simulation data and experimental data for a rectangular grid structure.

A velocity probe-based method for continuous detonation and shock measurement in near-field underwater explosion

NASA Astrophysics Data System (ADS)

Li, Kebin; Li, Xiaojie; Yan, Honghao; Wang, Xiaohong; Miao, Yusong

2017-12-01

A new velocity probe which permits recording the time history of detonation and shock waves has been developed by improving the commercial on principle and structure. A method based on the probe is then designed to measure the detonation velocity and near-field shock parameters in a single underwater explosion, by which the oblique shock wave front of cylindrical charges and the peak pressure attenuation curve of spherical explosive are obtained. A further derivation of detonation pressure, adiabatic exponent, and other shock parameters is conducted. The present method offers a novel and reliable parameter determination for near-field underwater explosion.

Improved Model for Predicting the Free Energy Contribution of Dinucleotide Bulges to RNA Duplex Stability.

PubMed

Tomcho, Jeremy C; Tillman, Magdalena R; Znosko, Brent M

2015-09-01

Predicting the secondary structure of RNA is an intermediate in predicting RNA three-dimensional structure. Commonly, determining RNA secondary structure from sequence uses free energy minimization and nearest neighbor parameters. Current algorithms utilize a sequence-independent model to predict free energy contributions of dinucleotide bulges. To determine if a sequence-dependent model would be more accurate, short RNA duplexes containing dinucleotide bulges with different sequences and nearest neighbor combinations were optically melted to derive thermodynamic parameters. These data suggested energy contributions of dinucleotide bulges were sequence-dependent, and a sequence-dependent model was derived. This model assigns free energy penalties based on the identity of nucleotides in the bulge (3.06 kcal/mol for two purines, 2.93 kcal/mol for two pyrimidines, 2.71 kcal/mol for 5'-purine-pyrimidine-3', and 2.41 kcal/mol for 5'-pyrimidine-purine-3'). The predictive model also includes a 0.45 kcal/mol penalty for an A-U pair adjacent to the bulge and a -0.28 kcal/mol bonus for a G-U pair adjacent to the bulge. The new sequence-dependent model results in predicted values within, on average, 0.17 kcal/mol of experimental values, a significant improvement over the sequence-independent model. This model and new experimental values can be incorporated into algorithms that predict RNA stability and secondary structure from sequence.

Correlation between structure, retention, property, and activity of biologically relevant 1,7-bis(aminoalkyl)diazachrysene derivatives.

PubMed

Šegan, Sandra; Trifković, Jelena; Verbić, Tatjana; Opsenica, Dejan; Zlatović, Mario; Burnett, James; Šolaja, Bogdan; Milojković-Opsenica, Dušanka

2013-01-01

The physicochemical properties, retention parameters (R(M)(0)), partition coefficients (logP(OW)), and pK(a) values for a series of thirteen 1,7-bis(aminoalkyl) diazachrysene (1,7-DAAC) derivatives were determined in order to reveal the characteristics responsible for their biological behavior. The investigated compounds inhibit three unrelated pathogens (the Botulinum neurotoxin serotype A light chain (BoNT/A LC), Plasmodium falciparum malaria, and Ebola filovirus) via three different mechanisms of action. To determine the most influential factors governing the retention and activities of the investigated diazachrysenes, R(M)(0), logP(OW), and biological activity values were correlated with 2D and 3D molecular descriptors, using a partial least squares regression. The resulting quantitative structure-retention (property) relationships indicate the importance of descriptors related to the hydrophobicity of the molecules (e.g., predicted partition coefficients and hydrophobic surface area). Quantitative structure-activity relationship models for describing biological activity against the BoNT/A LC and malarial strains also include overall compound polarity, electron density distribution, and proton donor/acceptor potential. Furthermore, models for Ebola filovirus inhibition are presented qualitatively to provide insights into parameters that may contribute to the compounds' antiviral activities. Overall, the models form the basis for selecting structural features that significantly affect the compound's absorption, distribution, metabolism, excretion, and toxicity profiles. Copyright © 2012 Elsevier B.V. All rights reserved.

Direct Adaptive Aircraft Control Using Dynamic Cell Structure Neural Networks

NASA Technical Reports Server (NTRS)

Jorgensen, Charles C.

1997-01-01

A Dynamic Cell Structure (DCS) Neural Network was developed which learns topology representing networks (TRNS) of F-15 aircraft aerodynamic stability and control derivatives. The network is integrated into a direct adaptive tracking controller. The combination produces a robust adaptive architecture capable of handling multiple accident and off- nominal flight scenarios. This paper describes the DCS network and modifications to the parameter estimation procedure. The work represents one step towards an integrated real-time reconfiguration control architecture for rapid prototyping of new aircraft designs. Performance was evaluated using three off-line benchmarks and on-line nonlinear Virtual Reality simulation. Flight control was evaluated under scenarios including differential stabilator lock, soft sensor failure, control and stability derivative variations, and air turbulence.

Prediction of the Dynamic Yield Strength of Metals Using Two Structural-Temporal Parameters

NASA Astrophysics Data System (ADS)

Selyutina, N. S.; Petrov, Yu. V.

2018-02-01

The behavior of the yield strength of steel and a number of aluminum alloys is investigated in a wide range of strain rates, based on the incubation time criterion of yield and the empirical models of Johnson-Cook and Cowper-Symonds. In this paper, expressions for the parameters of the empirical models are derived through the characteristics of the incubation time criterion; a satisfactory agreement of these data and experimental results is obtained. The parameters of the empirical models can depend on some strain rate. The independence of the characteristics of the incubation time criterion of yield from the loading history and their connection with the structural and temporal features of the plastic deformation process give advantage of the approach based on the concept of incubation time with respect to empirical models and an effective and convenient equation for determining the yield strength in a wider range of strain rates.

Fast 3D registration of multimodality tibial images with significant structural mismatch

NASA Astrophysics Data System (ADS)

Rajapakse, C. S.; Wald, M. J.; Magland, J.; Zhang, X. H.; Liu, X. S.; Guo, X. E.; Wehrli, F. W.

2009-02-01

Recently, micro-magnetic resonance imaging (μMRI) in conjunction with micro-finite element analysis has shown great potential in estimating mechanical properties - stiffness and elastic moduli - of bone in patients at risk of osteoporosis. Due to limited spatial resolution and signal-to-noise ratio achievable in vivo, the validity of estimated properties is often established by comparison to those derived from high-resolution micro-CT (μCT) images of cadaveric specimens. For accurate comparison of mechanical parameters derived from μMR and μCT images, analyzed 3D volumes have to be closely matched. The alignment of the micro structure (and the cortex) is often hampered by the fundamental differences of μMR and μCT images and variations in marrow content and cortical bone thickness. Here we present an intensity cross-correlation based registration algorithm coupled with segmentation for registering 3D tibial specimen images acquired by μMRI and μCT in the context of finite-element modeling to assess the bone's mechanical constants. The algorithm first generates three translational and three rotational parameters required to align segmented μMR and CT images from sub regions with high micro-structural similarities. These transformation parameters are then used to register the grayscale μMR and μCT images, which include both the cortex and trabecular bone. The intensity crosscorrelation maximization based registration algorithm described here is suitable for 3D rigid-body image registration applications where through-plane rotations are known to be relatively small. The close alignment of the resulting images is demonstrated quantitatively based on a voxel-overlap measure and qualitatively using visual inspection of the micro structure.

Energy structure of MHD flow coupling with outer resistance circuit

NASA Astrophysics Data System (ADS)

Huang, Z. Y.; Liu, Y. J.; Chen, Y. Q.; Peng, Z. L.

2015-08-01

Energy structure of MHD flow coupling with outer resistance circuit is studied to illuminate qualitatively and quantitatively the energy relation of this basic MHD flow system with energy input and output. Energy structure are analytically derived based on the Navier-Stocks equations for two-dimensional fully-developed flow and generalized Ohm's Law. The influences of applied magnetic field, Hall parameter and conductivity on energy structure are discussed based on the analytical results. Associated energies in MHD flow are deduced and validated by energy conservation. These results reveal that energy structure consists of two sub structures: electrical energy structure and internal energy structure. Energy structure and its sub structures provide an integrated theoretical energy path of the MHD system. Applied magnetic field and conductivity decrease the input energy, dissipation by fluid viscosity and internal energy but increase the ratio of electrical energy to input energy, while Hall parameter has the opposite effects. These are caused by their different effects on Bulk velocity, velocity profiles, voltage and current in outer circuit. Understanding energy structure helps MHD application designers to actively adjust the allocation of different parts of energy so that it is more reasonable and desirable.

Monoalkylated barbiturate derivatives: X-ray crystal structure, theoretical studies, and biological activities

NASA Astrophysics Data System (ADS)

Barakat, Assem; Al-Majid, Abdullah Mohammed; Soliman, Saied M.; Islam, Mohammad Shahidul; Ghawas, Hussain Mansur; Yousuf, Sammer; Choudhary, M. Iqbal; Wadood, Abdul

2017-08-01

Barbiturate derivatives are privileged structures with a broad range of pharmaceutical applications. We prepared a series of 5-monoalkylated barbiturate derivatives (3a-l) and evaluated, in vitro, their antioxidant (DPPH assay), and α-glucosidase inhibitory activities. Compounds 3a-l were synthesized via Michael addition. The structure of compound 3k was determined using X-ray single-crystal diffraction, and geometric parameters were calculated using density functional theory at the B3LYP/6-311G(d,p) level of theory. Further, the structural analysis of 3k were also investigated. Biological studies revealed that compounds 3b (IC50 = 133.1 ± 3.2 μM), 3d (IC50 = 305 ± 7.7 μM), and 3e (IC50 = 184 ± 2.3 μM) have potent α-glucosidase enzyme inhibitors and showed greater activity than the standard drug acarbose (IC50 = 841 ± 1.73 μM). Compounds 3a-3i were found to show weak antioxidant activity against 1,1-diphenyl-2-picryl-hydrazyl (DPPH) radicals (IC50 = 91 ± 0.75 to 122 ± 1.0 μM) when tested against a standard antioxidant, gallic acid (IC50 = 23 ± 0.43 μM).

New Generation of Satellite-Derived Ocean Thermal Structure for the Western North Pacific Typhoon Intensity Forecasting

DTIC Science & Technology

2013-10-26

took 35% of error as a threshold to deter- mine whether the parameters derived by the REGWNP are of acceptable accuracy. Fig. 13 shows the applicable...2000. The interaction between Hurricane Opal (1995) and a warm core ring in the Gulf of Mexico. Monthly Weather Review 128, 1347–1365. Jacob, S.D...Hurricane Opal . Monthly Weather Review 128, 1366–1383. Stephens, C., Antonov, J.I., Boyer, T.P., Conkright, M.E., Locarnini, R.A., O’Brien, T.D., Carcia

Technique for Calculating Solution Derivatives With Respect to Geometry Parameters in a CFD Code

NASA Technical Reports Server (NTRS)

Mathur, Sanjay

2011-01-01

A solution has been developed to the challenges of computation of derivatives with respect to geometry, which is not straightforward because these are not typically direct inputs to the computational fluid dynamics (CFD) solver. To overcome these issues, a procedure has been devised that can be used without having access to the mesh generator, while still being applicable to all types of meshes. The basic approach is inspired by the mesh motion algorithms used to deform the interior mesh nodes in a smooth manner when the surface nodes, for example, are in a fluid structure interaction problem. The general idea is to model the mesh edges and nodes as constituting a spring-mass system. Changes to boundary node locations are propagated to interior nodes by allowing them to assume their new equilibrium positions, for instance, one where the forces on each node are in balance. The main advantage of the technique is that it is independent of the volumetric mesh generator, and can be applied to structured, unstructured, single- and multi-block meshes. It essentially reduces the problem down to defining the surface mesh node derivatives with respect to the geometry parameters of interest. For analytical geometries, this is quite straightforward. In the more general case, one would need to be able to interrogate the underlying parametric CAD (computer aided design) model and to evaluate the derivatives either analytically, or by a finite difference technique. Because the technique is based on a partial differential equation (PDE), it is applicable not only to forward mode problems (where derivatives of all the output quantities are computed with respect to a single input), but it could also be extended to the adjoint problem, either by using an analytical adjoint of the PDE or a discrete analog.

Theoretical limits of localizing 3-D landmarks and features.

PubMed

Rohr, Karl

2007-09-01

In this paper, we analyze the accuracy of estimating the location of 3-D landmarks and characteristic image structures. Based on nonlinear estimation theory, we study the minimal stochastic errors of the position estimate caused by noisy data. Given analytic models of the image intensities, we derive closed-form expressions of the Cramér-Rao bound for different 3-D structures such as 3-D edges, 3-D ridges, 3-D lines, 3-D boxes, and 3-D blobs. It turns out that the precision of localization depends on the noise level, the size of the region-of-interest, the image contrast, the width of the intensity transitions, as well as on other parameters describing the considered image structure. The derived lower bounds can serve as benchmarks and the performance of existing algorithms can be compared with them. To give an impression of the achievable accuracy, numeric examples are presented. Moreover, by experimental investigations, we demonstrate that the derived lower bounds can be achieved by fitting parametric intensity models directly to the image data.

getimages: Background derivation and image flattening method

NASA Astrophysics Data System (ADS)

Men'shchikov, Alexander

2017-05-01

getimages performs background derivation and image flattening for high-resolution images obtained with space observatories. It is based on median filtering with sliding windows corresponding to a range of spatial scales from the observational beam size up to a maximum structure width X. The latter is a single free parameter of getimages that can be evaluated manually from the observed image. The median filtering algorithm provides a background image for structures of all widths below X. The same median filtering procedure applied to an image of standard deviations derived from a background-subtracted image results in a flattening image. Finally, a flattened image is computed by dividing the background-subtracted by the flattening image. Standard deviations in the flattened image are now uniform outside sources and filaments. Detecting structures in such radically simplified images results in much cleaner extractions that are more complete and reliable. getimages also reduces various observational and map-making artifacts and equalizes noise levels between independent tiles of mosaicked images. The code (a Bash script) uses FORTRAN utilities from getsources (ascl:1507.014), which must be installed.

Vibration of functionally graded plate resting on viscoelastic elastic foundation subjected to moving loads

NASA Astrophysics Data System (ADS)

Duy Hien, Ta; Lam, Nguyen Ngoc

2018-04-01

The dynamics of plates subjected to a moving load must be considered by engineering mechanics and design structures. This paper deals with the dynamic responses of functionally graded (FG) rectangular plates resting on a viscoelastic foundation under moving loads. It is assumed that material properties of the plate vary continuously in the thickness direction according to the power-law. The governing equations are derived by using Hamilton’s principle, which considers the effect of the higher-order shear deformation in the plate. Transient responses of simply supported FG rectangular plates are employed by using state-space methods. Several examples are given for displacement and stresses in the plates with various structural parameters, and the effects of these parameters are discussed.

Density functional theory molecular modeling, chemical synthesis, and antimicrobial behaviour of selected benzimidazole derivatives

NASA Astrophysics Data System (ADS)

Marinescu, Maria; Tudorache, Diana Gabriela; Marton, George Iuliu; Zalaru, Christina-Marie; Popa, Marcela; Chifiriuc, Mariana-Carmen; Stavarache, Cristina-Elena; Constantinescu, Catalin

2017-02-01

Eco-friendly, one-pot, solvent-free synthesis of biologically active 2-substituted benzimidazoles is presented and discussed herein. Novel N-Mannich bases are synthesized from benzimidazoles, secondary amines and formaldehyde, and their structures are confirmed by 1H nuclear magnetic resonance (NMR), Fourier transform infrared (FTIR), and elemental analysis. All benzimidazole derivatives are evaluated by qualitative and quantitative methods against 9 bacterial strains. The largest microbicide and anti-biofilm effect is observed for the 2-(1-hydroxyethyl)-compounds. Density functional theory (DFT) modeling of the molecular structure and frontier molecular orbitals, i.e. highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO/LUMO), is accomplished by using the GAMESS 2012 software. Antimicrobial activity is correlated with the electronic parameters (chemical hardness, electronic chemical potential, global electrophilicity index), Mullikan atomic charges and geometric parameters of the benzimidazole compounds. The planarity of the compound, symmetry of the molecule, and the presence of a nucleophilic group, are advantages for a high antimicrobial activity. Finally, we briefly show that further accurate processing of such compounds into thin films and hybrid structures, e.g. by laser ablation matrix-assisted pulsed laser evaporation and/or laser-induced forward transfer, may indeed provide simple and environmental friendly, state-of-the-art solutions for antimicrobial coatings.

Phenomenological analysis of medical time series with regular and stochastic components

NASA Astrophysics Data System (ADS)

Timashev, Serge F.; Polyakov, Yuriy S.

2007-06-01

Flicker-Noise Spectroscopy (FNS), a general approach to the extraction and parameterization of resonant and stochastic components contained in medical time series, is presented. The basic idea of FNS is to treat the correlation links present in sequences of different irregularities, such as spikes, "jumps", and discontinuities in derivatives of different orders, on all levels of the spatiotemporal hierarchy of the system under study as main information carriers. The tools to extract and analyze the information are power spectra and difference moments (structural functions), which complement the information of each other. The structural function stochastic component is formed exclusively by "jumps" of the dynamic variable while the power spectrum stochastic component is formed by both spikes and "jumps" on every level of the hierarchy. The information "passport" characteristics that are determined by fitting the derived expressions to the experimental variations for the stochastic components of power spectra and structural functions are interpreted as the correlation times and parameters that describe the rate of "memory loss" on these correlation time intervals for different irregularities. The number of the extracted parameters is determined by the requirements of the problem under study. Application of this approach to the analysis of tremor velocity signals for a Parkinsonian patient is discussed.

Automatic classification of protein structures using physicochemical parameters.

PubMed

Mohan, Abhilash; Rao, M Divya; Sunderrajan, Shruthi; Pennathur, Gautam

2014-09-01

Protein classification is the first step to functional annotation; SCOP and Pfam databases are currently the most relevant protein classification schemes. However, the disproportion in the number of three dimensional (3D) protein structures generated versus their classification into relevant superfamilies/families emphasizes the need for automated classification schemes. Predicting function of novel proteins based on sequence information alone has proven to be a major challenge. The present study focuses on the use of physicochemical parameters in conjunction with machine learning algorithms (Naive Bayes, Decision Trees, Random Forest and Support Vector Machines) to classify proteins into their respective SCOP superfamily/Pfam family, using sequence derived information. Spectrophores™, a 1D descriptor of the 3D molecular field surrounding a structure was used as a benchmark to compare the performance of the physicochemical parameters. The machine learning algorithms were modified to select features based on information gain for each SCOP superfamily/Pfam family. The effect of combining physicochemical parameters and spectrophores on classification accuracy (CA) was studied. Machine learning algorithms trained with the physicochemical parameters consistently classified SCOP superfamilies and Pfam families with a classification accuracy above 90%, while spectrophores performed with a CA of around 85%. Feature selection improved classification accuracy for both physicochemical parameters and spectrophores based machine learning algorithms. Combining both attributes resulted in a marginal loss of performance. Physicochemical parameters were able to classify proteins from both schemes with classification accuracy ranging from 90-96%. These results suggest the usefulness of this method in classifying proteins from amino acid sequences.

Spectroscopic Ellipsometry Studies of Ag and ZnO Thin Films and Their Interfaces for Thin Film Photovoltaics

NASA Astrophysics Data System (ADS)

Sainju, Deepak

Many modern optical and electronic devices, including photovoltaic devices, consist of multilayered thin film structures. Spectroscopic ellipsometry (SE) is a critically important characterization technique for such multilayers. SE can be applied to measure key parameters related to the structural, optical, and electrical properties of the components of multilayers with high accuracy and precision. One of the key advantages of this non-destructive technique is its capability of monitoring the growth dynamics of thin films in-situ and in real time with monolayer level precision. In this dissertation, the techniques of SE have been applied to study the component layer materials and structures used as back-reflectors and as the transparent contact layers in thin film photovoltaic technologies, including hydrogenated silicon (Si:H), copper indium-gallium diselenide (CIGS), and cadmium telluride (CdTe). The component layer materials, including silver and both intrinsic and doped zinc oxide, are fabricated on crystalline silicon and glass substrates using magnetron sputtering techniques. These thin films are measured in-situ and in real time as well as ex-situ by spectroscopic ellipsometry in order to extract parameters related to the structural properties, such as bulk layer thickness and surface roughness layer thickness and their time evolution, the latter information specific to real time measurements. The index of refraction and extinction coefficient or complex dielectric function of a single unknown layer can also be obtained from the measurement versus photon energy. Applying analytical expressions for these optical properties versus photon energy, parameters that describe electronic transport, such as electrical resistivity and electron scattering time, can be extracted. The SE technique is also performed as the sample is heated in order to derive the effects of annealing on the optical properties and derived electrical transport parameters, as well as the intrinsic temperature dependence of these properties and parameters. One of the major achievements of this dissertation research is the characterization of the thickness and optical properties of the interface layer formed between the silver and zinc oxide layers in a back-reflector structure used in thin film photovoltaics. An understanding of the impact of these thin film material properties on solar cell device performance has been complemented by applying reflectance and transmittance spectroscopy as well as simulations of cell performance.

[Ligands of cholinesterases of ephedrine and pseudoephedrine structure].

PubMed

Basova, N E; Kormilitsin, B N; Perchenok, A Yu; Rozengatt, E V; Saakov, V S; Suvorov, A A

2013-01-01

The paper is a review of literature data on interaction of the mammalian erythrocyte acetylcholinesterase and blood serum butyrylcholinesterase with a group of isomer complex ester derivatives (acetates, propionates, butyrates, valerates, and isobutyrates) of bases and iodomethylates of ephedrine and its enantiomer pseudoephedrine. For 20 alkaloid monoesters, parameters of enzymatic hydrolysis are determined and their certain specificity toward acetylcholinesterase is revealed, whereas 5 diesters of iodomethylates of pseudoephedrine were hydrolyzed only by butyrylcholinesterase. The studied 20 aklaloid diesters and 10 trimethylammonium derivatives turned out to be non-competitive reversible inhibitors of acetylcholinesterase and competitive inhibitors of butyrylcholinesterase. The performed for the first time isomer and enantiomer analysis "structure-efficiency" has shown that in most cases it is possible to state the greater comlementarity of the catalytical surface of enzymes for ligands of the pseudoephedrine structure, such differentiation being realized more often at the reversible inhibition of enzymes. pseudoephedrine.

Homogeneous Characterization of Transiting Exoplanet Systems

NASA Astrophysics Data System (ADS)

Gomez Maqueo Chew, Yilen; Faedi, Francesca; Hebb, Leslie; Pollacco, Don; Stassun, Keivan; Ghezzi, Luan; Cargile, Phillip; Barros, Susana; Smalley, Barry; Mack, Claude

2012-02-01

We aim to obtain a homogeneous set of high resolution, high signal- to-noise (S/N) spectra for a large and diverse sample of stars with transiting planets, using the Kitt Peak 4-m echelle spectrograph for bright Northern targets (7.7150) in combination with high precision light curves shows an improvement in the precision of the stellar parameters of 60% in Teff, 75% in FeH, 82% in mstar, and 73% in rstar, which translates into a 64% improvement in the precision of rpl, and more than 2% on mpl, relative to the discovery paper's values.

Selected Flight Test Results for Online Learning Neural Network-Based Flight Control System

NASA Technical Reports Server (NTRS)

Williams, Peggy S.

2004-01-01

The NASA F-15 Intelligent Flight Control System project team has developed a series of flight control concepts designed to demonstrate the benefits of a neural network-based adaptive controller. The objective of the team is to develop and flight-test control systems that use neural network technology to optimize the performance of the aircraft under nominal conditions as well as stabilize the aircraft under failure conditions. Failure conditions include locked or failed control surfaces as well as unforeseen damage that might occur to the aircraft in flight. This report presents flight-test results for an adaptive controller using stability and control derivative values from an online learning neural network. A dynamic cell structure neural network is used in conjunction with a real-time parameter identification algorithm to estimate aerodynamic stability and control derivative increments to the baseline aerodynamic derivatives in flight. This set of open-loop flight tests was performed in preparation for a future phase of flights in which the learning neural network and parameter identification algorithm output would provide the flight controller with aerodynamic stability and control derivative updates in near real time. Two flight maneuvers are analyzed a pitch frequency sweep and an automated flight-test maneuver designed to optimally excite the parameter identification algorithm in all axes. Frequency responses generated from flight data are compared to those obtained from nonlinear simulation runs. An examination of flight data shows that addition of the flight-identified aerodynamic derivative increments into the simulation improved the pitch handling qualities of the aircraft.

The beta Burr type X distribution properties with application.

PubMed

Merovci, Faton; Khaleel, Mundher Abdullah; Ibrahim, Noor Akma; Shitan, Mahendran

2016-01-01

We develop a new continuous distribution called the beta-Burr type X distribution that extends the Burr type X distribution. The properties provide a comprehensive mathematical treatment of this distribution. Further more, various structural properties of the new distribution are derived, that includes moment generating function and the rth moment thus generalizing some results in the literature. We also obtain expressions for the density, moment generating function and rth moment of the order statistics. We consider the maximum likelihood estimation to estimate the parameters. Additionally, the asymptotic confidence intervals for the parameters are derived from the Fisher information matrix. Finally, simulation study is carried at under varying sample size to assess the performance of this model. Illustration the real dataset indicates that this new distribution can serve as a good alternative model to model positive real data in many areas.

Propagation of Ion Solitary Pulses in Dense Astrophysical Electron-Positron-Ion Magnetoplasmas

NASA Astrophysics Data System (ADS)

Ata-Ur-Rahman; A. Khan, S.; Qamar, A.

2015-12-01

In this paper, we theoretically investigate the existence and propagation of low amplitude nonlinear ion waves in a dense plasma under the influence of a strong magnetic field. The plasma consists of ultra-relativistic and degenerate electrons and positrons and non-degenerate cold ions. Firstly, the appearance of two distinct linear modes and their evolution is studied by deriving a dispersion equation with the aid of Fourier analysis. Secondly, the dynamics of low amplitude ion solitary structures is investigated via a Korteweg-de Vries equation derived by employing a reductive perturbation method. The effects of various plasma parameters like positron concentration, strength of magnetic field, obliqueness of field, etc., are discussed in detail. At the end, analytical results are supplemented through numerical analysis by using typical representative parameters consistent with degenerate and ultra-relativistic magnetoplasmas of astrophysical regimes.

Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor

PubMed Central

2017-01-01

Constructing functional forms and their corresponding force field parameters for the metal–linker interface of metal–organic frameworks is challenging. We propose fitting these parameters on the elastic tensor, computed from ab initio density functional theory calculations. The advantage of this top-down approach is that it becomes evident if functional forms are missing when components of the elastic tensor are off. As a proof-of-concept, a new flexible force field for MIL-47(V) is derived. Negative thermal expansion is observed and framework flexibility has a negligible effect on adsorption and transport properties for small guest molecules. We believe that this force field parametrization approach can serve as a useful tool for developing accurate flexible force field models that capture the correct mechanical behavior of the full periodic structure. PMID:28661672

Second-harmonic generation and theoretical studies of protonation at the water/α-TiO 2 (1 1 0) interface

NASA Astrophysics Data System (ADS)

Fitts, Jeffrey P.; Machesky, Michael L.; Wesolowski, David J.; Shang, Xiaoming; Kubicki, James D.; Flynn, George W.; Heinz, Tony F.; Eisenthal, Kenneth B.

2005-08-01

The pH of zero net surface charge (pH pzc) of the α-TiO 2 (1 1 0) surface was characterized using second-harmonic generation (SHG) spectroscopy. The SHG response was monitored during a series of pH titrations conducted at three NaNO 3 concentrations. The measured pH pzc is compared with a pH pzc value calculated using the revised MUltiSIte Complexation (MUSIC) model of surface oxygen protonation. MUSIC model input parameters were independently derived from ab initio calculations of relaxed surface bond lengths for a hydrated surface. Model (pH pzc 4.76) and experiment (pH pzc 4.8 ± 0.3) agreement establishes the incorporation of independently derived structural parameters into predictive models of oxide surface reactivity.

Control of linear uncertain systems utilizing mismatched state observers

NASA Technical Reports Server (NTRS)

Goldstein, B.

1972-01-01

The control of linear continuous dynamical systems is investigated as a problem of limited state feedback control. The equations which describe the structure of an observer are developed constrained to time-invarient systems. The optimal control problem is formulated, accounting for the uncertainty in the design parameters. Expressions for bounds on closed loop stability are also developed. The results indicate that very little uncertainty may be tolerated before divergence occurs in the recursive computation algorithms, and the derived stability bound yields extremely conservative estimates of regions of allowable parameter variations.

Scaling estimates of vegetation structure in Amazonian tropical forests using multi-angle MODIS observations

PubMed Central

de Moura, Yhasmin Mendes; Hilker, Thomas; Goncalves, Fabio Guimarães; Galvão, Lênio Soares; dos Santos, João Roberto; Lyapustin, Alexei; Maeda, Eduardo Eiji; de Jesus Silva, Camila Valéria

2018-01-01

Detailed knowledge of vegetation structure is required for accurate modelling of terrestrial ecosystems, but direct measurements of the three dimensional distribution of canopy elements, for instance from LiDAR, are not widely available. We investigate the potential for modelling vegetation roughness, a key parameter for climatological models, from directional scattering of visible and near-infrared (NIR) reflectance acquired from NASA’s Moderate Resolution Imaging Spectroradiometer (MODIS). We compare our estimates across different tropical forest types to independent measures obtained from: (1) airborne laser scanning (ALS), (2) spaceborne Geoscience Laser Altimeter System (GLAS)/ICESat, and (3) the spaceborne SeaWinds/QSCAT. Our results showed linear correlation between MODIS-derived anisotropy to ALS-derived entropy (r2= 0.54, RMSE=0.11), even in high biomass regions. Significant relationships were also obtained between MODIS-derived anisotropy and GLAS-derived entropy (0.52≤ r2≤ 0.61; p<0.05), with similar slopes and offsets found throughout the season, and RMSE between 0.26 and 0.30 (units of entropy). The relationships between the MODIS-derived anisotropy and backscattering measurements (σ0) from SeaWinds/QuikSCAT presented an r2 of 0.59 and a RMSE of 0.11. We conclude that multi-angular MODIS observations are suitable to extrapolate measures of canopy entropy across different forest types, providing additional estimates of vegetation structure in the Amazon. PMID:29618964

The potential of high resolution airborne laser scanning for deriving geometric properties of single trees

NASA Astrophysics Data System (ADS)

Morsdorf, F.; Meier, E.; Koetz, B.; Nüesch, D.; Itten, K.; Allgöwer, B.

2003-04-01

The potential of airborne laserscanning for mapping forest stands has been intensively evaluated in the past few years. Algorithms deriving structural forest parameters in a stand-wise manner from laser data have been successfully implemented by a number of researchers. However, with very high point density laser (>20 points/m^2) data we pursue the approach of deriving these parameters on a single-tree basis. We explore the potential of delineating single trees from laser scanner raw data (x,y,z- triples) and validate this approach with a dataset of more than 2000 georeferenced trees, including tree height and crown diameter, gathered on a long term forest monitoring site by the Swiss Federal Institute for Forest, Snow and Landscape Research (WSL). The accuracy of the laser scanner is evaluated trough 6 reference targets, being 3x3 m^2 in size and horizontally plain, for validating both the horizontal and vertical accuracy of the laser scanner by matching of triangular irregular networks (TINs). Single trees are segmented by a clustering analysis in all three coordinate dimensions and their geometric properties can then be derived directly from the tree cluster.

The Breslow estimator of the nonparametric baseline survivor function in Cox's regression model: some heuristics.

PubMed

Hanley, James A

2008-01-01

Most survival analysis textbooks explain how the hazard ratio parameters in Cox's life table regression model are estimated. Fewer explain how the components of the nonparametric baseline survivor function are derived. Those that do often relegate the explanation to an "advanced" section and merely present the components as algebraic or iterative solutions to estimating equations. None comment on the structure of these estimators. This note brings out a heuristic representation that may help to de-mystify the structure.

Decentralized digital adaptive control of robot motion

NASA Technical Reports Server (NTRS)

Tarokh, M.

1990-01-01

A decentralized model reference adaptive scheme is developed for digital control of robot manipulators. The adaptation laws are derived using hyperstability theory, which guarantees asymptotic trajectory tracking despite gross robot parameter variations. The control scheme has a decentralized structure in the sense that each local controller receives only its joint angle measurement to produce its joint torque. The independent joint controllers have simple structures and can be programmed using a very simple and computationally fast algorithm. As a result, the scheme is suitable for real-time motion control.

Ab-initio study of electronic structure and elastic properties of ZrC

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mund, H. S., E-mail: hmoond@gmail.com; Ahuja, B. L.

2016-05-23

The electronic and elastic properties of ZrC have been investigated using the linear combination of atomic orbitals method within the framework of density functional theory. Different exchange-correlation functionals are taken into account within generalized gradient approximation. We have computed energy bands, density of states, elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, lattice parameters and pressure derivative of the bulk modulus by calculating ground state energy of the rock salt structure type ZrC.

Distribution of electric currents in sunspots from photosphere to corona

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gosain, Sanjay; Démoulin, Pascal; López Fuentes, Marcelo

2014-09-20

We present a study of two regular sunspots that exhibit nearly uniform twist from the photosphere to the corona. We derive the twist parameter in the corona and in the chromosphere by minimizing the difference between the extrapolated linear force-free field model field lines and the observed intensity structures in the extreme-ultraviolet images of the Sun. The chromospheric structures appear more twisted than the coronal structures by a factor of two. Further, we derive the vertical component of electric current density, j{sub z} , using vector magnetograms from the Hinode Solar Optical Telescope (SOT). The spatial distribution of j{sub z}more » has a zebra pattern of strong positive and negative values owing to the penumbral fibril structure resolved by Hinode/SOT. This zebra pattern is due to the derivative of the horizontal magnetic field across the thin fibrils; therefore, it is strong and masks weaker currents that might be present, for example, as a result of the twist of the sunspot. We decompose j{sub z} into the contribution due to the derivatives along and across the direction of the horizontal field, which follows the fibril orientation closely. The map of the tangential component has more distributed currents that are coherent with the chromospheric and coronal twisted structures. Moreover, it allows us to map and identify the direct and return currents in the sunspots. Finally, this decomposition of j{sub z} is general and can be applied to any vector magnetogram in order to better identify the weaker large-scale currents that are associated with coronal twisted/sheared structures.« less

Building up a QSAR model for toxicity toward Tetrahymena pyriformis by the Monte Carlo method: A case of benzene derivatives.

PubMed

Toropova, Alla P; Schultz, Terry W; Toropov, Andrey A

2016-03-01

Data on toxicity toward Tetrahymena pyriformis is indicator of applicability of a substance in ecologic and pharmaceutical aspects. Quantitative structure-activity relationships (QSARs) between the molecular structure of benzene derivatives and toxicity toward T. pyriformis (expressed as the negative logarithms of the population growth inhibition dose, mmol/L) are established. The available data were randomly distributed three times into the visible training and calibration sets, and invisible validation sets. The statistical characteristics for the validation set are the following: r(2)=0.8179 and s=0.338 (first distribution); r(2)=0.8682 and s=0.341 (second distribution); r(2)=0.8435 and s=0.323 (third distribution). These models are built up using only information on the molecular structure: no data on physicochemical parameters, 3D features of the molecular structure and quantum mechanics descriptors are involved in the modeling process. Copyright © 2016 Elsevier B.V. All rights reserved.

3DNALandscapes: a database for exploring the conformational features of DNA.

PubMed

Zheng, Guohui; Colasanti, Andrew V; Lu, Xiang-Jun; Olson, Wilma K

2010-01-01

3DNALandscapes, located at: http://3DNAscapes.rutgers.edu, is a new database for exploring the conformational features of DNA. In contrast to most structural databases, which archive the Cartesian coordinates and/or derived parameters and images for individual structures, 3DNALandscapes enables searches of conformational information across multiple structures. The database contains a wide variety of structural parameters and molecular images, computed with the 3DNA software package and known to be useful for characterizing and understanding the sequence-dependent spatial arrangements of the DNA sugar-phosphate backbone, sugar-base side groups, base pairs, base-pair steps, groove structure, etc. The data comprise all DNA-containing structures--both free and bound to proteins, drugs and other ligands--currently available in the Protein Data Bank. The web interface allows the user to link, report, plot and analyze this information from numerous perspectives and thereby gain insight into DNA conformation, deformability and interactions in different sequence and structural contexts. The data accumulated from known, well-resolved DNA structures can serve as useful benchmarks for the analysis and simulation of new structures. The collective data can also help to understand how DNA deforms in response to proteins and other molecules and undergoes conformational rearrangements.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Canavan, G.H.

Optimal offensive missile allocations for moderate offensive and defensive forces are derived and used to study their sensitivity to force structure parameters levels. It is shown that the first strike cost is a product of the number of missiles and a function of the optimum allocation. Thus, the conditions under which the number of missiles should increase or decrease in time is also determined by this allocation.

Collins-Soper equation for the energy evolution of transverse-momentum and spin dependent parton distributions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Idilbi, Ahmad; Ji Xiangdong; Yuan Feng

The hadron-energy evolution (Collins and Soper) equation for all the leading-twist transverse-momentum and spin dependent parton distributions is derived in the impact parameter space. Based on this equation, we present a resummation formulas for the spin dependent structure functions of the semi-inclusive deep-inelastic scattering.

Deriving movement properties and the effect of the environment from the Brownian bridge movement model in monkeys and birds.

PubMed

Buchin, Kevin; Sijben, Stef; van Loon, E Emiel; Sapir, Nir; Mercier, Stéphanie; Marie Arseneau, T Jean; Willems, Erik P

2015-01-01

The Brownian bridge movement model (BBMM) provides a biologically sound approximation of the movement path of an animal based on discrete location data, and is a powerful method to quantify utilization distributions. Computing the utilization distribution based on the BBMM while calculating movement parameters directly from the location data, may result in inconsistent and misleading results. We show how the BBMM can be extended to also calculate derived movement parameters. Furthermore we demonstrate how to integrate environmental context into a BBMM-based analysis. We develop a computational framework to analyze animal movement based on the BBMM. In particular, we demonstrate how a derived movement parameter (relative speed) and its spatial distribution can be calculated in the BBMM. We show how to integrate our framework with the conceptual framework of the movement ecology paradigm in two related but acutely different ways, focusing on the influence that the environment has on animal movement. First, we demonstrate an a posteriori approach, in which the spatial distribution of average relative movement speed as obtained from a "contextually naïve" model is related to the local vegetation structure within the monthly ranging area of a group of wild vervet monkeys. Without a model like the BBMM it would not be possible to estimate such a spatial distribution of a parameter in a sound way. Second, we introduce an a priori approach in which atmospheric information is used to calculate a crucial parameter of the BBMM to investigate flight properties of migrating bee-eaters. This analysis shows significant differences in the characteristics of flight modes, which would have not been detected without using the BBMM. Our algorithm is the first of its kind to allow BBMM-based computation of movement parameters beyond the utilization distribution, and we present two case studies that demonstrate two fundamentally different ways in which our algorithm can be applied to estimate the spatial distribution of average relative movement speed, while interpreting it in a biologically meaningful manner, across a wide range of environmental scenarios and ecological contexts. Therefore movement parameters derived from the BBMM can provide a powerful method for movement ecology research.

Anomalous Thermal Expansion of HoCo0.5Cr0.5O3 Probed by X-ray Synchrotron Powder Diffraction.

PubMed

Hreb, Vasyl; Vasylechko, Leonid; Mykhalichko, Vitaliya; Prots, Yurii

2017-12-01

Mixed holmium cobaltite-chromite HoCo 0.5 Cr 0.5 O 3 with orthorhombic perovskite structure (structure type GdFeO 3 , space group Pbnm) was obtained by solid state reaction of corresponding oxides in air at 1373 K. Room- and high-temperature structural parameters were derived from high-resolution X-ray synchrotron powder diffraction data collected in situ in the temperature range of 300-1140 K. Analysis of the results obtained revealed anomalous thermal expansion of HoCo 0.5 Cr 0.5 O 3 , which is reflected in a sigmoidal temperature dependence of the unit cell parameters and in abnormal increase of the thermal expansion coefficients with a broad maxima near 900 K. Pronounced anomalies are also observed for interatomic distances and angles within Co/CrO 6 octahedra, tilt angles of octahedra and atomic displacement parameters. The observed anomalies are associated with the changes of spin state of Co 3+ ions and insulator-metal transition occurring in HoCo 0.5 Cr 0.5 O 3 .

Anomalous Thermal Expansion of HoCo0.5Cr0.5O3 Probed by X-ray Synchrotron Powder Diffraction

NASA Astrophysics Data System (ADS)

Hreb, Vasyl; Vasylechko, Leonid; Mykhalichko, Vitaliya; Prots, Yurii

2017-07-01

Mixed holmium cobaltite-chromite HoCo0.5Cr0.5O3 with orthorhombic perovskite structure (structure type GdFeO3, space group Pbnm) was obtained by solid state reaction of corresponding oxides in air at 1373 K. Room- and high-temperature structural parameters were derived from high-resolution X-ray synchrotron powder diffraction data collected in situ in the temperature range of 300-1140 K. Analysis of the results obtained revealed anomalous thermal expansion of HoCo0.5Cr0.5O3, which is reflected in a sigmoidal temperature dependence of the unit cell parameters and in abnormal increase of the thermal expansion coefficients with a broad maxima near 900 K. Pronounced anomalies are also observed for interatomic distances and angles within Co/CrO6 octahedra, tilt angles of octahedra and atomic displacement parameters. The observed anomalies are associated with the changes of spin state of Co3+ ions and insulator-metal transition occurring in HoCo0.5Cr0.5O3.

A bias correction for covariance estimators to improve inference with generalized estimating equations that use an unstructured correlation matrix.

PubMed

Westgate, Philip M

2013-07-20

Generalized estimating equations (GEEs) are routinely used for the marginal analysis of correlated data. The efficiency of GEE depends on how closely the working covariance structure resembles the true structure, and therefore accurate modeling of the working correlation of the data is important. A popular approach is the use of an unstructured working correlation matrix, as it is not as restrictive as simpler structures such as exchangeable and AR-1 and thus can theoretically improve efficiency. However, because of the potential for having to estimate a large number of correlation parameters, variances of regression parameter estimates can be larger than theoretically expected when utilizing the unstructured working correlation matrix. Therefore, standard error estimates can be negatively biased. To account for this additional finite-sample variability, we derive a bias correction that can be applied to typical estimators of the covariance matrix of parameter estimates. Via simulation and in application to a longitudinal study, we show that our proposed correction improves standard error estimation and statistical inference. Copyright © 2012 John Wiley & Sons, Ltd.

From micro-correlations to macro-correlations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Eliazar, Iddo, E-mail: iddo.eliazar@intel.com

2016-11-15

Random vectors with a symmetric correlation structure share a common value of pair-wise correlation between their different components. The symmetric correlation structure appears in a multitude of settings, e.g. mixture models. In a mixture model the components of the random vector are drawn independently from a general probability distribution that is determined by an underlying parameter, and the parameter itself is randomized. In this paper we study the overall correlation of high-dimensional random vectors with a symmetric correlation structure. Considering such a random vector, and terming its pair-wise correlation “micro-correlation”, we use an asymptotic analysis to derive the random vector’smore » “macro-correlation” : a score that takes values in the unit interval, and that quantifies the random vector’s overall correlation. The method of obtaining macro-correlations from micro-correlations is then applied to a diverse collection of frameworks that demonstrate the method’s wide applicability.« less

Internal rotation in halogenated toluenes: Rotational spectrum of 2,3-difluorotoluene

NASA Astrophysics Data System (ADS)

Nair, K. P. Rajappan; Herbers, Sven; Grabow, Jens-Uwe; Lesarri, Alberto

2018-07-01

The microwave rotational spectrum of 2,3-difluorotoluene has been studied by pulsed supersonic jet using Fourier transform microwave spectroscopy. The tunneling splitting due to the methyl internal rotation in the ground torsional state could be unambiguously identified and the three-fold (V3) potential barrier hindering the internal rotation of the methyl top was determined as 2518.70(15) J/mol. The ground-state rotational parameters for the parent and seven 13C isotopic species in natural abundance were determined with high accuracy, including all quartic centrifugal distortion constants. The molecular structure was derived using the substitution (rs) method. From the rotational constants of the different isotopic species the rs structure as well as the r0 structure was determined. Supporting ab initio (MP2) and DFT (B3LYP) calculations provided comparative values for the potential barrier and molecular parameters.

Characterization of compression behaviors of fully covered biodegradable polydioxanone biliary stent for human body: A numerical approach by finite element model.

PubMed

Liu, Yanhui; Zhang, Peihua

2016-09-01

This paper presents a study of the compression behaviors of fully covered biodegradable polydioxanone biliary stents (FCBPBs) developed for human body by finite element method. To investigate the relationship between the compression force and structure parameter (monofilament diameter and braid-pin number), nine numerical models based on actual biliary stent were established, the simulation and experimental results are in good agreement with each other when calculating the compression force derived from both experiment and simulation results, indicating that the simulation results can be provided a useful reference to the investigation of biliary stents. The stress distribution on FCBPBSs was studied to optimize the structure of FCBPBSs. In addition, the plastic dissipation analysis and plastic strain of FCBPBSs were obtained via the compression simulation, revealing the structure parameter effect on the tolerance. Copyright © 2016 Elsevier Ltd. All rights reserved.

Ion acoustic solitons in an electronegative plasma with electron trapping and nonextensivity effects

NASA Astrophysics Data System (ADS)

Ali Shan, S.

2018-03-01

The impact of electron trapping and nonextensivity on the low frequency ion acoustic solitary waves in an electronegative plasma is investigated. The energy integral equation with the Sagdeev truncated approach is derived, which is then solved with the help of suitable parameters and necessary conditions to get the solitary structures. The minimum Mach (M) number needed to calculate the solitary structures is found to be varying under the impact of trapping efficiency determining factor β and entropic index q. The results have been illustrated with the help of physically acceptable parameters and the amplitude of nonlinear solitary structures is found to be modified significantly because of electron trapping efficiency β and entropic index q. This study has been made with reference to Laboratory observation, which can also be helpful in Space and astrophysical plasmas where electronegative plasmas have been reported.

Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

NASA Astrophysics Data System (ADS)

Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.

2018-05-01

The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound which crystallize in cubic (MgCu2-type) structure have been investigated using ab-initio full potential linearized augmented plane wave (FP- LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for this compound which obeys the stability criteria for cubic system.

Study of parameter of nonlinearity in 2-chloroethanol with 2-dimethylethanolamine/2-diethylethanolamine at different temperatures

NASA Astrophysics Data System (ADS)

Awasthi, Anjali; Awasthi, Aashees

2017-06-01

The acoustic non-linearity parameter (B/A) for binary mixtures of 2-chloroethanol with 2-dimethylethanolamine (2-DMAE) and 2-diethylethanolamine (2-DEAE) are evaluated using Tong Dong, Beyer and Beyer-Tong Dong coefficients at varying concentrations and temperatures ranging from 293.15 to 313.15 K. The nonlinearity parameter is used to calculate various molecular properties such as internal pressure, cohesive energy density, Van der waals' constant, distance of closest approach, diffusion coefficient and rotational correlation time. Additionally, the intermediate quantities like temperature and pressure derivatives of sound velocity and phase shift parameter as a function of temperature are also deduced. The extent of intermolecular interactions, anharmonicity and structural configuration of the binaries under investigation are discussed in terms of excess non-linearity parameter (B/A)E.

Ab Initio Molecular Dynamics Simulations and GIPAW NMR Calculations of a Lithium Borate Glass Melt.

PubMed

Ohkubo, Takahiro; Tsuchida, Eiji; Takahashi, Takafumi; Iwadate, Yasuhiko

2016-04-14

The atomic structure of a molten 0.3Li2O-0.7B2O3 glass at 1250 K was investigated using ab initio molecular dynamics (AIMD) simulations. The gauge including projector augmented wave (GIPAW) method was then employed for computing the chemical shift and quadrupolar coupling constant of (11)B, (17)O, and (7)Li from 764 AIMD derived structures. The chemical shift and quadrupolar coupling constant distributions were directly estimated from the dynamical structure of the molten glass. (11)B NMR parameters of well-known structural units such as the three-coordinated ring, nonring, and four-coordinated tetrahedron were found to be in good agreement with the experimental results. In this study, more detailed classification of B units was presented based on the number of O species bonded to the B atoms. This highlights the limitations of (11)B NMR sensitivity for resolving (11)B local environment using the experimentally obtained spectra only. The (17)O NMR parameter distributions can theoretically resolve the bridging and nonbridging O atoms with different structural units such as nonring, single boroxol ring, and double boroxol ring. Slight but clear differences in the number of bridging O atoms surrounding Li that have not been reported experimentally were observed in the theoretically obtained (7)Li NMR parameters.

A catalogue of masses, structural parameters and velocity dispersion profiles of 112 Milky Way globular clusters

NASA Astrophysics Data System (ADS)

Baumgardt, H.; Hilker, M.

2018-05-01

We have determined masses, stellar mass functions and structural parameters of 112 Milky Way globular clusters by fitting a large set of N-body simulations to their velocity dispersion and surface density profiles. The velocity dispersion profiles were calculated based on a combination of more than 15,000 high-precision radial velocities which we derived from archival ESO/VLT and Keck spectra together with ˜20, 000 published radial velocities from the literature. Our fits also include the stellar mass functions of the globular clusters, which are available for 47 clusters in our sample, allowing us to self-consistently take the effects of mass segregation and ongoing cluster dissolution into account. We confirm the strong correlation between the global mass functions of globular clusters and their relaxation times recently found by Sollima & Baumgardt (2017). We also find a correlation of the escape velocity from the centre of a globular cluster and the fraction of first generation stars (FG) in the cluster recently derived for 57 globular clusters by Milone et al. (2017), but no correlation between the FG star fraction and the global mass function of a globular cluster. This could indicate that the ability of a globular cluster to keep the wind ejecta from the polluting star(s) is the crucial parameter determining the presence and fraction of second generation stars and not its later dynamical mass loss.

Nonlinear hybrid modal synthesis based on branch modes for dynamic analysis of assembled structure

NASA Astrophysics Data System (ADS)

Huang, Xing-Rong; Jézéquel, Louis; Besset, Sébastien; Li, Lin; Sauvage, Olivier

2018-01-01

This paper describes a simple and fast numerical procedure to study the steady state responses of assembled structures with nonlinearities along continuous interfaces. The proposed strategy is based on a generalized nonlinear modal superposition approach supplemented by a double modal synthesis strategy. The reduced nonlinear modes are derived by combining a single nonlinear mode method with reduction techniques relying on branch modes. The modal parameters containing essential nonlinear information are determined and then employed to calculate the stationary responses of the nonlinear system subjected to various types of excitation. The advantages of the proposed nonlinear modal synthesis are mainly derived in three ways: (1) computational costs are considerably reduced, when analyzing large assembled systems with weak nonlinearities, through the use of reduced nonlinear modes; (2) based on the interpolation models of nonlinear modal parameters, the nonlinear modes introduced during the first step can be employed to analyze the same system under various external loads without having to reanalyze the entire system; and (3) the nonlinear effects can be investigated from a modal point of view by analyzing these nonlinear modal parameters. The proposed strategy is applied to an assembled system composed of plates and nonlinear rubber interfaces. Simulation results have proven the efficiency of this hybrid nonlinear modal synthesis, and the computation time has also been significantly reduced.

Statistical Determinants of Selective Ionic Complexation: Ions in Solvent, Transport Proteins, and Other “Hosts”

PubMed Central

Bostick, David L.; Brooks, Charles L.

2009-01-01

To provide utility in understanding the molecular evolution of ion-selective biomembrane channels/transporters, globular proteins, and ionophoric compounds, as well as in guiding their modification and design, we present a statistical mechanical basis for deconstructing the impact of the coordination structure and chemistry of selective multidentate ionic complexes. The deconstruction augments familiar ideas in liquid structure theory to realize the ionic complex as an open ion-ligated system acting under the influence of an “external field” provided by the host (or surrounding medium). Using considerations derived from this basis, we show that selective complexation arises from exploitation of a particular ion's coordination preferences. These preferences derive from a balance of interactions much like that which dictates the Hofmeister effect. By analyzing the coordination-state space of small family IA and VIIA ions in simulated fluid media, we derive domains of coordinated states that confer selectivity for a given ion upon isolating and constraining particular attributes (order parameters) of a complex comprised of a given type of ligand. We demonstrate that such domains may be used to rationalize the ion-coordinated environments provided by selective ionophores and biological ion channels/transporters of known structure, and that they can serve as a means toward deriving rational design principles for ion-selective hosts. PMID:19486671

Estimation of dynamic rotor loads for the rotor systems research aircraft: Methodology development and validation

NASA Technical Reports Server (NTRS)

Duval, R. W.; Bahrami, M.

1985-01-01

The Rotor Systems Research Aircraft uses load cells to isolate the rotor/transmission systm from the fuselage. A mathematical model relating applied rotor loads and inertial loads of the rotor/transmission system to the load cell response is required to allow the load cells to be used to estimate rotor loads from flight data. Such a model is derived analytically by applying a force and moment balance to the isolated rotor/transmission system. The model is tested by comparing its estimated values of applied rotor loads with measured values obtained from a ground based shake test. Discrepancies in the comparison are used to isolate sources of unmodeled external loads. Once the structure of the mathematical model has been validated by comparison with experimental data, the parameters must be identified. Since the parameters may vary with flight condition it is desirable to identify the parameters directly from the flight data. A Maximum Likelihood identification algorithm is derived for this purpose and tested using a computer simulation of load cell data. The identification is found to converge within 10 samples. The rapid convergence facilitates tracking of time varying parameters of the load cell model in flight.

Surface and finite size effect on fluctuations dynamics in nanoparticles with long-range order

NASA Astrophysics Data System (ADS)

Morozovska, A. N.; Eliseev, E. A.

2010-02-01

The influence of surface and finite size on the dynamics of the order parameter fluctuations and critical phenomena in the three-dimensional (3D)-confined systems with long-range order was not considered theoretically. In this paper, we study the influence of surface and finite size on the dynamics of the order parameter fluctuations in the particles of arbitrary shape. We consider concrete examples of the spherical and cylindrical ferroic nanoparticles within Landau-Ginzburg-Devonshire phenomenological approach. Allowing for the strong surface energy contribution in micro and nanoparticles, the analytical expressions derived for the Ornstein-Zernike correlator of the long-range order parameter spatial-temporal fluctuations, dynamic generalized susceptibility, relaxation times, and correlation radii discrete spectra are different from those known for bulk systems. Obtained analytical expressions for the correlation function of the order parameter spatial-temporal fluctuations in micro and nanosized systems can be useful for the quantitative analysis of the dynamical structural factors determined from magnetic resonance diffraction and scattering spectra. Besides the practical importance of the correlation function for the analysis of the experimental data, derived expressions for the fluctuations strength determine the fundamental limits of phenomenological theories applicability for 3D-confined systems.

Methods for Determining the Optimum Design of Structures Protected from Aerodynamic Heating and Application to Typical Boost-Glide or Reentry Flight Paths

NASA Technical Reports Server (NTRS)

Harris, Robert S., Jr.; Davidson, John R.

1962-01-01

General equations are developed for the design of efficient structures protected from thermal environments typical of those encountered in boost-glide or atmospheric-reentry conditions. The method is applied to insulated heat-sink stressed-skin structures and to internally cooled insulated structures. Plates loaded in compression are treated in detail. Under limited conditions of plate buckling, high loading, and short flight periods, and for aluminum structures only, the weights of both configurations are nearly equal. Load parameters are found and are similar to those derived in previous investigations for the restricted case of a constant equilibrium temperature at the outside surface of the insulation.

Design Considerations for Thermally Insulating Structural Sandwich Panels for Hypersonic Vehicles

NASA Technical Reports Server (NTRS)

Blosser, Max L.

2016-01-01

Simplified thermal/structural sizing equations were derived for the in-plane loading of a thermally insulating structural sandwich panel. Equations were developed for the strain in the inner and outer face sheets of a sandwich subjected to uniaxial mechanical loads and differences in face sheet temperatures. Simple equations describing situations with no viable solution were developed. Key design parameters, material properties, and design principles are identified. A numerical example illustrates using the equations for a preliminary feasibility assessment of various material combinations and an initial sizing for minimum mass of a sandwich panel.

Control systems using modal domain optical fiber sensors for smart structure applications

NASA Technical Reports Server (NTRS)

Lindner, Douglas K.; Reichard, Karl M.

1991-01-01

Recently, a new class of sensors has emerged for structural control which respond to environmental changes over a significant gauge length; these sensors are called distributed-effect sensors. These sensors can be fabricated with spatially varying sensitivity to the distributed measurand, and can be configured to measure a variety of structural parameters which can not be measured directly using point sensors. Examples of distributed-effect sensors include piezoelectric film, holographic sensors, and modal domain optical fiber sensors. Optical fiber sensors are particularly attractive for smart structure applications because they are flexible, have low mass, and can easily be embedded directly into materials. In this paper we describe the implementation of weighted modal domain optical fiber sensors. The mathematical model of the modal domain optical fiber sensor model is described and used to derive an expression for the sensor sensitivity. The effects of parameter variations on the sensor sensitivity are demonstrated to illustrate methods of spatially varying the sensor sensitivity.

Molecular design of anticancer drug leads based on three-dimensional quantitative structure-activity relationship.

PubMed

Huang, Xiao Yan; Shan, Zhi Jie; Zhai, Hong Lin; Li, Li Na; Zhang, Xiao Yun

2011-08-22

Heat shock protein 90 (Hsp90) takes part in the developments of several cancers. Novobiocin, a typically C-terminal inhibitor for Hsp90, will probably used as an important anticancer drug in the future. In this work, we explored the valuable information and designed new novobiocin derivatives based on a three-dimensional quantitative structure-activity relationship (3D QSAR). The comparative molecular field analysis and comparative molecular similarity indices analysis models with high predictive capability were established, and their reliabilities are supported by the statistical parameters. Based on the several important influence factors obtained from these models, six new novobiocin derivatives with higher inhibitory activities were designed and confirmed by the molecular simulation with our models, which provide the potential anticancer drug leads for further research.

A discrete decentralized variable structure robotic controller

NASA Technical Reports Server (NTRS)

Tumeh, Zuheir S.

1989-01-01

A decentralized trajectory controller for robotic manipulators is designed and tested using a multiprocessor architecture and a PUMA 560 robot arm. The controller is made up of a nominal model-based component and a correction component based on a variable structure suction control approach. The second control component is designed using bounds on the difference between the used and actual values of the model parameters. Since the continuous manipulator system is digitally controlled along a trajectory, a discretized equivalent model of the manipulator is used to derive the controller. The motivation for decentralized control is that the derived algorithms can be executed in parallel using a distributed, relatively inexpensive, architecture where each joint is assigned a microprocessor. Nonlinear interaction and coupling between joints is treated as a disturbance torque that is estimated and compensated for.

Structural characteristics of novel symmetrical diaryl derivatives with nitrogenated functions. Requirements for cytotoxic activity.

PubMed

Font, María; Ardaiz, Elena; Cordeu, Lucia; Cubedo, Elena; García-Foncillas, Jesús; Sanmartin, Carmen; Palop, Juan-Antonio

2006-03-15

In an attempt to discover the essential features that would allow us to explain the differences in cytotoxic activity shown by a series of symmetrical diaryl derivatives with nitrogenated functions, we have studied by molecular modelling techniques the variation in Log P and conformational behaviour, in terms of structural modifications. The Log P data--although they provide few clues concerning the observed variability in activity--suggest that an initial separation of active and inactive compounds is possible based on this parameter. The subsequent study of the conformational behaviour of the compounds, selected according to their Log P values, showed that the active compounds preferentially display an extended conformation and inactive ones are associated with a certain type of folding, with a triangular-type conformation adopted in these cases.

Effects of a finite outer scale on the measurement of atmospheric-turbulence statistics with a Hartmann wave-front sensor.

PubMed

Feng, Shen; Wenhan, Jiang

2002-06-10

Phase-structure and aperture-averaged slope-correlated functions with a finite outer scale are derived based on the Taylor hypothesis and a generalized spectrum, such as the von Kármán modal. The effects of the finite outer scale on measuring and determining the character of atmospheric-turbulence statistics are shown especially for an approximately 4-m class telescope and subaperture. The phase structure function and atmospheric coherent length based on the Kolmogorov model are approximations of the formalism we have derived. The analysis shows that it cannot be determined whether the deviation from the power-law parameter of Kolmogorov turbulence is caused by real variations of the spectrum or by the effect of the finite outer scale.

Estimating standard errors in feature network models.

PubMed

Frank, Laurence E; Heiser, Willem J

2007-05-01

Feature network models are graphical structures that represent proximity data in a discrete space while using the same formalism that is the basis of least squares methods employed in multidimensional scaling. Existing methods to derive a network model from empirical data only give the best-fitting network and yield no standard errors for the parameter estimates. The additivity properties of networks make it possible to consider the model as a univariate (multiple) linear regression problem with positivity restrictions on the parameters. In the present study, both theoretical and empirical standard errors are obtained for the constrained regression parameters of a network model with known features. The performance of both types of standard error is evaluated using Monte Carlo techniques.

Wigner distribution function and kurtosis parameter of vortex beams propagating through turbulent atmosphere

NASA Astrophysics Data System (ADS)

Suo, Qiangbo; Han, Yiping; Cui, Zhiwei

2017-09-01

Based on the extended Huygens-Fresnel integral, the analytical expressions for the Wigner distribution function (WDF) and kurtosis parameter of partially coherent flat-topped vortex (PCFTV) beams propagating through atmospheric turbulence and free space are derived. The WDF and kurtosis parameter of PCFTV beams through turbulent atmosphere are discussed with numerical examples. The numerical results show that the beam quality depends on the structure constants, the inner scale turbulence, the outer scale turbulence, the spatial correlation length, the wave length and the beam order. PCFTV beams are less affected by turbulence than partially flat-topped coherent (PCFT) beams under the same conditions, and will be useful in free-space optical communications.

Performance of μMRI-Based Virtual Bone Biopsy for Structural and Mechanical Analysis at the Distal Tibia at 7T Field Strength

PubMed Central

Bhagat, Yusuf A.; Rajapakse, Chamith S.; Magland, Jeremy F.; Love, James H.; Wright, Alexander C.; Wald, Michael J.; Song, Hee Kwon; Wehrli, Felix W.

2010-01-01

Purpose To assess the performance of a 3D fast spin echo (FSE) pulse sequence utilizing out-of-slab cancellation through phase alternation and micro magnetic resonance imaging (μMRI) based virtual bone biopsy processing methods to probe the serial reproducibility and sensitivity of structural and mechanical parameters of the distal tibia at 7.0T. Materials and Methods The distal tibia of five healthy subjects was imaged at three time-points with a 3D FSE sequence at 137×137×410 μm3 voxel size. Follow-up images were retrospectively 3D registered to baseline images. Coefficients of variation (CV) and intraclass correlation coefficients (ICC) for measures of scale and topology of the whole tibial trabecular bone (TB) cross-section as well as finite-element derived Young’s and shear moduli of central cuboidal TB sub-volumes (8 × 8 × 5 mm3) were evaluated as measures of reproducibility and reliability. Four additional cubic TB sub-regions (anterior, medial, lateral and posterior) of similar dimensions were extracted and analyzed to determine associations between whole cross-section and sub-regional structural parameters. Results Mean SNR over the fifteen image acquisitions was 27.5 ± 2.1. Retrospective registration yielded an average common analysis volume of 67% across the 3 exams per subject. Reproducibility (mean CV=3.6%; range, 1.5–5%) and reliability (ICCs, 0.95–0.99) of all parameters permitted parameter-based discrimination of the five subjects in spite of the narrow age range (26–36 years) covered. Parameters characterizing topology were better able to distinguish two individuals who demonstrated similar values for scalar measurements (~34% difference, p<0.001). Whole-section axial stiffness encompassing the cortex was superior at distinguishing 2 individuals relative to its central sub-regional TB counterpart (~8% difference; p<0.05). Inter-region comparisons showed that although all parameters were correlated (mean R2 = 0.78; range 0.57 to 0.99), the strongest associations observed were those for the erosion index (mean R2 = 0.95, p≤0.01). Conclusion The reproducibility, and structural and mechanical parameter-based discriminative ability achieved in five healthy subjects suggests that 7T-derived μMRI of TB can be applied towards serial patient studies of osteoporosis and may enable earlier detection of disease or treatment-based effects. PMID:21274979

Deriving stellar parameters with the SME software package

NASA Astrophysics Data System (ADS)

Piskunov, N.

2017-09-01

Photometry and spectroscopy are complementary tools for deriving accurate stellar parameters. Here I present one of the popular packages for stellar spectroscopy called SME with the emphasis on the latest developments and error assessment for the derived parameters.

N-aryl pyrrolo-tetrathiafulvalene based ligands: synthesis and metal coordination.

PubMed

Balandier, Jean-Yves; Chas, Marcos; Dron, Paul I; Goeb, Sébastien; Canevet, David; Belyasmine, Ahmed; Allain, Magali; Sallé, Marc

2010-03-05

A straightforward general synthetic access to N-aryl-1,3-dithiolo[4,5-c]pyrrole-2-thione derivatives 6 from acetylenedicarbaldehyde monoacetal is depicted. In addition to their potentiality as precursors to dithioalkyl-pyrrole derivatives, thiones 6 are key building blocks to N-aryl monopyrrolo-tetrathiafulvalene (MPTTF) derivatives 10. X-ray structures of four of these thiones intermediates, reminiscent of the corresponding MPTTF derivatives, are provided. When the aryl group is a binding pyridyl unit, the MPTTF derivative 10a can coordinate M(II) salts (M = Pt, Pd). The first examples of metal-directed orthogonal MPTTF-based dimers 11-14, obtained through coordination of 10a to cis-blocked square planar Pt or Pd complexes are described. Studies on the parameters influencing the dimer construction are presented, as well as first recognition properties of the resulting electron-rich clip for C(60).

Quantitatively characterizing microstructural variations of skin tissues during ultraviolet radiation damaging process based on Mueller matrix polarimetry

NASA Astrophysics Data System (ADS)

Sheng, Wei; He, Honghui; Dong, Yang; Ma, Hui

2018-02-01

As one of the most fundamental features of light, polarization can be used to develop imaging techniques which can provide insight into the optical and structural properties of tissues. Especially, the Mueller matrix polarimetry is suitable to detect the changes in collagen and elastic fibres, which are the main compositions of skin tissue. Here we demonstrate a novel quantitative, non-contact and in situ technique to monitor the microstructural variations of skin tissue during ultraviolet radiation (UVR) induced photoaging based on Mueller matrix polarimetry. Specifically, we measure the twodimensional (2D) backscattering Mueller matrices of nude mouse skin samples, then calculate and analyze the Mueller matrix derived parameters during the skin photoaging and self-repairing processes. To induce three-day skin photoaging, the back skin of each mouse is irradiated with UVR (0.05J/cm2) for five minutes per day. After UVR, the microstructures of the nude mouse skin are damaged. During the process of UV damage, we measure the backscattering Mueller matrices of the mouse skin samples and examine the relationship between the Mueller matrix parameters and the microstructural variations of skin tissue quantitatively. The comparisons between the UVR damaged groups with and without sunscreens show that the Mueller matrix derived parameters are potential indicators for fibrous microstructure variation in skin tissue. The pathological examinations and Monte Carlo simulations confirm the relationship between the values of Mueller matrix parameters and the changes of fibrous structures. Combined with smart phones or wearable devices, this technique may have a good application prospect in the fields of cosmetics and dermatological health.

Associations of Novel and Traditional Vascular Biomarkers of Arterial Stiffness: Results of the SAPALDIA 3 Cohort Study.

PubMed

Endes, Simon; Caviezel, Seraina; Schaffner, Emmanuel; Dratva, Julia; Schindler, Christian; Künzli, Nino; Bachler, Martin; Wassertheurer, Siegfried; Probst-Hensch, Nicole; Schmidt-Trucksäss, Arno

There is a lack of evidence concerning associations between novel parameters of arterial stiffness as cardiovascular risk markers and traditional structural and functional vascular biomarkers in a population-based Caucasian cohort. We examined these associations in the second follow-up of the Swiss Cohort Study on Air Pollution and Lung and Heart Diseases in Adults (SAPALDIA 3). Arterial stiffness was measured oscillometrically by pulse wave analysis to derive the cardio-ankle vascular index (CAVI), brachial-ankle (baPWV) and aortic pulse wave velocity (aPWV), and amplitude of the forward and backward wave. Carotid ultrasonography was used to measure carotid intima-media thickness (cIMT) and carotid lumen diameter (LD), and to derive a distensibility coefficient (DC). We used multivariable linear regression models adjusted for several potential confounders for 2,733 people aged 50-81 years. CAVI, aPWV and the amplitude of the forward and backward wave were significant predictors of cIMT (p < 0.001). All parameters were significantly associated with LD (p < 0.001), with aPWV and the amplitude of the forward wave explaining the highest proportion of variance (2%). Only CAVI and baPWV were significant predictors of DC (p < 0.001), explaining more than 0.3% of the DC variance. We demonstrated that novel non-invasive oscillometric arterial stiffness parameters are differentially associated with specific established structural and functional local stiffness parameters. Longitudinal studies are needed to follow-up on these cross-sectional findings and to evaluate their relevance for clinical phenotypes.

A level set-based topology optimization method for simultaneous design of elastic structure and coupled acoustic cavity using a two-phase material model

NASA Astrophysics Data System (ADS)

Noguchi, Yuki; Yamamoto, Takashi; Yamada, Takayuki; Izui, Kazuhiro; Nishiwaki, Shinji

2017-09-01

This papers proposes a level set-based topology optimization method for the simultaneous design of acoustic and structural material distributions. In this study, we develop a two-phase material model that is a mixture of an elastic material and acoustic medium, to represent an elastic structure and an acoustic cavity by controlling a volume fraction parameter. In the proposed model, boundary conditions at the two-phase material boundaries are satisfied naturally, avoiding the need to express these boundaries explicitly. We formulate a topology optimization problem to minimize the sound pressure level using this two-phase material model and a level set-based method that obtains topologies free from grayscales. The topological derivative of the objective functional is approximately derived using a variational approach and the adjoint variable method and is utilized to update the level set function via a time evolutionary reaction-diffusion equation. Several numerical examples present optimal acoustic and structural topologies that minimize the sound pressure generated from a vibrating elastic structure.

Earliest phases of star formation (EPoS). Dust temperature distributions in isolated starless cores

NASA Astrophysics Data System (ADS)

Lippok, N.; Launhardt, R.; Henning, Th.; Balog, Z.; Beuther, H.; Kainulainen, J.; Krause, O.; Linz, H.; Nielbock, M.; Ragan, S. E.; Robitaille, T. P.; Sadavoy, S. I.; Schmiedeke, A.

2016-07-01

Context. Stars form by the gravitational collapse of cold and dense molecular cloud cores. Constraining the temperature and density structure of such cores is fundamental for understanding the initial conditions of star formation. We use Herschel observations of the thermal far-infrared (FIR) dust emission from nearby and isolated molecular cloud cores and combine them with ground-based submillimeter continuum data to derive observational constraints on their temperature and density structure. Aims: The aim of this study is to verify the validity of a ray-tracing inversion technique developed to derive the dust temperature and density structure of nearby and isolated starless cores directly from the dust emission maps and to test if the resulting temperature and density profiles are consistent with physical models. Methods: We have developed a ray-tracing inversion technique that can be used to derive the temperature and density structure of starless cores directly from the observed dust emission maps without the need to make assumptions about the physical conditions. Using this ray-tracing inversion technique, we derive the dust temperature and density structure of six isolated starless molecular cloud cores from dust emission maps in the wavelengths range 100 μm-1.2 mm. We then employ self-consistent radiative transfer modeling to the density profiles derived with the ray-tracing inversion method. In this model, the interstellar radiation field (ISRF) is the only heating source. The local strength of the ISRF as well as the total extinction provided by the outer envelope are treated as semi-free parameters which we scale within defined limits. The best-fit values of both parameters are derived by comparing the self-consistently calculated temperature profiles with those derived by the ray-tracing method. Results: We confirm earlier results and show that all starless cores are significantly colder inside than outside, with central core temperatures in the range 7.5-11.9 K and envelope temperatures that are 2.4 - 9.6 K higher. The core temperatures show a strong negative correlation with peak column density which suggests that the thermal structure of the cores is dominated by external heating from the ISRF and shielding by dusty envelopes. We find that temperature profiles derived with the ray-tracing inversion method can be well-reproduced with self-consistent radiative transfer models if the cores have geometry that is not too complex and good data coverage with spatially resolved maps at five or more wavelengths in range between 100 μm and 1.2 mm. We also confirm results from earlier studies that found that the usually adopted canonical value of the total strength of the ISRF in the solar neighbourhood is incompatible with the most widely used dust opacity models for dense cores. However, with the data available for this study, we cannot uniquely resolve the degeneracy between dust opacity law and strength of the ISRF. Final T maps (FITS format) are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/cgi-bin/qcat?J/A+A/592/A61

A search for optimal parameters of resonance circuits ensuring damping of electroelastic structure vibrations based on the solution of natural vibration problem

NASA Astrophysics Data System (ADS)

Oshmarin, D.; Sevodina, N.; Iurlov, M.; Iurlova, N.

2017-06-01

In this paper, with the aim of providing passive control of structure vibrations a new approach has been proposed for selecting optimal parameters of external electric shunt circuits connected to piezoelectric elements located on the surface of the structure. The approach is based on the mathematical formulation of the natural vibration problem. The results of solution of this problem are the complex eigenfrequencies, the real part of which represents the vibration frequency and the imaginary part corresponds to the damping ratio, characterizing the rate of damping. A criterion of search for optimal parameters of the external passive shunt circuits, which can provide the system with desired dissipative properties, has been derived based on the analysis of responses of the real and imaginary parts of different complex eigenfrequencies to changes in the values of the parameters of the electric circuit. The efficiency of this approach has been verified in the context of natural vibration problem of rigidly clamped plate and semi-cylindrical shell, which is solved for series-connected and parallel -connected external resonance (consisting of resistive and inductive elements) R-L circuits. It has been shown that at lower (more energy-intensive) frequencies, a series-connected external circuit has the advantage of providing lower values of the circuit parameters, which renders it more attractive in terms of practical applications.

Non-invasive diagnostics of several structural and biophysical parameters of skin cover by spectral light reflectance

NASA Astrophysics Data System (ADS)

Ivanov, Arkady P.; Barun, Vladimir V.

2007-05-01

A calculation scheme and an algorithm to simultaneously diagnose several structural and biophysical parameters of skin by reflected light are constructed in the paper. The procedure is based the fact that, after absorption and scattering, light reflected by tissue contains information on its optically active chromophores and structure. The problem on isolating the desired parameters is a spectroscopic one under multiple scattering conditions. The latter considerably complicates the solution of the problem and requires the elaboration of an approach that is specific to the object studied. The procedure presented in the paper is based on spectral tissue model properties proposed earlier and engineering methods for solving the radiative transfer equation. The desired parameters are melanin and blood volume fractions, f and c, epidermis thickness d, mean diameter D of capillaries, and blood oxygenation degree S. Spectral diffuse reflectance R(λ) of skin over the range of 400 to 850 nm was calculated as a first stage. Then the sensitivity of R(λ) to the above parameters was studied to optimize the algorithm by wavelengths and to propose an experimental scheme for diagnostics. It is shown that blood volume fraction and f*d product can be rather surely determined by the reflected green -- red light. One can find f and d separately as well as D by the blue reflectance. The last stage is the derivation of S at about 600 nm.

GVIPS Models and Software

NASA Technical Reports Server (NTRS)

Arnold, Steven M.; Gendy, Atef; Saleeb, Atef F.; Mark, John; Wilt, Thomas E.

2007-01-01

Two reports discuss, respectively, (1) the generalized viscoplasticity with potential structure (GVIPS) class of mathematical models and (2) the Constitutive Material Parameter Estimator (COMPARE) computer program. GVIPS models are constructed within a thermodynamics- and potential-based theoretical framework, wherein one uses internal state variables and derives constitutive equations for both the reversible (elastic) and the irreversible (viscoplastic) behaviors of materials. Because of the underlying potential structure, GVIPS models not only capture a variety of material behaviors but also are very computationally efficient. COMPARE comprises (1) an analysis core and (2) a C++-language subprogram that implements a Windows-based graphical user interface (GUI) for controlling the core. The GUI relieves the user of the sometimes tedious task of preparing data for the analysis core, freeing the user to concentrate on the task of fitting experimental data and ultimately obtaining a set of material parameters. The analysis core consists of three modules: one for GVIPS material models, an analysis module containing a specialized finite-element solution algorithm, and an optimization module. COMPARE solves the problem of finding GVIPS material parameters in the manner of a design-optimization problem in which the parameters are the design variables.

The structure of a thermophilic kinase shapes fitness upon random circular permutation

PubMed Central

Jones, Alicia M.; Mehta, Manan M.; Thomas, Emily E.; Atkinson, Joshua T.; Segall-Shapiro, Thomas H.; Liu, Shirley; Silberg, Jonathan J.

2016-01-01

Proteins can be engineered for synthetic biology through circular permutation, a sequence rearrangement where native protein termini become linked and new termini are created elsewhere through backbone fission. However, it remains challenging to anticipate a protein’s functional tolerance to circular permutation. Here, we describe new transposons for creating libraries of randomly circularly permuted proteins that minimize peptide additions at their termini, and we use transposase mutagenesis to study the tolerance of a thermophilic adenylate kinase (AK) to circular permutation. We find that libraries expressing permuted AK with either short or long peptides amended to their N-terminus yield distinct sets of active variants and present evidence that this trend arises because permuted protein expression varies across libraries. Mapping all sites that tolerate backbone cleavage onto AK structure reveals that the largest contiguous regions of sequence that lack cleavage sites are proximal to the phosphotransfer site. A comparison of our results with a range of structure-derived parameters further showed that retention of function correlates to the strongest extent with the distance to the phosphotransfer site, amino acid variability in an AK family sequence alignment, and residue-level deviations in superimposed AK structures. Our work illustrates how permuted protein libraries can be created with minimal peptide additions using transposase mutagenesis, and they reveal a challenge of maintaining consistent expression across permuted variants in a library that minimizes peptide additions. Furthermore, these findings provide a basis for interpreting responses of thermophilic phosphotransferases to circular permutation by calibrating how different structure-derived parameters relate to retention of function in a cellular selection. PMID:26976658

The Structure of a Thermophilic Kinase Shapes Fitness upon Random Circular Permutation.

PubMed

Jones, Alicia M; Mehta, Manan M; Thomas, Emily E; Atkinson, Joshua T; Segall-Shapiro, Thomas H; Liu, Shirley; Silberg, Jonathan J

2016-05-20

Proteins can be engineered for synthetic biology through circular permutation, a sequence rearrangement in which native protein termini become linked and new termini are created elsewhere through backbone fission. However, it remains challenging to anticipate a protein's functional tolerance to circular permutation. Here, we describe new transposons for creating libraries of randomly circularly permuted proteins that minimize peptide additions at their termini, and we use transposase mutagenesis to study the tolerance of a thermophilic adenylate kinase (AK) to circular permutation. We find that libraries expressing permuted AKs with either short or long peptides amended to their N-terminus yield distinct sets of active variants and present evidence that this trend arises because permuted protein expression varies across libraries. Mapping all sites that tolerate backbone cleavage onto AK structure reveals that the largest contiguous regions of sequence that lack cleavage sites are proximal to the phosphotransfer site. A comparison of our results with a range of structure-derived parameters further showed that retention of function correlates to the strongest extent with the distance to the phosphotransfer site, amino acid variability in an AK family sequence alignment, and residue-level deviations in superimposed AK structures. Our work illustrates how permuted protein libraries can be created with minimal peptide additions using transposase mutagenesis, and it reveals a challenge of maintaining consistent expression across permuted variants in a library that minimizes peptide additions. Furthermore, these findings provide a basis for interpreting responses of thermophilic phosphotransferases to circular permutation by calibrating how different structure-derived parameters relate to retention of function in a cellular selection.

Extracting TSK-type Neuro-Fuzzy model using the Hunting search algorithm

NASA Astrophysics Data System (ADS)

Bouzaida, Sana; Sakly, Anis; M'Sahli, Faouzi

2014-01-01

This paper proposes a Takagi-Sugeno-Kang (TSK) type Neuro-Fuzzy model tuned by a novel metaheuristic optimization algorithm called Hunting Search (HuS). The HuS algorithm is derived based on a model of group hunting of animals such as lions, wolves, and dolphins when looking for a prey. In this study, the structure and parameters of the fuzzy model are encoded into a particle. Thus, the optimal structure and parameters are achieved simultaneously. The proposed method was demonstrated through modeling and control problems, and the results have been compared with other optimization techniques. The comparisons indicate that the proposed method represents a powerful search approach and an effective optimization technique as it can extract the accurate TSK fuzzy model with an appropriate number of rules.

Two-scale homogenization to determine effective parameters of thin metallic-structured films

PubMed Central

Marigo, Jean-Jacques

2016-01-01

We present a homogenization method based on matched asymptotic expansion technique to derive effective transmission conditions of thin structured films. The method leads unambiguously to effective parameters of the interface which define jump conditions or boundary conditions at an equivalent zero thickness interface. The homogenized interface model is presented in the context of electromagnetic waves for metallic inclusions associated with Neumann or Dirichlet boundary conditions for transverse electric or transverse magnetic wave polarization. By comparison with full-wave simulations, the model is shown to be valid for thin interfaces up to thicknesses close to the wavelength. We also compare our effective conditions with the two-sided impedance conditions obtained in transmission line theory and to the so-called generalized sheet transition conditions. PMID:27616916

Structure of thermal pair clouds around gamma-ray-emitting black holes

NASA Technical Reports Server (NTRS)

Liang, Edison P.

1991-01-01

Using certain simplifying assumptions, the general structure of a quasi-spherical thermal pair-balanced cloud surrounding an accreting black hole is derived from first principles. Pair-dominated hot solutions exist only for a restricted range of the viscosity parameter. These results are applied as examples to the 1979 HEAO 3 gamma-ray data of Cygnus X-1 and the Galactic center. Values are obtained for the viscosity parameter lying in the range of about 0.1-0.01. Since the lack of synchrotron soft photons requires the magnetic field to be typically less than 1 percent of the equipartition value, a magnetic field cannot be the main contributor to the viscous stress of the inner accretion flow, at least during the high gamma-ray states.

Potential formulation of sleep dynamics

NASA Astrophysics Data System (ADS)

Phillips, A. J. K.; Robinson, P. A.

2009-02-01

A physiologically based model of the mechanisms that control the human sleep-wake cycle is formulated in terms of an equivalent nonconservative mechanical potential. The potential is analytically simplified and reduced to a quartic two-well potential, matching the bifurcation structure of the original model. This yields a dynamics-based model that is analytically simpler and has fewer parameters than the original model, allowing easier fitting to experimental data. This model is first demonstrated to semiquantitatively match the dynamics of the physiologically based model from which it is derived, and is then fitted directly to a set of experimentally derived criteria. These criteria place rigorous constraints on the parameter values, and within these constraints the model is shown to reproduce normal sleep-wake dynamics and recovery from sleep deprivation. Furthermore, this approach enables insights into the dynamics by direct analogies to phenomena in well studied mechanical systems. These include the relation between friction in the mechanical system and the timecourse of neurotransmitter action, and the possible relation between stochastic resonance and napping behavior. The model derived here also serves as a platform for future investigations of sleep-wake phenomena from a dynamical perspective.

T-duality and α'-corrections

NASA Astrophysics Data System (ADS)

Marqués, Diego; Nuñez, Carmen A.

2015-10-01

We construct an O( d, d) invariant universal formulation of the first-order α'-corrections of the string effective actions involving the dilaton, metric and two-form fields. Two free parameters interpolate between four-derivative terms that are even and odd with respect to a Z 2-parity transformation that changes the sign of the two-form field. The Z 2-symmetric model reproduces the closed bosonic string, and the heterotic string effective action is obtained through a Z 2-parity-breaking choice of parameters. The theory is an extension of the generalized frame formulation of Double Field Theory, in which the gauge transformations are deformed by a first-order generalized Green-Schwarz transformation. This deformation defines a duality covariant gauge principle that requires and fixes the four-derivative terms. We discuss the O( d, d) structure of the theory and the (non-)covariance of the required field redefinitions.

Dynamic modeling, property investigation, and adaptive controller design of serial robotic manipulators modeled with structural compliance

NASA Technical Reports Server (NTRS)

Tesar, Delbert; Tosunoglu, Sabri; Lin, Shyng-Her

1990-01-01

Research results on general serial robotic manipulators modeled with structural compliances are presented. Two compliant manipulator modeling approaches, distributed and lumped parameter models, are used in this study. System dynamic equations for both compliant models are derived by using the first and second order influence coefficients. Also, the properties of compliant manipulator system dynamics are investigated. One of the properties, which is defined as inaccessibility of vibratory modes, is shown to display a distinct character associated with compliant manipulators. This property indicates the impact of robot geometry on the control of structural oscillations. Example studies are provided to illustrate the physical interpretation of inaccessibility of vibratory modes. Two types of controllers are designed for compliant manipulators modeled by either lumped or distributed parameter techniques. In order to maintain the generality of the results, neither linearization is introduced. Example simulations are given to demonstrate the controller performance. The second type controller is also built for general serial robot arms and is adaptive in nature which can estimate uncertain payload parameters on-line and simultaneously maintain trajectory tracking properties. The relation between manipulator motion tracking capability and convergence of parameter estimation properties is discussed through example case studies. The effect of control input update delays on adaptive controller performance is also studied.

Mushroom Tyrosinase: A Model System to Combine Experimental Investigation of Enzyme-Catalyzed Reactions, Data Handling Using R, and Enzyme-Inhibitor Structural Studies

ERIC Educational Resources Information Center

Nairn, Robert; Cresswell, Will; Nairn, Jacqueline

2015-01-01

The activity of mushroom tyrosinase can be measured by monitoring the conversion of phenolic compounds into quinone derivatives using spectrophotometry. This article describes a series of experiments which characterize the functional properties of tyrosinase, the analysis of the resulting data using R to determine the kinetic parameters, and the…

Updating the limit efficiency of silicon solar cells

NASA Technical Reports Server (NTRS)

Wolf, M.

1979-01-01

Evaluation of the limit efficiency based on the simplest, most basic mathematical method that is appropriate for the conditions imposed by the cell model is discussed. The methodology, the solar cell structure, and the selection of the material parameters used in the evaluation are described. The results are discussed including a set of design goals derived from the limit efficiency.

Aeroservoelastic Uncertainty Model Identification from Flight Data

NASA Technical Reports Server (NTRS)

Brenner, Martin J.

2001-01-01

Uncertainty modeling is a critical element in the estimation of robust stability margins for stability boundary prediction and robust flight control system development. There has been a serious deficiency to date in aeroservoelastic data analysis with attention to uncertainty modeling. Uncertainty can be estimated from flight data using both parametric and nonparametric identification techniques. The model validation problem addressed in this paper is to identify aeroservoelastic models with associated uncertainty structures from a limited amount of controlled excitation inputs over an extensive flight envelope. The challenge to this problem is to update analytical models from flight data estimates while also deriving non-conservative uncertainty descriptions consistent with the flight data. Multisine control surface command inputs and control system feedbacks are used as signals in a wavelet-based modal parameter estimation procedure for model updates. Transfer function estimates are incorporated in a robust minimax estimation scheme to get input-output parameters and error bounds consistent with the data and model structure. Uncertainty estimates derived from the data in this manner provide an appropriate and relevant representation for model development and robust stability analysis. This model-plus-uncertainty identification procedure is applied to aeroservoelastic flight data from the NASA Dryden Flight Research Center F-18 Systems Research Aircraft.

Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study.

PubMed

Arshad, Muhammad Nadeem; Bibi, Aisha; Mahmood, Tariq; Asiri, Abdullah M; Ayub, Khurshid

2015-04-03

We report here a comparative theoretical and experimental study of four triazine-based hydrazone derivatives. The hydrazones are synthesized by a three step process from commercially available benzil and thiosemicarbazide. The structures of all compounds were determined by using the UV-Vis., FT-IR, NMR (1H and 13C) spectroscopic techniques and finally confirmed unequivocally by single crystal X-ray diffraction analysis. Experimental geometric parameters and spectroscopic properties of the triazine based hydrazones are compared with those obtained from density functional theory (DFT) studies. The model developed here comprises of geometry optimization at B3LYP/6-31G (d, p) level of DFT. Optimized geometric parameters of all four compounds showed excellent correlations with the results obtained from X-ray diffraction studies. The vibrational spectra show nice correlations with the experimental IR spectra. Moreover, the simulated absorption spectra also agree well with experimental results (within 10-20 nm). The molecular electrostatic potential (MEP) mapped over the entire stabilized geometries of the compounds indicated their chemical reactivates. Furthermore, frontier molecular orbital (electronic properties) and first hyperpolarizability (nonlinear optical response) were also computed at the B3LYP/6-31G (d, p) level of theory.

Multimedia Classifier

NASA Astrophysics Data System (ADS)

Costache, G. N.; Gavat, I.

2004-09-01

Along with the aggressive growing of the amount of digital data available (text, audio samples, digital photos and digital movies joined all in the multimedia domain) the need for classification, recognition and retrieval of this kind of data became very important. In this paper will be presented a system structure to handle multimedia data based on a recognition perspective. The main processing steps realized for the interesting multimedia objects are: first, the parameterization, by analysis, in order to obtain a description based on features, forming the parameter vector; second, a classification, generally with a hierarchical structure to make the necessary decisions. For audio signals, both speech and music, the derived perceptual features are the melcepstral (MFCC) and the perceptual linear predictive (PLP) coefficients. For images, the derived features are the geometric parameters of the speaker mouth. The hierarchical classifier consists generally in a clustering stage, based on the Kohonnen Self-Organizing Maps (SOM) and a final stage, based on a powerful classification algorithm called Support Vector Machines (SVM). The system, in specific variants, is applied with good results in two tasks: the first, is a bimodal speech recognition which uses features obtained from speech signal fused to features obtained from speaker's image and the second is a music retrieval from large music database.

Binding of ring-substituted indole-3-acetic acids to human serum albumin.

PubMed

Soskić, Milan; Magnus, Volker

2007-07-01

The plant hormone, indole-3-acetic acid (IAA), and its ring-substituted derivatives have recently attracted attention as promising pro-drugs in cancer therapy. Here we present relative binding constants to human serum albumin for IAA and 34 of its derivatives, as obtained using the immobilized protein bound to a support suitable for high-performance liquid chromatography. We also report their octanol-water partition coefficients (logK(ow)) computed from retention data on a C(18) coated silica gel column. A four-parameter QSPR (quantitative structure-property relationships) model, based on physico-chemical properties, is put forward, which accounts for more than 96% of the variations in the binding affinities of these compounds. The model confirms the importance of lipophilicity as a global parameter governing interaction with serum albumin, but also assigns significant roles to parameters specifically related to the molecular topology of ring-substituted IAAs. Bulky substituents at ring-position 6 increase affinity, those at position 2 obstruct binding, while no steric effects were noted at other ring-positions. Electron-withdrawing substituents at position 5 enhance binding, but have no obvious effect at other ring positions.

Geometrical and Kinematic Parameters of the Jet of the Blazar S5 0716+71 in a Helical-Jet Model

NASA Astrophysics Data System (ADS)

Butuzova, M. S.

2018-02-01

Periodic variations of the position angle of the inner jet of the blazar S5 0716+71 suggest a helical structure for the jet. The geometrical parameters of a model helical jet are determined. It is shown that, when the trajectories of the jet components are non-ballistic, the angle between their velocity vectors and the line of sight lies in a broader interval than is the case for ballistic motions of the components, in agreement with available estimates. The contradictory results for the apparent speeds of components in the inner and outer jet at epochs 2004 and 2008-2010 can be explained in such a model. The ratio of the apparent speeds in the inner and outer jet are used to derive a lower limit for the physical speed of the components ( β > 0.999) and to determine the pitch angle of the helical jet ( p = 5.5°). The derived parameters can give rise to the conditions required to observe high speeds (right to 37 c) for individual jet components.

Superconducting cosmic strings as sources of cosmological fast radio bursts

NASA Astrophysics Data System (ADS)

Ye, Jiani; Wang, Kai; Cai, Yi-Fu

2017-11-01

In this paper we calculate the radio burst signals from three kinds of structures of superconducting cosmic strings. By taking into account the observational factors including scattering and relativistic effects, we derive the event rate of radio bursts as a function of redshift with the theoretical parameters Gμ and I of superconducting strings. Our analyses show that cusps and kinks may have noticeable contributions to the event rate and in most cases cusps would dominate the contribution, while the kink-kink collisions tend to have secondary effects. By fitting theoretical predictions with the normalized data of fast radio bursts, we for the first time constrain the parameter space of superconducting strings and report that the parameter space of Gμ ˜ [10^{-14}, 10^{-12}] and I ˜ [10^{-1}, 102] GeV fit the observation well although the statistic significance is low due to the lack of observational data. Moreover, we derive two types of best fittings, with one being dominated by cusps with a redshift z = 1.3, and the other dominated by kinks at the range of the maximal event rate.

The electronic structures of AlN and InN wurtzite nanowires

NASA Astrophysics Data System (ADS)

Xiong, Wen; Li, Dong-Xiao

2017-07-01

We derive the relations between the analogous seven Luttinger-Kohn parameters and six Rashba-Sheka-Pikus parameters for wurtzite semiconductors, which can be used to investigate the electronic structures of some wurtzite semiconductors such as AlN and InN materials, including their low-dimensional structures. As an example, the electronic structures of AlN and InN nanowires are calculated by using the derived relations and six-band effective-mass k · p theory. Interestingly, it is found that the ground hole state of AlN nanowires is always a pure S state whether the radius R is small (1 nm) or large (6 nm), and the ground hole state only contains | Z 〉 Bloch orbital component. Therefore, AlN nanowires is the ideal low-dimensional material for the production of purely linearly polarized π light, unlike ZnO nanowires, which emits plane-polarized σ light. However, the ground hole state of InN nanowires can be tuned from a pure S state to a mixed P state when the radius R is larger than 2.6 nm, which will make the polarized properties of the lowest optical transition changes from linearly polarized π light to plane-polarized σ light. Meanwhile, the valence band structures of InN nanowires will present strong band-crossings when the radius R increases to 6 nm, and through the detail analysis of possible transitions of InN nanowires at the Γ point, we find some of the neighbor optical transitions are almost degenerate, because the spin-orbit splitting energy of InN material is only 0.001 eV. Therefore, it is concluded that the electronic structures and optical properties of InN nanowires present great differences with that of AlN nanowires.

QSAR Study of p56lck Protein Tyrosine Kinase Inhibitory Activity of Flavonoid Derivatives Using MLR and GA-PLS

PubMed Central

Fassihi, Afshin; Sabet, Razieh

2008-01-01

Quantitative relationships between molecular structure and p56lck protein tyrosine kinase inhibitory activity of 50 flavonoid derivatives are discovered by MLR and GA-PLS methods. Different QSAR models revealed that substituent electronic descriptors (SED) parameters have significant impact on protein tyrosine kinase inhibitory activity of the compounds. Between the two statistical methods employed, GA-PLS gave superior results. The resultant GA-PLS model had a high statistical quality (R2 = 0.74 and Q2 = 0.61) for predicting the activity of the inhibitors. The models proposed in the present work are more useful in describing QSAR of flavonoid derivatives as p56lck protein tyrosine kinase inhibitors than those provided previously. PMID:19325836

First- and Second-Order Sensitivity Analysis of a P-Version Finite Element Equation Via Automatic Differentiation

NASA Technical Reports Server (NTRS)

Hou, Gene

1998-01-01

Sensitivity analysis is a technique for determining derivatives of system responses with respect to design parameters. Among many methods available for sensitivity analysis, automatic differentiation has been proven through many applications in fluid dynamics and structural mechanics to be an accurate and easy method for obtaining derivatives. Nevertheless, the method can be computational expensive and can require a high memory space. This project will apply an automatic differentiation tool, ADIFOR, to a p-version finite element code to obtain first- and second- order then-nal derivatives, respectively. The focus of the study is on the implementation process and the performance of the ADIFOR-enhanced codes for sensitivity analysis in terms of memory requirement, computational efficiency, and accuracy.

Structure-Thermodynamics-Antioxidant Activity Relationships of Selected Natural Phenolic Acids and Derivatives: An Experimental and Theoretical Evaluation

PubMed Central

Zheng, Jie; Liang, Guizhao

2015-01-01

Phenolic acids and derivatives have potential biological functions, however, little is known about the structure-activity relationships and the underlying action mechanisms of these phenolic acids to date. Herein we investigate the structure-thermodynamics-antioxidant relationships of 20 natural phenolic acids and derivatives using DPPH• scavenging assay, density functional theory calculations at the B3LYP/6-311++G(d,p) levels of theory, and quantitative structure-activity relationship (QSAR) modeling. Three main working mechanisms (HAT, SETPT and SPLET) are explored in four micro-environments (gas-phase, benzene, water and ethanol). Computed thermodynamics parameters (BDE, IP, PDE, PA and ETE) are compared with the experimental radical scavenging activities against DPPH•. Available theoretical and experimental investigations have demonstrated that the extended delocalization and intra-molecular hydrogen bonds are the two main contributions to the stability of the radicals. The C = O or C = C in COOH, COOR, C = CCOOH and C = CCOOR groups, and orthodiphenolic functionalities are shown to favorably stabilize the specific radical species to enhance the radical scavenging activities, while the presence of the single OH in the ortho position of the COOH group disfavors the activities. HAT is the thermodynamically preferred mechanism in the gas phase and benzene, whereas SPLET in water and ethanol. Furthermore, our QSAR models robustly represent the structure-activity relationships of these explored compounds in polar media. PMID:25803685

Structure-thermodynamics-antioxidant activity relationships of selected natural phenolic acids and derivatives: an experimental and theoretical evaluation.

PubMed

Chen, Yuzhen; Xiao, Huizhi; Zheng, Jie; Liang, Guizhao

2015-01-01

Phenolic acids and derivatives have potential biological functions, however, little is known about the structure-activity relationships and the underlying action mechanisms of these phenolic acids to date. Herein we investigate the structure-thermodynamics-antioxidant relationships of 20 natural phenolic acids and derivatives using DPPH• scavenging assay, density functional theory calculations at the B3LYP/6-311++G(d,p) levels of theory, and quantitative structure-activity relationship (QSAR) modeling. Three main working mechanisms (HAT, SETPT and SPLET) are explored in four micro-environments (gas-phase, benzene, water and ethanol). Computed thermodynamics parameters (BDE, IP, PDE, PA and ETE) are compared with the experimental radical scavenging activities against DPPH•. Available theoretical and experimental investigations have demonstrated that the extended delocalization and intra-molecular hydrogen bonds are the two main contributions to the stability of the radicals. The C = O or C = C in COOH, COOR, C = CCOOH and C = CCOOR groups, and orthodiphenolic functionalities are shown to favorably stabilize the specific radical species to enhance the radical scavenging activities, while the presence of the single OH in the ortho position of the COOH group disfavors the activities. HAT is the thermodynamically preferred mechanism in the gas phase and benzene, whereas SPLET in water and ethanol. Furthermore, our QSAR models robustly represent the structure-activity relationships of these explored compounds in polar media.

H/C atomic ratio as a smart linkage between pyrolytic temperatures, aromatic clusters and sorption properties of biochars derived from diverse precursory materials

PubMed Central

Xiao, Xin; Chen, Zaiming; Chen, Baoliang

2016-01-01

Biochar is increasingly gaining attention due to multifunctional roles in soil amelioration, pollution mitigation and carbon sequestration. It is a significant challenge to compare the reported results from world-wide labs regarding the structure and sorption of biochars derived from various precursors under different pyrolytic conditions due to a lack of a simple linkage. By combining the published works on various biochars, we established a quantitative relationship between H/C atomic ratio and pyrolytic temperature (T), aromatic structure, and sorption properties for naphthalene and phenanthrene. A reverse sigmoid shape between T and the H/C ratio was observed, which was independent of the precursors of biochars, including the ash contents. Linear correlations of Freundlich parameters (N, log Kf) and sorption amount (log Qe, log QA) with H/C ratios were found. A rectangle-like model was proposed to predict the aromatic cluster sizes of biochars from their H/C ratios, and then a good structure-sorption relationship was derived. These quantitative relationships indicate that the H/C atomic ratio is a universal linkage to predict pyrolytic temperatures, aromatic cluster sizes, and sorption characteristics. This study would guide the global study of biochars toward being comparable, and then the development of the structure-sorption relationships will benefit the structural design and environmental application of biochars. PMID:26940984

Assessing and Adapting LiDAR-Derived Pit-Free Canopy Height Model Algorithm for Sites with Varying Vegetation Structure

NASA Astrophysics Data System (ADS)

Scholl, V.; Hulslander, D.; Goulden, T.; Wasser, L. A.

2015-12-01

Spatial and temporal monitoring of vegetation structure is important to the ecological community. Airborne Light Detection and Ranging (LiDAR) systems are used to efficiently survey large forested areas. From LiDAR data, three-dimensional models of forests called canopy height models (CHMs) are generated and used to estimate tree height. A common problem associated with CHMs is data pits, where LiDAR pulses penetrate the top of the canopy, leading to an underestimation of vegetation height. The National Ecological Observatory Network (NEON) currently implements an algorithm to reduce data pit frequency, which requires two height threshold parameters, increment size and range ceiling. CHMs are produced at a series of height increments up to a height range ceiling and combined to produce a CHM with reduced pits (referred to as a "pit-free" CHM). The current implementation uses static values for the height increment and ceiling (5 and 15 meters, respectively). To facilitate the generation of accurate pit-free CHMs across diverse NEON sites with varying vegetation structure, the impacts of adjusting the height threshold parameters were investigated through development of an algorithm which dynamically selects the height increment and ceiling. A series of pit-free CHMs were generated using three height range ceilings and four height increment values for three ecologically different sites. Height threshold parameters were found to change CHM-derived tree heights up to 36% compared to original CHMs. The extent of the parameters' influence on modelled tree heights was greater than expected, which will be considered during future CHM data product development at NEON. (A) Aerial image of Harvard National Forest, (B) standard CHM containing pits, appearing as black speckles, (C) a pit-free CHM created with the static algorithm implementation, and (D) a pit-free CHM created through varying the height threshold ceiling up to 82 m and the increment to 1 m.

Measuring the X-shaped structures in edge-on galaxies

NASA Astrophysics Data System (ADS)

Savchenko, S. S.; Sotnikova, N. Ya.; Mosenkov, A. V.; Reshetnikov, V. P.; Bizyaev, D. V.

2017-11-01

We present a detailed photometric study of a sample of 22 edge-on galaxies with clearly visible X-shaped structures. We propose a novel method to derive geometrical parameters of these features, along with the parameters of their host galaxies based on the multi-component photometric decomposition of galactic images. To include the X-shaped structure into our photometric model, we use the imfit package, in which we implement a new component describing the X-shaped structure. This method is applied for a sample of galaxies with available Sloan Digital Sky Survey and Spitzer IRAC 3.6 μm observations. In order to explain our results, we perform realistic N-body simulations of a Milky Way-type galaxy and compare the observed and the model X-shaped structures. Our main conclusions are as follows: (1) galaxies with strong X-shaped structures reside in approximately the same local environments as field galaxies; (2) the characteristic size of the X-shaped structures is about 2/3 of the bar size; (3) there is a correlation between the X-shaped structure size and its observed flatness: the larger structures are more flattened; (4) our N-body simulations qualitatively confirm the observational results and support the bar-driven scenario for the X-shaped structure formation.

Characterization of Omega-WINGS galaxy clusters. I. Stellar light and mass profiles

NASA Astrophysics Data System (ADS)

Cariddi, S.; D'Onofrio, M.; Fasano, G.; Poggianti, B. M.; Moretti, A.; Gullieuszik, M.; Bettoni, D.; Sciarratta, M.

2018-02-01

Context. Galaxy clusters are the largest virialized structures in the observable Universe. Knowledge of their properties provides many useful astrophysical and cosmological information. Aims: Our aim is to derive the luminosity and stellar mass profiles of the nearby galaxy clusters of the Omega-WINGS survey and to study the main scaling relations valid for such systems. Methods: We merged data from the WINGS and Omega-WINGS databases, sorted the sources according to the distance from the brightest cluster galaxy (BCG), and calculated the integrated luminosity profiles in the B and V bands, taking into account extinction, photometric and spatial completeness, K correction, and background contribution. Then, by exploiting the spectroscopic sample we derived the stellar mass profiles of the clusters. Results: We obtained the luminosity profiles of 46 galaxy clusters, reaching r200 in 30 cases, and the stellar mass profiles of 42 of our objects. We successfully fitted all the integrated luminosity growth profiles with one or two embedded Sérsic components, deriving the main clusters parameters. Finally, we checked the main scaling relation among the clusters parameters in comparison with those obtained for a selected sample of early-type galaxies (ETGs) of the same clusters. Conclusions: We found that the nearby galaxy clusters are non-homologous structures such as ETGs and exhibit a color-magnitude (CM) red-sequence relation very similar to that observed for galaxies in clusters. These properties are not expected in the current cluster formation scenarios. In particular the existence of a CM relation for clusters, shown here for the first time, suggests that the baryonic structures grow and evolve in a similar way at all scales.

Study of exoplanets host stars with VEGA/CHARA

NASA Astrophysics Data System (ADS)

Ligi, R.; Mourard, D.; Lagrange, Anne-Marie; Perraut, Karine; Tallon-Bosc, I.

2012-07-01

In the framework of the understanding of extrasolar systems, the study of host stars is a fundamental point. We need to understand the link between them and the presence of companions, i.e. what makes a star becoming a host star. In this perspective, we used the instrument called VEGA, situated at Mount Wilson (California) on the CHARA array to perform optical interferometric measurements. Interferometry at visible wavelengths allows reaching very high spatial frequencies well adapted for very small (less than 1 millisecond of arc) angular diameters. Therefore, we can access limb darkening measurements which is one of the very few directly measurable constraints on the structure of the atmosphere of a star. From this we can derive stars fundamental parameters. A precise measurement within spectral lines is also a very powerful tool to study the temperature and density structure of the atmosphere of distant stars. Besides, the detection of exoplanets is also related to this method. Combined with the radial velocity method and the transit method, one can study the atmosphere of exoplanets and learn more about their internal structure. We started a large program of observations made of 40 stars hosting exoplanets and observable by VEGA/CHARA. We will measure their limb darkened diameters and derive their parameters. We also aim at better understanding stellar noise sources like spots, and study surface brightness relationships.

Development of dissipative elastic metamaterials based on the layered cantilever-in-mass structure for attenuating the broad spectrum vibrations

NASA Astrophysics Data System (ADS)

Wang, Jun; Zhou, Xiaoqin; Wang, Rongqi; Lin, Jieqiong

2018-05-01

In this paper, the layered cantilever-in-mass structures (LCIMs) will be theoretically investigated to reveal the effects of the layered structures on band gaps, which have great potential to bring in many useful material properties without much increasing the manufacturing difficulty by stacking the damped layers or other different component layers. Firstly, the negative effective mass model of LCIMs is derived based on the mass-in-mass model, which is applied to analyze the effective parameters of band gaps in terms of the geometrical features and material properties, the analytical results indicate the negative effective masses of LCIMs depend highly on the material parameter and thicknesses of each constituent layers. Then the LCIMs consist of the same thickness layers are further researched, which has found that their resonance frequency are independent on the layer thickness, and the numeric values of resonance frequencies are between the maximum and minimum local resonance frequency of their constituent layers. To validate the above analytical model, the three-dimensional model and the two-dimensional shell model of LCIMs are constructed in COMSOL Multiphysics. The obtained results show well agreement with the derived model in both the three-dimensional model and shell model. Finally, the dissipative LCIMs modeled by stacking the damped layers and metal layers are studied and discussed.

Enhancement of output power in a two-section periodical circular waveguide structure using magnetized plasma and a relativistic electron beam

NASA Astrophysics Data System (ADS)

Hasanbeigi, A.; Ashrafi, A.; Mehdian, H.

2018-02-01

In the present paper, the excitation of electromagnetic wave by relativistic electron beam, as a radiation source, in a two-section periodical plasma waveguide is investigated. The dispersion relation of TM wave is derived and then solved numerically. Next, the effect of plasma, as an extra controlling parameter, on this radiation source is investigated. Results show that the presence of magnetized plasma can lead to significant increase in output power and it can be an extra parameter for tuning the frequency by varying the plasma density.

Influence of thermodynamic parameter in Lanosterol 14alpha-demethylase inhibitory activity as antifungal agents: a QSAR approach.

PubMed

Vasanthanathan, Poongavanam; Lakshmi, Manickavasagam; Arockia Babu, Marianesan; Kaskhedikar, Sathish Gopalrao

2006-06-01

A quantitative structure activity relationship, Hansch approach was applied on twenty compounds of chromene derivatives as Lanosterol 14alpha-demethylase inhibitory activity against eight fungal organisms. Various physicochemical descriptors and reported minimum inhibitory concentration values of different fungal organisms were used as independent variables and dependent variable respectively. The best models for eight different fungal organisms were first validated by leave-one-out cross validation procedure. It was revealed that thermodynamic parameters were found to have overall significant correlationship with anti fungal activity and these studies provide an insight to design new molecules.

Structural investigations of human hairs by spectrally resolved ellipsometry

NASA Astrophysics Data System (ADS)

Chan, Danny; Schulz, Benjamin; Rübhausen, Michael; Wessel, Sonya; Wepf, Roger

2006-01-01

Human hair is a biological layered system composed of two major layers, the cortex and the cuticle. We show spectrally resolved ellipsometry measurements of the ellipsometric parameters Ψ and Δ of single human hairs. The spectra reflect the layered nature of hair and the optical anisotropy of the hair's structure. In addition, measurements on strands of human hair show a high reproducibility of the ellipsometric parameters for different hair fiber bundles from the same person. Based on the measurements, we describe a dielectric model of hair that explains the spectra in terms of the dielectric properties of the major parts of hair and their associated layer thicknesses. In addition, surface roughness effects modeled by a roughness layer with a complex refractive index given by an effective medium approach can be seen to have a significant effect on the measurements. We derive values for the parameters of the cuticle surface roughness layer of the thickness dACu=273 to 360 nm and the air inclusion fA=0.6 to 5.7%.

Broadband unidirectional invisibility for airborne sound

NASA Astrophysics Data System (ADS)

Kan, Weiwei; Guo, Mengping; Shen, Zhonghua

2018-05-01

We present a metafluid-based broadband cloak capable of guiding acoustic waves around obstacles along given directions while maintaining the wavefront undisturbed. The required parameter distribution of the proposed cloak is derived by coordinate transformation and practically implemented by employing the acoustic metafluid formed with periodically arranged slabs in acoustic chambers. The method for independently modulating the effective mass density and bulk modulus of the metafluid is developed by tuning the geometry parameters and the temperature of the acoustic chamber in a specific process. By virtue of this free-modulated method, the range of realizable effective parameters is substantially broadened, and the acoustic impedance of the anisotropic structures can be well matched to the background. The performance of the designed structure is quantitatively evaluated in the frequency range of 3-4 kHz by the averaged invisibility factor. The results show that the proposed cloak is effective in manipulating the acoustic field along the given direction and suppressing the wave scattering from the hidden object.

Scaling Estimates of Vegetation Structure in Amazonian Tropical Forests Using Multi-Angle MODIS Observations

NASA Technical Reports Server (NTRS)

Mendes De Moura, Yhasmin; Hilker, Thomas; Goncalves, Fabio Guimaraes; Galvao, Lenio Soares; Roberto dos Santos, Joao; Lyapustin, Alexei; Maeda, Eduardo Eiji; de Jesus Silva, Camila Valeria

2016-01-01

Detailed knowledge of vegetation structure is required for accurate modelling of terrestrial ecosystems, but direct measurements of the three dimensional distribution of canopy elements, for instance from LiDAR, are not widely available. We investigate the potential for modelling vegetation roughness, a key parameter for climatological models, from directional scattering of visible and near-infrared (NIR) reflectance acquired from NASA's Moderate Resolution Imaging Spectroradiometer (MODIS). We compare our estimates across different tropical forest types to independent measures obtained from: (1) airborne laser scanning (ALS), (2) spaceborne Geoscience Laser Altimeter System (GLAS)/ICESat, and (3) the spaceborne SeaWinds/QSCAT. Our results showed linear correlation between MODIS-derived anisotropy to ALS-derived entropy (r(exp 2)= 0.54, RMSE= 0.11), even in high biomass regions. Significant relationships were also obtained between MODIS-derived anisotropy and GLAS-derived entropy(0.52 less than or equal to r(exp 2) less than or equal to 0.61; p less than 0.05), with similar slopes and offsets found throughout the season, and RMSE between 0.26 and 0.30 (units of entropy). The relationships between the MODIS-derived anisotropy and backscattering measurements (sigma(sup 0)) from SeaWinds/QuikSCAT presented an r(exp 2) of 0.59 and a RMSE of 0.11. We conclude that multi-angular MODIS observations are suitable to extrapolate measures of canopy entropy across different forest types, providing additional estimates of vegetation structure in the Amazon.

Activation and thermodynamic parameter study of the heteronuclear C=O···H-N hydrogen bonding of diphenylurethane isomeric structures by FT-IR spectroscopy using the regularized inversion of an eigenvalue problem.

PubMed

Spegazzini, Nicolas; Siesler, Heinz W; Ozaki, Yukihiro

2012-08-02

The doublet of the ν(C=O) carbonyl band in isomeric urethane systems has been extensively discussed in qualitative terms on the basis of FT-IR spectroscopy of the macromolecular structures. Recently, a reaction extent model was proposed as an inverse kinetic problem for the synthesis of diphenylurethane for which hydrogen-bonded and non-hydrogen-bonded C=O functionalities were identified. In this article, the heteronuclear C=O···H-N hydrogen bonding in the isomeric structure of diphenylurethane synthesized from phenylisocyanate and phenol was investigated via FT-IR spectroscopy, using a methodology of regularization for the inverse reaction extent model through an eigenvalue problem. The kinetic and thermodynamic parameters of this system were derived directly from the spectroscopic data. The activation and thermodynamic parameters of the isomeric structures of diphenylurethane linked through a hydrogen bonding equilibrium were studied. The study determined the enthalpy (ΔH = 15.25 kJ/mol), entropy (TΔS = 14.61 kJ/mol), and free energy (ΔG = 0.6 kJ/mol) of heteronuclear C=O···H-N hydrogen bonding by FT-IR spectroscopy through direct calculation from the differences in the kinetic parameters (δΔ(‡)H, -TδΔ(‡)S, and δΔ(‡)G) at equilibrium in the chemical reaction system. The parameters obtained in this study may contribute toward a better understanding of the properties of, and interactions in, supramolecular systems, such as the switching behavior of hydrogen bonding.

A novel molecular dynamics approach to evaluate the effect of phosphorylation on multimeric protein interface: the αB-Crystallin case study.

PubMed

Chiappori, Federica; Mattiazzi, Luca; Milanesi, Luciano; Merelli, Ivan

2016-03-02

Phosphorylation is one of the most important post-translational modifications (PTM) employed by cells to regulate several cellular processes. Studying the effects of phosphorylations on protein structures allows to investigate the modulation mechanisms of several proteins including chaperones, like the small HSPs, which display different multimeric structures according to the phosphorylation of a few serine residues. In this context, the proposed study is aimed at finding a method to correlate different PTM patterns (in particular phosphorylations at the monomers interface of multimeric complexes) with the dynamic behaviour of the complex, using physicochemical parameters derived from molecular dynamics simulations in the timescale of nanoseconds. We have developed a methodology relying on computing nine physicochemical parameters, derived from the analysis of short MD simulations, and combined with N identifiers that characterize the PTMs of the analysed protein. The nine general parameters were validated on three proteins, with known post-translational modified conformation and unmodified conformation. Then, we applied this approach to the case study of αB-Crystallin, a chaperone which multimeric state (up to 40 units) is supposed to be controlled by phosphorylation of Ser45 and Ser59. Phosphorylation of serines at the dimer interface induces the release of hexamers, the active state of αB-Crystallin. 30 ns of MD simulation were obtained for each possible combination of dimer phosphorylation state and average values of structural, dynamic, energetic and functional features were calculated on the equilibrated portion of the trajectories. Principal Component Analysis was applied to the parameters and the first five Principal Components, which summed up to 84 % of the total variance, were finally considered. The validation of this approach on multimeric proteins, which structures were known both modified and unmodified, allowed us to propose a new approach that can be used to predict the impact of PTM patterns in multi-modified proteins using data collected from short molecular dynamics simulations. Analysis on the αB-Crystallin case study clusters together all-P dimers with all-P hexamers and no-P dimer with no-P hexamer and results suggest a great influence of Ser59 phosphorylation on chain B.

Structural, Electronic and Elastic Properties of Heavy Fermion YbTM2 (TM= Ir and Pt) Laves Phase Compounds

NASA Astrophysics Data System (ADS)

Pawar, H.; Shugani, M.; Aynyas, M.; Sanyal, S. P.

2018-02-01

The structural, electronic and elastic properties of YbTM2 (TM = Ir and Pt) Laves phase intermetallic compounds which crystallize in cubic (MgCu2-type) structure, have been investigated using ab-initio full potential linearized augmented plane wave (FP-LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B‧) are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for these compounds which obey the stability criteria for cubic system.

Energy flux and characteristic energy of an elemental auroral structure

NASA Technical Reports Server (NTRS)

Lanchester, B. S.; Palmer, J. R.; Rees, M. H.; Lummerzheim, D.; Kaila, K.; Turunen, T.

1994-01-01

Electron density profiles acquired with the EISCAT radar at 0.2 s time resolution, together with TV images and photometric intensities, were used to study the characteristics of thin (less than 1 km) auroral arc structures that drifted through the field of view of the instruments. It is demonstrated that both high time and space resolution are essential for deriving the input parameters of the electron flux responsible for the elemental auroral structures. One such structure required a 400 mW/sq m (erg/sq cm s) downward energy flux carried by an 8 keV monochromatic electron flux equivalent to a current density of 50 micro Angstrom/sq m.

A Model-Data Fusion Approach for Constraining Modeled GPP at Global Scales Using GOME2 SIF Data

NASA Astrophysics Data System (ADS)

MacBean, N.; Maignan, F.; Lewis, P.; Guanter, L.; Koehler, P.; Bacour, C.; Peylin, P.; Gomez-Dans, J.; Disney, M.; Chevallier, F.

2015-12-01

Predicting the fate of the ecosystem carbon, C, stocks and their sensitivity to climate change relies heavily on our ability to accurately model the gross carbon fluxes, i.e. photosynthesis and respiration. However, there are large differences in the Gross Primary Productivity (GPP) simulated by different land surface models (LSMs), not only in terms of mean value, but also in terms of phase and amplitude when compared to independent data-based estimates. This strongly limits our ability to provide accurate predictions of carbon-climate feedbacks. One possible source of this uncertainty is from inaccurate parameter values resulting from incomplete model calibration. Solar Induced Fluorescence (SIF) has been shown to have a linear relationship with GPP at the typical spatio-temporal scales used in LSMs (Guanter et al., 2011). New satellite-derived SIF datasets have the potential to constrain LSM parameters related to C uptake at global scales due to their coverage. Here we use SIF data derived from the GOME2 instrument (Köhler et al., 2014) to optimize parameters related to photosynthesis and leaf phenology of the ORCHIDEE LSM, as well as the linear relationship between SIF and GPP. We use a multi-site approach that combines many model grid cells covering a wide spatial distribution within the same optimization (e.g. Kuppel et al., 2014). The parameters are constrained per Plant Functional type as the linear relationship described above varies depending on vegetation structural properties. The relative skill of the optimization is compared to a case where only satellite-derived vegetation index data are used to constrain the model, and to a case where both data streams are used. We evaluate the results using an independent data-driven estimate derived from FLUXNET data (Jung et al., 2011) and with a new atmospheric tracer, Carbonyl sulphide (OCS) following the approach of Launois et al. (ACPD, in review). We show that the optimization reduces the strong positive bias of the ORCHIDEE model and increases the correlation compared to independent estimates. Differences in spatial patterns and gradients between simulated GPP and observed SIF remain largely unchanged however, suggesting that the underlying representation of vegetation type and/or structure and functioning in the model requires further investigation.

Unsteady Aerodynamic Force Sensing from Strain Data

NASA Technical Reports Server (NTRS)

Pak, Chan-Gi

2017-01-01

A simple approach for computing unsteady aerodynamic forces from simulated measured strain data is proposed in this study. First, the deflection and slope of the structure are computed from the unsteady strain using the two-step approach. Velocities and accelerations of the structure are computed using the autoregressive moving average model, on-line parameter estimator, low-pass filter, and a least-squares curve fitting method together with analytical derivatives with respect to time. Finally, aerodynamic forces over the wing are computed using modal aerodynamic influence coefficient matrices, a rational function approximation, and a time-marching algorithm.

PLS-based quantitative structure-activity relationship for substituted benzamides of clebopride type. Application of experimental design in drug design.

PubMed

Norinder, U; Högberg, T

1992-04-01

The advantageous approach of using an experimentally designed training set as the basis for establishing a quantitative structure-activity relationship with good predictive capability is described. The training set was selected from a fractional factorial design scheme based on a principal component description of physico-chemical parameters of aromatic substituents. The derived model successfully predicts the activities of additional substituted benzamides of 6-methoxy-N-(4-piperidyl)salicylamide type. The major influence on activity of the 3-substituent is demonstrated.

The use of radar and visual observations to characterize the surface structure of the planet Mercury

NASA Technical Reports Server (NTRS)

Clark, P. E.; Kobrick, M.; Jurgens, R. F.

1985-01-01

An analysis is conducted of available topographic profiles and scattering parameters derived from earth-based S- and X-band radar observations of Mercury, in order to determine the nature and origin of regional surface variations and structures that are typical of the planet. Attention is given to the proposal that intercrater plains on Mercury formed from extensive volcanic flooding during bombardment, so that most craters were formed on a partially molten surface and were thus obliterated, together with previously formed tectonic features.

Structural and functional screening in human induced-pluripotent stem cell-derived cardiomyocytes accurately identifies cardiotoxicity of multiple drug types

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doherty, Kimberly R., E-mail: kimberly.doherty@quintiles.com; Talbert, Dominique R.; Trusk, Patricia B.

Safety pharmacology studies that evaluate new drug entities for potential cardiac liability remain a critical component of drug development. Current studies have shown that in vitro tests utilizing human induced pluripotent stem cell-derived cardiomyocytes (hiPS-CM) may be beneficial for preclinical risk evaluation. We recently demonstrated that an in vitro multi-parameter test panel assessing overall cardiac health and function could accurately reflect the associated clinical cardiotoxicity of 4 FDA-approved targeted oncology agents using hiPS-CM. The present studies expand upon this initial observation to assess whether this in vitro screen could detect cardiotoxicity across multiple drug classes with known clinical cardiac risks.more » Thus, 24 drugs were examined for their effect on both structural (viability, reactive oxygen species generation, lipid formation, troponin secretion) and functional (beating activity) endpoints in hiPS-CM. Using this screen, the cardiac-safe drugs showed no effects on any of the tests in our panel. However, 16 of 18 compounds with known clinical cardiac risk showed drug-induced changes in hiPS-CM by at least one method. Moreover, when taking into account the Cmax values, these 16 compounds could be further classified depending on whether the effects were structural, functional, or both. Overall, the most sensitive test assessed cardiac beating using the xCELLigence platform (88.9%) while the structural endpoints provided additional insight into the mechanism of cardiotoxicity for several drugs. These studies show that a multi-parameter approach examining both cardiac cell health and function in hiPS-CM provides a comprehensive and robust assessment that can aid in the determination of potential cardiac liability. - Highlights: • 24 drugs were tested for cardiac liability using an in vitro multi-parameter screen. • Changes in beating activity were the most sensitive in predicting cardiac risk. • Structural effects add in-depth insight towards mechanism of cardiac toxicity. • Testing functional and structural endpoints enhances early cardiac risk assessment.« less

Nonlinear optical studies and structure-activity relationship of chalcone derivatives with in silico insights

NASA Astrophysics Data System (ADS)

Kar, Swayamsiddha; Adithya, K. S.; Shankar, Pruthvik; Jagadeesh Babu, N.; Srivastava, Sailesh; Nageswara Rao, G.

2017-07-01

Nine chalcones were prepared via Claisen-Schmidt condensation, and characterized by UV-vis, IR, 1H NMR, 13C NMR and mass spectrometry. One of the representative member 4-NDM-TC has been studied via single crystal XRD and the TGA/DTA technique. SHG efficiency and NLO susceptibilities of the chalcones have been evaluated by the Kurtz and Perry method and Degenerate Four Wave Mixing techniques respectively. 3-Cl-4‧-HC was noted to possess SHG efficiency 1.37 times that of urea while 4-NDM-TC returned the highest third order NLO susceptibilities with respect to CS2. In silico studies help evaluate various physical parameters, in correlating the observed activities. In conclusion, the structure-activity relationship was derived based on the in silico and experimental results for the third order NLO susceptibilities.

Structural identifiability analysis of a cardiovascular system model.

PubMed

Pironet, Antoine; Dauby, Pierre C; Chase, J Geoffrey; Docherty, Paul D; Revie, James A; Desaive, Thomas

2016-05-01

The six-chamber cardiovascular system model of Burkhoff and Tyberg has been used in several theoretical and experimental studies. However, this cardiovascular system model (and others derived from it) are not identifiable from any output set. In this work, two such cases of structural non-identifiability are first presented. These cases occur when the model output set only contains a single type of information (pressure or volume). A specific output set is thus chosen, mixing pressure and volume information and containing only a limited number of clinically available measurements. Then, by manipulating the model equations involving these outputs, it is demonstrated that the six-chamber cardiovascular system model is structurally globally identifiable. A further simplification is made, assuming known cardiac valve resistances. Because of the poor practical identifiability of these four parameters, this assumption is usual. Under this hypothesis, the six-chamber cardiovascular system model is structurally identifiable from an even smaller dataset. As a consequence, parameter values computed from limited but well-chosen datasets are theoretically unique. This means that the parameter identification procedure can safely be performed on the model from such a well-chosen dataset. Thus, the model may be considered suitable for use in diagnosis. Copyright © 2016 IPEM. Published by Elsevier Ltd. All rights reserved.

EPIC-Simulated and MODIS-Derived Leaf Area Index (LAI) ...

EPA Pesticide Factsheets

Leaf Area Index (LAI) is an important parameter in assessing vegetation structure for characterizing forest canopies over large areas at broad spatial scales using satellite remote sensing data. However, satellite-derived LAI products can be limited by obstructed atmospheric conditions yielding sub-optimal values, or complete non-returns. The United States Environmental Protection Agency’s Exposure Methods and Measurements and Computational Exposure Divisions are investigating the viability of supplemental modelled LAI inputs into satellite-derived data streams to support various regional and local scale air quality models for retrospective and future climate assessments. In this present study, one-year (2002) of plot level stand characteristics at four study sites located in Virginia and North Carolina are used to calibrate species-specific plant parameters in a semi-empirical biogeochemical model. The Environmental Policy Integrated Climate (EPIC) model was designed primarily for managed agricultural field crop ecosystems, but also includes managed woody species that span both xeric and mesic sites (e.g., mesquite, pine, oak, etc.). LAI was simulated using EPIC at a 4 km2 and 12 km2 grid coincident with the regional Community Multiscale Air Quality Model (CMAQ) grid. LAI comparisons were made between model-simulated and MODIS-derived LAI. Field/satellite-upscaled LAI was also compared to the corresponding MODIS LAI value. Preliminary results show field/satel

On the Reproduction Number of a Gut Microbiota Model.

PubMed

Barril, Carles; Calsina, Àngel; Ripoll, Jordi

2017-11-01

A spatially structured linear model of the growth of intestinal bacteria is analysed from two generational viewpoints. Firstly, the basic reproduction number associated with the bacterial population, i.e. the expected number of daughter cells per bacterium, is given explicitly in terms of biological parameters. Secondly, an alternative quantity is introduced based on the number of bacteria produced within the intestine by one bacterium originally in the external media. The latter depends on the parameters in a simpler way and provides more biological insight than the standard reproduction number, allowing the design of experimental procedures. Both quantities coincide and are equal to one at the extinction threshold, below which the bacterial population becomes extinct. Optimal values of both reproduction numbers are derived assuming parameter trade-offs.

Relationship between electronic properties and drug activity of seven quinoxaline compounds: A DFT study

NASA Astrophysics Data System (ADS)

Behzadi, Hadi; Roonasi, Payman; Assle taghipour, Khatoon; van der Spoel, David; Manzetti, Sergio

2015-07-01

The quantum chemical calculations at the DFT/B3LYP level of theory were carried out on seven quinoxaline compounds, which have been synthesized as anti-Mycobacterium tuberculosis agents. Three conformers were optimized for each compound and the lowest energy structure was found and used in further calculations. The electronic properties including EHOMO, ELUMO and related parameters as well as electron density around oxygen and nitrogen atoms were calculated for each compound. The relationship between the calculated electronic parameters and biological activity of the studied compounds were investigated. Six similar quinoxaline derivatives with possible more drug activity were suggested based on the calculated electronic descriptors. A mechanism was proposed and discussed based on the calculated electronic parameters and bond dissociation energies.

Constraining the phantom braneworld model from cosmic structure sizes

NASA Astrophysics Data System (ADS)

Bhattacharya, Sourav; Kousvos, Stefanos R.

2017-11-01

We consider the phantom braneworld model in the context of the maximum turnaround radius, RTA ,max, of a stable, spherical cosmic structure with a given mass. The maximum turnaround radius is the point where the attraction due to the central inhomogeneity gets balanced with the repulsion of the ambient dark energy, beyond which a structure cannot hold any mass, thereby giving the maximum upper bound on the size of a stable structure. In this work we derive an analytical expression of RTA ,max for this model using cosmological scalar perturbation theory. Using this we numerically constrain the parameter space, including a bulk cosmological constant and the Weyl fluid, from the mass versus observed size data for some nearby, nonvirial cosmic structures. We use different values of the matter density parameter Ωm, both larger and smaller than that of the Λ cold dark matter, as the input in our analysis. We show in particular, that (a) with a vanishing bulk cosmological constant the predicted upper bound is always greater than what is actually observed; a similar conclusion holds if the bulk cosmological constant is negative (b) if it is positive, the predicted maximum size can go considerably below than what is actually observed and owing to the involved nature of the field equations, it leads to interesting constraints on not only the bulk cosmological constant itself but on the whole parameter space of the theory.

Measurements of the Temperature Structure-Function Parameters with a Small Unmanned Aerial System Compared with a Sodar

NASA Astrophysics Data System (ADS)

Bonin, Timothy A.; Goines, David C.; Scott, Aaron K.; Wainwright, Charlotte E.; Gibbs, Jeremy A.; Chilson, Phillip B.

2015-06-01

The structure function is often used to quantify the intensity of spatial inhomogeneities within turbulent flows. Here, the Small Multifunction Research and Teaching Sonde (SMARTSonde), an unmanned aerial system, is used to measure horizontal variations in temperature and to calculate the structure function of temperature at various heights for a range of separation distances. A method for correcting for the advection of turbulence in the calculation of the structure function is discussed. This advection correction improves the data quality, particularly when wind speeds are high. The temperature structure-function parameter can be calculated from the structure function of temperature. Two case studies from which the SMARTSonde was able to take measurements used to derive at several heights during multiple consecutive flights are discussed and compared with sodar measurements, from which is directly related to return power. Profiles of from both the sodar and SMARTSonde from an afternoon case exhibited generally good agreement. However, the profiles agreed poorly for a morning case. The discrepancies are partially attributed to different averaging times for the two instruments in a rapidly evolving environment, and the measurement errors associated with the SMARTSonde sampling within the stable boundary layer.

Properties of Air Traffic Conflicts for Free and Structured Routing

NASA Technical Reports Server (NTRS)

Bilimoria, Karl D.; Lee, Hilda Q.

2001-01-01

This paper analyzes the properties of air traffic conflicts in a future free routing system against those in the current structured routing system. Simulation of en route air traffic operations (above 18,000 ft) over the contiguous United States for a 24-hour period, constructed with initial conditions from actual air traffic data, were conducted using the Future ATM Concepts Evaluation Tool (FACET). Free routes were modeled as great circle (direct) routes from origin to destination, and structured routes were derived from actual flight plans along the current system of air routes. The conflict properties analyzed in this study include: (1) Total number of conflicts; (2) Distributions of key conflict parameters; and, (3) Categorization of conflicts into independent conflicts and two types of interacting conflicts. Preliminary results (for Denver Center traffic) indicate that conflict properties in a free routing system are different from those in the current structured routing system. In particular, a free routing system has significantly fewer conflicts, involving a correspondingly smaller number of aircraft, compared to the current structured routing system. Additionally, the conflict parameter distributions indicate that free routing conflicts are less intrusive than structured routing conflicts, and would therefore require small trajectory deviations for resolution.

DiSCaMB: a software library for aspherical atom model X-ray scattering factor calculations with CPUs and GPUs.

PubMed

Chodkiewicz, Michał L; Migacz, Szymon; Rudnicki, Witold; Makal, Anna; Kalinowski, Jarosław A; Moriarty, Nigel W; Grosse-Kunstleve, Ralf W; Afonine, Pavel V; Adams, Paul D; Dominiak, Paulina Maria

2018-02-01

It has been recently established that the accuracy of structural parameters from X-ray refinement of crystal structures can be improved by using a bank of aspherical pseudoatoms instead of the classical spherical model of atomic form factors. This comes, however, at the cost of increased complexity of the underlying calculations. In order to facilitate the adoption of this more advanced electron density model by the broader community of crystallographers, a new software implementation called DiSCaMB , 'densities in structural chemistry and molecular biology', has been developed. It addresses the challenge of providing for high performance on modern computing architectures. With parallelization options for both multi-core processors and graphics processing units (using CUDA), the library features calculation of X-ray scattering factors and their derivatives with respect to structural parameters, gives access to intermediate steps of the scattering factor calculations (thus allowing for experimentation with modifications of the underlying electron density model), and provides tools for basic structural crystallographic operations. Permissively (MIT) licensed, DiSCaMB is an open-source C++ library that can be embedded in both academic and commercial tools for X-ray structure refinement.

Indirect adaptive output feedback control of a biorobotic AUV using pectoral-like mechanical fins.

PubMed

Naik, Mugdha S; Singh, Sahjendra N; Mittal, Rajat

2009-06-01

This paper treats the question of servoregulation of autonomous underwater vehicles (AUVs) in the yaw plane using pectoral-like mechanical fins. The fins attached to the vehicle have oscillatory swaying and yawing motion. The bias angle of the angular motion of the fin is used for the purpose of control. Of course, the design approach considered here is applicable to AUVs for other choices of oscillation patterns of the fins, which produce periodic forces and moments. It is assumed that the vehicle parameters, hydrodynamic coefficients, as well the fin forces and moments are unknown. For the trajectory control of the yaw angle, a sampled-data indirect adaptive control system using output (yaw angle) feedback is derived. The control system has a modular structure, which includes a parameter identifier and a stabilizer. For the control law derivation, an internal model of the exosignals (reference signal (constant or ramp) and constant disturbance) is included. Unlike the direct adaptive control scheme, the derived control law is applicable to minimum as well as nonminimum phase biorobotic AUVs (BAUVs). This is important, because for most of the fin locations on the vehicle, the model is a nonminimum phase. In the closed-loop system, the yaw angle trajectory tracking error converges to zero and the remaining state variables remain bounded. Simulation results are presented which show that the derived modular control system accomplishes precise set point yaw angle control and turning maneuvers in spite of the uncertainties in the system parameters using only yaw angle feedback.

Microstructural changes in NiFe2O4 ceramics prepared with powders derived from different fuels in sol-gel auto-combustion technique

NASA Astrophysics Data System (ADS)

Chauhan, Lalita; Bokolia, Renuka; Sreenivas, K.

2016-05-01

Structural properties of Nickel ferrite (NiFe2O4) ceramics prepared from powders derived from sol gel auto-combustion method using different fuels (citric acid, glycine and Dl-alanine) are compared. Changes in the structural properties at different sintering temperatures are investigated. X-ray diffraction (XRD) confirms the formation of single phase material with cubic structure. Ceramics prepared using the different powders obtained from different fuels show that that there are no significant changes in lattice parameters. However increasing sintering temperatures show significant improvement in density and grain size. The DL-alanine fuel is found to be the most effective fuel for producing NIFe2O4 powders by the sol-gel auto combustion method and yields highly crystalline powders in the as-burnt stage itself at a low temperature (80 °C). Subsequent use of the powders in ceramic manufacturing produces dense NiFe2O4 ceramics with a uniform microstructure and a large grain size.

Joint Observational Research on Nocturnal Atmospheric Dispersion of Aerosols (JORNADA)

DTIC Science & Technology

2009-02-01

physical processes in NBL . Research Progress: July 2008-January 2009 Objective 1. Analysis of the Stationarity of Mesoscale Turbulence in the...data allows for a more complete understanding of the nocturnal boundary layer ( NBL ). We have analyzed lidar measurements of plume meander and...dispersion and their relationship to the complexities of NBL structure. Plume Dispersion: Vertical plume dispersion parameters (σz) were derived

Assessing the influence of flight parameters, interferometric processing, slope and canopy density on the accuracy of X-band IFSAR-derived forest canopy height models.

Treesearch

H.-E. Andersen; R.J. McGaughey; S.E. Reutebuch

2008-01-01

High resolution, active remote sensing technologies, such as interferometric synthetic aperture radar (IFSAR) and airborne laser scanning (LIDAR) have the capability to provide forest managers with direct measurements of 3-dimensional forest canopy surface structure. Although LIDAR systems can provide highly accurate measurements of canopy and terrain surfaces, high-...

Electronic Structure of Fullerene Acceptors in Organic Bulk-Heterojunctions. A Combined EPR and DFT Study

DOE PAGES

Mardis, Kristy L.; Webb, J.; Holloway, Tarita; ...

2015-12-03

Organic photovoltaic (OPV) devices are a promising alternative energy source. Attempts to improve their performance have focused on the optimization of electron-donating polymers, while electron-accepting fullerenes have received less attention. Here, we report an electronic structure study of the widely used soluble fullerene derivatives PC61BM and PC71BM in their singly reduced state, that are generated in the polymer:fullerene blends upon light-induced charge separation. Density functional theory (DFT) calculations characterize the electronic structures of the fullerene radical anions through spin density distributions and magnetic resonance parameters. The good agreement of the calculated magnetic resonance parameters with those determined experimentally by advancedmore » electron paramagnetic resonance (EPR) allows the validation of the DFT calculations. Thus, for the first time, the complete set of magnetic resonance parameters including directions of the principal g-tensor axes were determined. For both molecules, no spin density is present on the PCBM side chain, and the axis of the largest g-value lies along the PCBM molecular axis. While the spin density distribution is largely uniform for PC61BM, it is not evenly distributed for PC71BM.« less

Buckling analysis of planar compression micro-springs

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Jing; Sui, Li; Shi, Gengchen

2015-04-15

Large compression deformation causes micro-springs buckling and loss of load capacity. We analyzed the impact of structural parameters and boundary conditions for planar micro-springs, and obtained the change rules for the two factors that affect buckling. A formula for critical buckling deformation of micro-springs under compressive load was derived based on elastic thin plate theory. Results from this formula were compared with finite element analysis results but these did not always correlate. Therefore, finite element analysis is necessary for micro-spring buckling analysis. We studied the variation of micro-spring critical buckling deformation caused by four structural parameters using ANSYS software undermore » two constraint conditions. The simulation results show that when an x-direction constraint is added, the critical buckling deformation increases by 32.3-297.9%. The critical buckling deformation decreases with increase in micro-spring arc radius or section width and increases with increase in micro-spring thickness or straight beam width. We conducted experiments to confirm the simulation results, and the experimental and simulation trends were found to agree. Buckling analysis of the micro-spring establishes a theoretical foundation for optimizing micro-spring structural parameters and constraint conditions to maximize the critical buckling load.« less

Dyonic Flux Tube Structure of Nonperturbative QCD Vacuum

NASA Astrophysics Data System (ADS)

Chandola, H. C.; Pandey, H. C.

We study the flux tube structure of the nonperturbative QCD vacuum in terms of its dyonic excitations by using an infrared effective Lagrangian and show that the dyonic condensation of QCD vacuum has a close connection with the process of color confinement. Using the fiber bundle formulation of QCD, the magnetic symmetry condition is presented in a gauge covariant form and the gauge potential has been constructed in terms of the magnetic vectors on global sections. The dynamical breaking of the magnetic symmetry has been shown to lead the dyonic condensation of QCD vacuum in the infrared energy sector. Deriving the asymptotic solutions of the field equations in the dynamically broken phase, the dyonic flux tube structure of QCD vacuum is explored which has been shown to lead the confinement parameters in terms of the vector and scalar mass modes of the condensed vacuum. Evaluating the charge quantum numbers and energy associated with the dyonic flux tube solutions, the effect of electric excitation of monopole is analyzed using the Regge slope parameter (as an input parameter) and an enhancement in the dyonic pair correlations and the confining properties of QCD vacuum in its dyonically condensed mode has been demonstrated.

Chemometric analysis of correlations between electronic absorption characteristics and structural and/or physicochemical parameters for ampholytic substances of biological and pharmaceutical relevance.

PubMed

Judycka-Proma, U; Bober, L; Gajewicz, A; Puzyn, T; Błażejowski, J

2015-03-05

Forty ampholytic compounds of biological and pharmaceutical relevance were subjected to chemometric analysis based on unsupervised and supervised learning algorithms. This enabled relations to be found between empirical spectral characteristics derived from electronic absorption data and structural and physicochemical parameters predicted by quantum chemistry methods or phenomenological relationships based on additivity rules. It was found that the energies of long wavelength absorption bands are correlated through multiparametric linear relationships with parameters reflecting the bulkiness features of the absorbing molecules as well as their nucleophilicity and electrophilicity. These dependences enable the quantitative analysis of spectral features of the compounds, as well as a comparison of their similarities and certain pharmaceutical and biological features. Three QSPR models to predict the energies of long-wavelength absorption in buffers with pH=2.5 and pH=7.0, as well as in methanol, were developed and validated in this study. These models can be further used to predict the long-wavelength absorption energies of untested substances (if they are structurally similar to the training compounds). Copyright © 2014 Elsevier B.V. All rights reserved.

Band gaps in grid structure with periodic local resonator subsystems

NASA Astrophysics Data System (ADS)

Zhou, Xiaoqin; Wang, Jun; Wang, Rongqi; Lin, Jieqiong

2017-09-01

The grid structure is widely used in architectural and mechanical field for its high strength and saving material. This paper will present a study on an acoustic metamaterial beam (AMB) based on the normal square grid structure with local resonators owning both flexible band gaps and high static stiffness, which have high application potential in vibration control. Firstly, the AMB with variable cross-section frame is analytically modeled by the beam-spring-mass model that is provided by using the extended Hamilton’s principle and Bloch’s theorem. The above model is used for computing the dispersion relation of the designed AMB in terms of the design parameters, and the influences of relevant parameters on band gaps are discussed. Then a two-dimensional finite element model of the AMB is built and analyzed in COMSOL Multiphysics, both the dispersion properties of unit cell and the wave attenuation in a finite AMB have fine agreement with the derived model. The effects of design parameters of the two-dimensional model in band gaps are further examined, and the obtained results can well verify the analytical model. Finally, the wave attenuation performances in three-dimensional AMBs with equal and unequal thickness are presented and discussed.

The relation between lattice parameters and very low twinning stress in Ni50Mn25+x Ga25-x magnetic shape memory alloys

NASA Astrophysics Data System (ADS)

Straka, L.; Drahokoupil, J.; Pacherová, O.; Fabiánová, K.; Kopecký, V.; Seiner, H.; Hänninen, H.; Heczko, O.

2016-02-01

In search of the origins of the extraordinary low twinning stress of Ni-Mn-Ga 10M martensite, we studied the temperature induced changes in lattice parameters of Ni50Mn25+x Ga25-x (x = 2.7-3.9) single crystal samples and compared them with twinning stress dependences. The alloys exhibited transformation to five-layered (10M) martensite structure (cubic to monoclinic) between 297 to 328 K and exhibited the magnetic shape memory effect in martensite. The structural changes were monitored using x-ray diffraction in the temperature range 200-343 K. The 10M structure was approximated by monoclinic lattice, a = b > c, γ > 90° with the coordinates derived from the cubic unit cell of the parent L21 phase. The lattice parameters γ and c/a correlate well with the universal linear increase of twinning stress of type 1 twins with decreasing temperature. On the contrary, the twinning stress is not affected by differences between a and b and thus a/b twins seem to play no role in a - c twin boundary motion resulting in magnetically induced reorientation.

SPAGETTA: a Multi-Purpose Gridded Stochastic Weather Generator

NASA Astrophysics Data System (ADS)

Dubrovsky, M.; Huth, R.; Rotach, M. W.; Dabhi, H.

2017-12-01

SPAGETTA is a new multisite/gridded multivariate parametric stochastic weather generator (WG). Site-specific precipitation occurrence and amount are modelled by Markov chain and Gamma distribution, the non-precipitation variables are modelled by an autoregressive (AR) model conditioned on precipitation occurrence, and the spatial coherence of all variables is modelled following the Wilks' (2009) approach. SPAGETTA may be run in two modes. Mode 1: it is run as a classical WG, which is calibrated using weather series from multiple sites, and only then it may produce arbitrarily long synthetic series mimicking the spatial and temporal structure of the calibration data. To generate the weather series representing the future climate, the WG parameters are modified according to the climate change scenario, typically derived from GCM or RCM simulations. Mode 2: the user provides only basic information (not necessarily to be realistic) on the temporal and spatial auto-correlation structure of the weather variables and their mean annual cycle; the generator itself derives the parameters of the underlying AR model, which produces the multi-site weather series. Optionally, the user may add the spatially varying trend, which is superimposed to the synthetic series. The contribution consists of following parts: (a) Model of the WG. (b) Validation of WG in terms of the spatial temperature and precipitation characteristics, including characteristics of spatial hot/cold/dry/wet spells. (c) Results of the climate change impact experiment, in which the WG parameters representing the spatial and temporal variability are modified using the climate change scenarios and the effect on the above spatial validation indices is analysed. In this experiment, the WG is calibrated using the E-OBS gridded daily weather data for several European regions, and the climate change scenarios are derived from the selected RCM simulations (CORDEX database). (d) The second mode of operation will be demonstrated by results obtained while developing the methodology for assessing collective significance of trends in multi-site weather series. The performance of the proposed test statistics is assessed based on large number of realisations of synthetic series produced by WG assuming a given statistical structure and trend of the weather series.

A New Hybrid Viscoelastic Soft Tissue Model based on Meshless Method for Haptic Surgical Simulation

PubMed Central

Bao, Yidong; Wu, Dongmei; Yan, Zhiyuan; Du, Zhijiang

2013-01-01

This paper proposes a hybrid soft tissue model that consists of a multilayer structure and many spheres for surgical simulation system based on meshless. To improve accuracy of the model, tension is added to the three-parameter viscoelastic structure that connects the two spheres. By using haptic device, the three-parameter viscoelastic model (TPM) produces accurate deformationand also has better stress-strain, stress relaxation and creep properties. Stress relaxation and creep formulas have been obtained by mathematical formula derivation. Comparing with the experimental results of the real pig liver which were reported by Evren et al. and Amy et al., the curve lines of stress-strain, stress relaxation and creep of TPM are close to the experimental data of the real liver. Simulated results show that TPM has better real-time, stability and accuracy. PMID:24339837

Electromagnetic Tunneling and Resonances in Pseudochiral Omega Slabs

PubMed Central

Razzaz, Faroq; Alkanhal, Majeed A. S.

2017-01-01

This paper presents theoretical investigation of the electromagnetic wave tunneling and anomalous transmission around the trapped modes in a pseudochiral omega slab. The dispersion relation, the conditions of the trapped modes, and the evanescent wave coupling and tunneling in two different reciprocal pseudochiral omega slab structures are derived. The Berreman’s matrix method is applied to obtain the transmission coefficients across the pseudochiral omega slab. When the structure is perturbed, a resonance phenomenon is detected around the trapped modes. This resonance results in transmission anomalies (total transmission and total reflection) and dramatic field amplifications around the trapped modes. The number of the discrete trapped modes and then the resonance frequencies are prescribed by the parameters of the pseudochiral omega slab such as the value of the omega parameter and its orientation and the slab thickness. PMID:28165058

Constitutive description of human femoropopliteal artery aging.

PubMed

Kamenskiy, Alexey; Seas, Andreas; Deegan, Paul; Poulson, William; Anttila, Eric; Sim, Sylvie; Desyatova, Anastasia; MacTaggart, Jason

2017-04-01

Femoropopliteal artery (FPA) mechanics play a paramount role in pathophysiology and the artery's response to therapeutic interventions, but data on FPA mechanical properties are scarce. Our goal was to characterize human FPAs over a wide population to derive a constitutive description of FPA aging to be used for computational modeling. Fresh human FPA specimens ([Formula: see text]) were obtained from [Formula: see text] predominantly male (80 %) donors 54±15 years old (range 13-82 years). Morphometric characteristics including radius, wall thickness, opening angle, and longitudinal pre-stretch were recorded. Arteries were subjected to multi-ratio planar biaxial extension to determine constitutive parameters for an invariant-based model accounting for the passive contributions of ground substance, elastin, collagen, and smooth muscle. Nonparametric bootstrapping was used to determine unique sets of material parameters that were used to derive age-group-specific characteristics. Physiologic stress-stretch state was calculated to capture changes with aging. Morphometric and constitutive parameters were derived for seven age groups. Vessel radius, wall thickness, and circumferential opening angle increased with aging, while longitudinal pre-stretch decreased ([Formula: see text]). Age-group-specific constitutive parameters portrayed orthotropic FPA stiffening, especially in the longitudinal direction. Structural changes in artery wall elastin were associated with reduction of physiologic longitudinal and circumferential stretches and stresses with age. These data and the constitutive description of FPA aging shed new light on our understanding of peripheral arterial disease pathophysiology and arterial aging. Application of this knowledge might improve patient selection for specific treatment modalities in personalized, precision medicine algorithms and could assist in device development for treatment of peripheral artery disease.

Hidden Markov induced Dynamic Bayesian Network for recovering time evolving gene regulatory networks

NASA Astrophysics Data System (ADS)

Zhu, Shijia; Wang, Yadong

2015-12-01

Dynamic Bayesian Networks (DBN) have been widely used to recover gene regulatory relationships from time-series data in computational systems biology. Its standard assumption is ‘stationarity’, and therefore, several research efforts have been recently proposed to relax this restriction. However, those methods suffer from three challenges: long running time, low accuracy and reliance on parameter settings. To address these problems, we propose a novel non-stationary DBN model by extending each hidden node of Hidden Markov Model into a DBN (called HMDBN), which properly handles the underlying time-evolving networks. Correspondingly, an improved structural EM algorithm is proposed to learn the HMDBN. It dramatically reduces searching space, thereby substantially improving computational efficiency. Additionally, we derived a novel generalized Bayesian Information Criterion under the non-stationary assumption (called BWBIC), which can help significantly improve the reconstruction accuracy and largely reduce over-fitting. Moreover, the re-estimation formulas for all parameters of our model are derived, enabling us to avoid reliance on parameter settings. Compared to the state-of-the-art methods, the experimental evaluation of our proposed method on both synthetic and real biological data demonstrates more stably high prediction accuracy and significantly improved computation efficiency, even with no prior knowledge and parameter settings.

Angular distribution of cosmological parameters as a probe of inhomogeneities: a kinematic parametrisation

NASA Astrophysics Data System (ADS)

Carvalho, C. Sofia; Basilakos, Spyros

2016-08-01

We use a kinematic parametrisation of the luminosity distance to measure the angular distribution on the sky of time derivatives of the scale factor, in particular the Hubble parameter H0, the deceleration parameter q0, and the jerk parameter j0. We apply a recently published method to complement probing the inhomogeneity of the large-scale structure by means of the inhomogeneity in the cosmic expansion. This parametrisation is independent of the cosmological equation of state, which renders it adequate to test interpretations of the cosmic acceleration alternative to the cosmological constant. For the same analytical toy model of an inhomogeneous ensemble of homogenous pixels, we derive the backreaction term in j0 due to the fluctuations of { H0,q0 } and measure it to be of order 10-2 times the corresponding average over the pixels in the absence of backreaction. In agreement with that computed using a ΛCDM parametrisation of the luminosity distance, the backreaction effect on q0 remains below the detection threshold. Although the backreaction effect on j0 is about ten times that on q0, it is also below the detection threshold. Hence backreaction remains unobservable both in q0 and in j0.

Determine Earthquake Rupture Directivity Using Taiwan TSMIP Strong Motion Waveforms

NASA Astrophysics Data System (ADS)

Chang, Kaiwen; Chi, Wu-Cheng; Lai, Ying-Ju; Gung, YuanCheng

2013-04-01

Inverting seismic waveforms for the finite fault source parameters is important for studying the physics of earthquake rupture processes. It is also significant to image seismogenic structures in urban areas. Here we analyze the finite-source process and test for the causative fault plane using the accelerograms recorded by the Taiwan Strong-Motion Instrumentation Program (TSMIP) stations. The point source parameters for the mainshock and aftershocks were first obtained by complete waveform moment tensor inversions. We then use the seismograms generated by the aftershocks as empirical Green's functions (EGFs) to retrieve the apparent source time functions (ASTFs) of near-field stations using projected Landweber deconvolution approach. The method for identifying the fault plane relies on the spatial patterns of the apparent source time function durations which depend on the angle between rupture direction and the take-off angle and azimuth of the ray. These derived duration patterns then are compared with the theoretical patterns, which are functions of the following parameters, including focal depth, epicentral distance, average crustal 1D velocity, fault plane attitude, and rupture direction on the fault plane. As a result, the ASTFs derived from EGFs can be used to infer the ruptured fault plane and the rupture direction. Finally we used part of the catalogs to study important seismogenic structures in the area near Chiayi, Taiwan, where a damaging earthquake has occurred about a century ago. The preliminary results show a strike-slip earthquake on 22 October 1999 (Mw 5.6) has ruptured unilaterally toward SSW on a sub-vertical fault. The procedure developed from this study can be applied to other strong motion waveforms recorded from other earthquakes to better understand their kinematic source parameters.

Coupled magneto-electro-mechanical lumped parameter model for a novel vibration-based magneto-electro-elastic energy harvesting systems

NASA Astrophysics Data System (ADS)

Shirbani, Meisam Moory; Shishesaz, Mohammad; Hajnayeb, Ali; Sedighi, Hamid Mohammad

2017-06-01

The objective of this paper is to present a coupled magneto-electro-mechanical (MEM) lumped parameter model for the response of the proposed magneto-electro-elastic (MEE) energy harvesting systems under base excitation. The proposed model can be used to create self-powering systems, which are not limited to a finite battery energy. As a novel approach, the MEE composites are used instead of the conventional piezoelectric materials in order to enhance the harvested electrical power. The considered structure consists of a MEE layer deposited on a layer of non-MEE material, in the framework of unimorph cantilever bars (longitudinal displacement) and beams (transverse displacement). To use the generated electrical potential, two electrodes are connected to the top and bottom surfaces of the MEE layer. Additionally, a stationary external coil is wrapped around the vibrating structure to induce a voltage in the coil by the magnetic field generated in the MEE layer. In order to simplify the design procedure of the proposed energy harvester and obtain closed form solutions, a lumped parameter model is prepared. As a first step in modeling process, the governing constitutive equations, Gauss's and Faraday's laws, are used to derive the coupled MEM differential equations. The derived equations are then solved analytically to obtain the dynamic behavior and the harvested voltages and powers of the proposed energy harvesting systems. Finally, the influences of the parameters that affect the performance of the MEE energy harvesters such as excitation frequency, external resistive loads and number of coil turns are discussed in detail. The results clearly show the benefit of the coil circuit implementation, whereby significant increases in the total useful harvested power as much as 38% and 36% are obtained for the beam and bar systems, respectively.

Structure of β-AgGaO{sub 2}; ternary I–III–VI{sub 2} oxide semiconductor with a wurtzite-derived structure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nagatani, Hiraku; Suzuki, Issei; Kita, Masao

2015-02-15

The structure of the wurtzite-derived β-AgGaO{sub 2} was refined by Rietveld analysis of high-resolution powder diffraction data obtained using synchrotron X-ray radiation. The space group of the crystal is Pna2{sub 1} with lattice parameters of a{sub 0}=5.56175 Å, b{sub 0}=7.14749 Å, and c{sub 0}=5.46875 Å. The deviation of O–Ag–O and M–O–M bond angles from the regular tetrahedral angle of 109.5° was very large at ∼8° and ∼11°, respectively. The electronic structure of β-AgGaO{sub 2} is discussed based on its structure, and the indirect band gap of β-AgGaO{sub 2} was related to significant tetrahedral distortion. Although β-AgGaO{sub 2} decomposes into metallicmore » silver and Ga{sub 2}O{sub 3} at a high temperature in any atmosphere, β-AgGaO{sub 2} is stable up to 690 °C under an O{sub 2} atmosphere. No direct transformation from the wurtzite-derived phase to a delafossite phase occurs in β-AgGaO{sub 2}. - Graphical abstract: Crystal structure of β-AgGaO{sub 2} was refined by Rietveld analysis. AgO{sub 4} and O(Ag,Ga){sub 4} tetrahedra are significantly distorted from ideal tetrahedron. - Highlights: • Orthorhombic β-AgGaO{sub 2} with a wurtzite-derived β-NaFeO{sub 2} structure was synthesized. • Its structure was refined by Rietveld analysis of high-resolution XRD data. • Silver and oxygen tetrahedra are significantly distorted from an ideal tetrahedron. • The extent of this tetrahedral distortion is related to the band gap nature. • β-AgGaO{sub 2} is a metastable phase but is stable up to 690 °C in an O{sub 2} atmosphere.« less

On the phase space structure of IP3 induced Ca2+ signalling and concepts for predictive modeling

NASA Astrophysics Data System (ADS)

Falcke, Martin; Moein, Mahsa; TilÅ«naitÄ--, Agne; Thul, Rüdiger; Skupin, Alexander

2018-04-01

The correspondence between mathematical structures and experimental systems is the basis of the generalizability of results found with specific systems and is the basis of the predictive power of theoretical physics. While physicists have confidence in this correspondence, it is less recognized in cellular biophysics. On the one hand, the complex organization of cellular dynamics involving a plethora of interacting molecules and the basic observation of cell variability seem to question its possibility. The practical difficulties of deriving the equations describing cellular behaviour from first principles support these doubts. On the other hand, ignoring such a correspondence would severely limit the possibility of predictive quantitative theory in biophysics. Additionally, the existence of functional modules (like pathways) across cell types suggests also the existence of mathematical structures with comparable universality. Only a few cellular systems have been sufficiently investigated in a variety of cell types to follow up these basic questions. IP3 induced Ca2+signalling is one of them, and the mathematical structure corresponding to it is subject of ongoing discussion. We review the system's general properties observed in a variety of cell types. They are captured by a reaction diffusion system. We discuss the phase space structure of its local dynamics. The spiking regime corresponds to noisy excitability. Models focussing on different aspects can be derived starting from this phase space structure. We discuss how the initial assumptions on the set of stochastic variables and phase space structure shape the predictions of parameter dependencies of the mathematical models resulting from the derivation.

Application of holographic interferometry for analysis of the dynamic and modal characteristics of an advanced exotic metal airfoil structure

NASA Astrophysics Data System (ADS)

Fein, Howard

1999-03-01

Holographic Interferometry has been successfully employed to characterize the materials and behavior of diverse types of structures under stress. Specialized variations of this technology have also been applied to define dynamic and vibration related structural behavior. Such applications of holographic technique offer some of the most effective methods of modal and dynamic analysis available. Real-time dynamic testing of the modal and mechanical behavior of aerodynamic control and airfoil structures for advanced aircraft has always required advanced instrumentation for data collection in either actual flight test or wind-tunnel simulations. Advanced optical holography techniques are alternate methods which result in actual full-field behavioral data on the ground in a noninvasive environment. These methods offer significant insight in both the development and subsequent operational test and modeling of advanced exotic metal control structures and their integration with total vehicle system dynamics. Structures and materials can be analyzed with very low amplitude excitation and the resultant data can be used to adjust the accuracy mathematically derived structural and behavioral models. Holographic Interferometry offers a powerful tool to aid in the developmental engineering of exotic metal structures for high stress applications. Advanced Titanium alloy is a significant example of these sorts of materials which has found continually increased use in advanced aerodynamic, undersea, and other highly mobil platforms. Aircraft applications in particular must consider environments where extremes in vibration and impulsive mechanical stress can affect both operation and structural stability. These considerations present ideal requisites for analysis using advanced holographic methods in the initial design and test of structures made with such advanced materials. Holographic techniques are nondestructive, real- time, and definitive in allowing the identification of vibrational modes, displacements, and motion geometries. Such information can be crucial to the determination of mechanical configurations and designs as well as operational parameters of structural components fabricated from advanced and exotic materials. Anomalous behavioral characteristics can be directly related to hidden structural or mounting anomalies and defects. Deriving such information can be crucial to the determination of mechanical configurations and designs, as well as critical operational parameters of structural components fabricated from advanced and exotic materials.

Nonlinear Analysis and Scaling Laws for Noncircular Composite Structures Subjected to Combined Loads

NASA Technical Reports Server (NTRS)

Hilburger, Mark W.; Rose, Cheryl A.; Starnes, James H., Jr.

2001-01-01

Results from an analytical study of the response of a built-up, multi-cell noncircular composite structure subjected to combined internal pressure and mechanical loads are presented. Nondimensional parameters and scaling laws based on a first-order shear-deformation plate theory are derived for this noncircular composite structure. The scaling laws are used to design sub-scale structural models for predicting the structural response of a full-scale structure representative of a portion of a blended-wing-body transport aircraft. Because of the complexity of the full-scale structure, some of the similitude conditions are relaxed for the sub-scale structural models. Results from a systematic parametric study are used to determine the effects of relaxing selected similitude conditions on the sensitivity of the effectiveness of using the sub-scale structural model response characteristics for predicting the full-scale structure response characteristics.

Blending Determinism with Evolutionary Computing: Applications to the Calculation of the Molecular Electronic Structure of Polythiophene.

PubMed

Sarkar, Kanchan; Sharma, Rahul; Bhattacharyya, S P

2010-03-09

A density matrix based soft-computing solution to the quantum mechanical problem of computing the molecular electronic structure of fairly long polythiophene (PT) chains is proposed. The soft-computing solution is based on a "random mutation hill climbing" scheme which is modified by blending it with a deterministic method based on a trial single-particle density matrix [P((0))(R)] for the guessed structural parameters (R), which is allowed to evolve under a unitary transformation generated by the Hamiltonian H(R). The Hamiltonian itself changes as the geometrical parameters (R) defining the polythiophene chain undergo mutation. The scale (λ) of the transformation is optimized by making the energy [E(λ)] stationary with respect to λ. The robustness and the performance levels of variants of the algorithm are analyzed and compared with those of other derivative free methods. The method is further tested successfully with optimization of the geometry of bipolaron-doped long PT chains.

Structure simulation with calculated NMR parameters - integrating COSMOS into the CCPN framework.

PubMed

Schneider, Olaf; Fogh, Rasmus H; Sternberg, Ulrich; Klenin, Konstantin; Kondov, Ivan

2012-01-01

The Collaborative Computing Project for NMR (CCPN) has build a software framework consisting of the CCPN data model (with APIs) for NMR related data, the CcpNmr Analysis program and additional tools like CcpNmr FormatConverter. The open architecture allows for the integration of external software to extend the abilities of the CCPN framework with additional calculation methods. Recently, we have carried out the first steps for integrating our software Computer Simulation of Molecular Structures (COSMOS) into the CCPN framework. The COSMOS-NMR force field unites quantum chemical routines for the calculation of molecular properties with a molecular mechanics force field yielding the relative molecular energies. COSMOS-NMR allows introducing NMR parameters as constraints into molecular mechanics calculations. The resulting infrastructure will be made available for the NMR community. As a first application we have tested the evaluation of calculated protein structures using COSMOS-derived 13C Cα and Cβ chemical shifts. In this paper we give an overview of the methodology and a roadmap for future developments and applications.

Conformational analysis of the anti-HIV Nikavir prodrug: comparisons with AZT and Thymidine, and establishment of structure-activity relationships/tendencies in other 6'-derivatives.

PubMed

El-Sayed, Ahmed A; Tamara Molina, A; Álvarez-Ros, M C; Alcolea Palafox, M

2015-01-01

A comprehensive theoretical conformational analysis of the anti-HIV Nikavir prodrug was carried out; this prodrug has noticeable advantage over the approved drug AZT. The whole conformational parameters (χ, α, β, γ, δ, ϕ, P and νmax) were analysed as well as the NBO natural atomic charges. The calculations were carried out by means of DFT/B3LYP and ab initio MP2 methods with full relaxation of all geometrical parameters. The search located at least 67 stable structures, 4 of which were within a 1 kcal/mol electronic energy range of the global minimum. By MP2 it corresponds to the calculated values of the exocyclic torsional angles χ=-108.0°, β=14.5°, γ=76.7° and ε=71.5°. The results obtained are in accordance to those found in related anti-HIV nucleoside analogues. Comparisons of the conformers with those determined in the common anti-HIV drug AZT were carried out. A detailed analysis of the lowest vibrations (<200 cm(-1)) in the best conformer of Nikavir was carried out. The most stable hydrated cluster of this conformer with 20 explicit water molecules was determined. Calculations in five of its 6'-derivatives were performed to identify structural trends that might correlate with the anti-HIV activity of these compounds. Ten structure-activity relationships/tendencies were established that can help for the design of new drugs. Several recommendations for this design were expressed.

The Description of Shale Reservoir Pore Structure Based on Method of Moments Estimation

PubMed Central

Li, Wenjie; Wang, Changcheng; Shi, Zejin; Wei, Yi; Zhou, Huailai; Deng, Kun

2016-01-01

Shale has been considered as good gas reservoir due to its abundant interior nanoscale pores. Thus, the study of the pore structure of shale is of great significance for the evaluation and development of shale oil and gas. To date, the most widely used approaches for studying the shale pore structure include image analysis, radiation and fluid invasion methods. The detailed pore structures can be studied intuitively by image analysis and radiation methods, but the results obtained are quite sensitive to sample preparation, equipment performance and experimental operation. In contrast, the fluid invasion method can be used to obtain information on pore size distribution and pore structure, but the relative simple parameters derived cannot be used to evaluate the pore structure of shale comprehensively and quantitatively. To characterize the nanoscale pore structure of shale reservoir more effectively and expand the current research techniques, we proposed a new method based on gas adsorption experimental data and the method of moments to describe the pore structure parameters of shale reservoir. Combined with the geological mixture empirical distribution and the method of moments estimation principle, the new method calculates the characteristic parameters of shale, including the mean pore size (x¯), standard deviation (σ), skewness (Sk) and variation coefficient (c). These values are found by reconstructing the grouping intervals of observation values and optimizing algorithms for eigenvalues. This approach assures a more effective description of the characteristics of nanoscale pore structures. Finally, the new method has been applied to analyze the Yanchang shale in the Ordos Basin (China) and Longmaxi shale from the Sichuan Basin (China). The results obtained well reveal the pore characteristics of shale, indicating the feasibility of this new method in the study of the pore structure of shale reservoir. PMID:26992168

The Description of Shale Reservoir Pore Structure Based on Method of Moments Estimation.

PubMed

Li, Wenjie; Wang, Changcheng; Shi, Zejin; Wei, Yi; Zhou, Huailai; Deng, Kun

2016-01-01

Shale has been considered as good gas reservoir due to its abundant interior nanoscale pores. Thus, the study of the pore structure of shale is of great significance for the evaluation and development of shale oil and gas. To date, the most widely used approaches for studying the shale pore structure include image analysis, radiation and fluid invasion methods. The detailed pore structures can be studied intuitively by image analysis and radiation methods, but the results obtained are quite sensitive to sample preparation, equipment performance and experimental operation. In contrast, the fluid invasion method can be used to obtain information on pore size distribution and pore structure, but the relative simple parameters derived cannot be used to evaluate the pore structure of shale comprehensively and quantitatively. To characterize the nanoscale pore structure of shale reservoir more effectively and expand the current research techniques, we proposed a new method based on gas adsorption experimental data and the method of moments to describe the pore structure parameters of shale reservoir. Combined with the geological mixture empirical distribution and the method of moments estimation principle, the new method calculates the characteristic parameters of shale, including the mean pore size (mean), standard deviation (σ), skewness (Sk) and variation coefficient (c). These values are found by reconstructing the grouping intervals of observation values and optimizing algorithms for eigenvalues. This approach assures a more effective description of the characteristics of nanoscale pore structures. Finally, the new method has been applied to analyze the Yanchang shale in the Ordos Basin (China) and Longmaxi shale from the Sichuan Basin (China). The results obtained well reveal the pore characteristics of shale, indicating the feasibility of this new method in the study of the pore structure of shale reservoir.

Optimum design of structures subject to general periodic loads

NASA Technical Reports Server (NTRS)

Reiss, Robert; Qian, B.

1989-01-01

A simplified version of Icerman's problem regarding the design of structures subject to a single harmonic load is discussed. The nature of the restrictive conditions that must be placed on the design space in order to ensure an analytic optimum are discussed in detail. Icerman's problem is then extended to include multiple forcing functions with different driving frequencies. And the conditions that now must be placed upon the design space to ensure an analytic optimum are again discussed. An important finding is that all solutions to the optimality condition (analytic stationary design) are local optima, but the global optimum may well be non-analytic. The more general problem of distributing the fixed mass of a linear elastic structure subject to general periodic loads in order to minimize some measure of the steady state deflection is also considered. This response is explicitly expressed in terms of Green's functional and the abstract operators defining the structure. The optimality criterion is derived by differentiating the response with respect to the design parameters. The theory is applicable to finite element as well as distributed parameter models.

Theoretical insights on the antioxidant activity of edaravone free radical scavengers derivatives

NASA Astrophysics Data System (ADS)

Cerón-Carrasco, José P.; Roy, Hélène M.; Cerezo, Javier; Jacquemin, Denis; Laurent, Adèle D.

2014-04-01

The prediction of antioxidant properties is not straightforward due to the complexity of the in vivo systems. Here, we use theoretical descriptors, including the potential of ionization, the electrodonating power and the spin density distribution, to characterize the antioxidant capacity of edaravone (EDV) derivatives. Our computations reveal the relationship between these parameters and their potential bioactivity as free radical scavengers. We conclude that more efficient antioxidants could be synthesized by tuning the R1 and R2 positions of the EDV structure, rather than modifying the R3 group. Such modifications might improve the antioxidant activity in neutral and deprotonated forms.

A Microwave Radiometric Method to Obtain the Average Path Profile of Atmospheric Temperature and Humidity Structure Parameters and Its Application to Optical Propagation System Assessment

NASA Technical Reports Server (NTRS)

Manning, Robert M.; Vyhnalek, Brian E.

2015-01-01

The values of the key atmospheric propagation parameters Ct2, Cq2, and Ctq are highly dependent upon the vertical height within the atmosphere thus making it necessary to specify profiles of these values along the atmospheric propagation path. The remote sensing method suggested and described in this work makes use of a rapidly integrating microwave profiling radiometer to capture profiles of temperature and humidity through the atmosphere. The integration times of currently available profiling radiometers are such that they are approaching the temporal intervals over which one can possibly make meaningful assessments of these key atmospheric parameters. Since these parameters are fundamental to all propagation conditions, they can be used to obtain Cn2 profiles for any frequency, including those for an optical propagation path. In this case the important performance parameters of the prevailing isoplanatic angle and Greenwood frequency can be obtained. The integration times are such that Kolmogorov turbulence theory and the Taylor frozen-flow hypothesis must be transcended. Appropriate modifications to these classical approaches are derived from first principles and an expression for the structure functions are obtained. The theory is then applied to an experimental scenario and shows very good results.

An analytic formula for H-infinity norm sensitivity with applications to control system design

NASA Technical Reports Server (NTRS)

Giesy, Daniel P.; Lim, Kyong B.

1992-01-01

An analytic formula for the sensitivity of singular value peak variation with respect to parameter variation is derived. As a corollary, the derivative of the H-infinity norm of a stable transfer function with respect to a parameter is presented. It depends on some of the first two derivatives of the transfer function with respect to frequency and the parameter. For cases when the transfer function has a linear system realization whose matrices depend on the parameter, analytic formulas for these first two derivatives are derived, and an efficient algorithm for calculating them is discussed. Examples are given which provide numerical verification of the H-infinity norm sensitivity formula and which demonstrate its utility in designing control systems satisfying H-infinity norm constraints. In the appendix, derivative formulas for singular values are paraphrased.

Different electronic and charge-transport properties of four organic semiconductors Tetraazaperopyrenes derivatives

NASA Astrophysics Data System (ADS)

Shi, Yarui; Wei, Huiling; Liu, Yufang

2015-03-01

Tetraazaperopyrenes (TAPPs) derivatives are high-performance n-type organic semiconductor material families with the remarkable long-term stabilities. The charge carrier mobilities in TAPPs derivatives crystals were calculated by the density functional theory (DFT) method combined with the Marcus-Hush electron-transfer theory. The existence of considerable C-H…F-C bonding defines the conformation of the molecular structure and contributes to its stability. We illustrated how it is possible to control the electronic and charge-transport parameters of TAPPs derivatives as a function of the positions, a type of the substituents. It is found that the core substitution of TAPPs has a drastic influence on the charge-transport mobilities. The maximum electron mobility value of the core-brominated 2,9-bis (perfluoroalkyl)-substituted TAPPs is 0.521 cm2 V-1 s-1, which appear in the orientation angle 95° and 275°. The results demonstrate that the TAPPs with bromine substituents in ortho positions exhibit the best charge-transfer efficiency among the four different TAPP derivatives.

Modeling, Modal Properties, and Mesh Stiffness Variation Instabilities of Planetary Gears

NASA Technical Reports Server (NTRS)

Parker, Robert G.; Lin, Jian; Krantz, Timothy L. (Technical Monitor)

2001-01-01

Planetary gear noise and vibration are primary concerns in their applications in helicopters, automobiles, aircraft engines, heavy machinery and marine vehicles. Dynamic analysis is essential to the noise and vibration reduction. This work analytically investigates some critical issues and advances the understanding of planetary gear dynamics. A lumped-parameter model is built for the dynamic analysis of general planetary gears. The unique properties of the natural frequency spectra and vibration modes are rigorously characterized. These special structures apply for general planetary gears with cyclic symmetry and, in practically important case, systems with diametrically opposed planets. The special vibration properties are useful for subsequent research. Taking advantage of the derived modal properties, the natural frequency and vibration mode sensitivities to design parameters are investigated. The key parameters include mesh stiffnesses, support/bearing stiffnesses, component masses, moments of inertia, and operating speed. The eigen-sensitivities are expressed in simple, closed-form formulae associated with modal strain and kinetic energies. As disorders (e.g., mesh stiffness variation. manufacturing and assembling errors) disturb the cyclic symmetry of planetary gears, their effects on the free vibration properties are quantitatively examined. Well-defined veering rules are derived to identify dramatic changes of natural frequencies and vibration modes under parameter variations. The knowledge of free vibration properties, eigen-sensitivities, and veering rules provide important information to effectively tune the natural frequencies and optimize structural design to minimize noise and vibration. Parametric instabilities excited by mesh stiffness variations are analytically studied for multi-mesh gear systems. The discrepancies of previous studies on parametric instability of two-stage gear chains are clarified using perturbation and numerical methods. The operating conditions causing parametric instabilities are expressed in closed-form suitable for design guidance. Using the well-defined modal properties of planetary gears, the effects of mesh parameters on parametric instability are analytically identified. Simple formulae are obtained to suppress particular instabilities by adjusting contact ratios and mesh phasing.

Correlation between Parameters of Calcaneal Quantitative Ultrasound and Hip Structural Analysis in Osteoporotic Fracture Patients

PubMed Central

Zheng, Hailiang; Li, Ming; Yin, Pengbin; Peng, Ye; Gao, Yuan; Zhang, Lihai; Tang, Peifu

2015-01-01

Background Calcaneal quantitative ultrasound (QUS), which is used in the evaluation of osteoporosis, is believed to be intimately associated with the characteristics of the proximal femur. However, the specific associations of calcaneal QUS with characteristics of the hip sub-regions remain unclear. Design A cross-sectional assessment of 53 osteoporotic patients was performed for the skeletal status of the heel and hip. Methods We prospectively enrolled 53 female osteoporotic patients with femoral fractures. Calcaneal QUS, dual energy X-ray absorptiometry (DXA), and hip structural analysis (HSA) were performed for each patient. Femoral heads were obtained during the surgery, and principal compressive trabeculae (PCT) were extracted by a three-dimensional printing technique-assisted method. Pearson’s correlation between QUS measurement with DXA, HSA-derived parameters and Young’s modulus were calculated in order to evaluate the specific association of QUS with the parameters for the hip sub-regions, including the femoral neck, trochanteric and Ward’s areas, and the femoral shaft, respectively. Results Significant correlations were found between estimated BMD (Est.BMD) and BMD of different sub-regions of proximal femur. However, the correlation coefficient of trochanteric area (r = 0.356, p = 0.009) was higher than that of the neck area (r = 0.297, p = 0.031) and total proximal femur (r = 0.291, p = 0.034). Furthermore, the quantitative ultrasound index (QUI) was significantly correlated with the HSA-derived parameters of the trochanteric area (r value: 0.315–0.356, all p<0.05) as well as with the Young’s modulus of PCT from the femoral head (r = 0.589, p<0.001). Conclusion The calcaneal bone had an intimate association with the trochanteric cancellous bone. To a certain extent, the parameters of the calcaneal QUS can reflect the characteristics of the trochanteric area of the proximal hip, although not specifically reflective of those of the femoral neck or shaft. PMID:26710123

Ambient Vibration Testing for Story Stiffness Estimation of a Heritage Timber Building

PubMed Central

Min, Kyung-Won; Kim, Junhee; Park, Sung-Ah; Park, Chan-Soo

2013-01-01

This paper investigates dynamic characteristics of a historic wooden structure by ambient vibration testing, presenting a novel estimation methodology of story stiffness for the purpose of vibration-based structural health monitoring. As for the ambient vibration testing, measured structural responses are analyzed by two output-only system identification methods (i.e., frequency domain decomposition and stochastic subspace identification) to estimate modal parameters. The proposed methodology of story stiffness is estimation based on an eigenvalue problem derived from a vibratory rigid body model. Using the identified natural frequencies, the eigenvalue problem is efficiently solved and uniquely yields story stiffness. It is noteworthy that application of the proposed methodology is not necessarily confined to the wooden structure exampled in the paper. PMID:24227999

Size-dependent geometrically nonlinear free vibration analysis of fractional viscoelastic nanobeams based on the nonlocal elasticity theory

NASA Astrophysics Data System (ADS)

Ansari, R.; Faraji Oskouie, M.; Gholami, R.

2016-01-01

In recent decades, mathematical modeling and engineering applications of fractional-order calculus have been extensively utilized to provide efficient simulation tools in the field of solid mechanics. In this paper, a nonlinear fractional nonlocal Euler-Bernoulli beam model is established using the concept of fractional derivative and nonlocal elasticity theory to investigate the size-dependent geometrically nonlinear free vibration of fractional viscoelastic nanobeams. The non-classical fractional integro-differential Euler-Bernoulli beam model contains the nonlocal parameter, viscoelasticity coefficient and order of the fractional derivative to interpret the size effect, viscoelastic material and fractional behavior in the nanoscale fractional viscoelastic structures, respectively. In the solution procedure, the Galerkin method is employed to reduce the fractional integro-partial differential governing equation to a fractional ordinary differential equation in the time domain. Afterwards, the predictor-corrector method is used to solve the nonlinear fractional time-dependent equation. Finally, the influences of nonlocal parameter, order of fractional derivative and viscoelasticity coefficient on the nonlinear time response of fractional viscoelastic nanobeams are discussed in detail. Moreover, comparisons are made between the time responses of linear and nonlinear models.

Observation model and parameter partials for the JPL VLBI parameter estimation software MODEST/1991

NASA Technical Reports Server (NTRS)

Sovers, O. J.

1991-01-01

A revision is presented of MASTERFIT-1987, which it supersedes. Changes during 1988 to 1991 included introduction of the octupole component of solid Earth tides, the NUVEL tectonic motion model, partial derivatives for the precession constant and source position rates, the option to correct for source structure, a refined model for antenna offsets, modeling the unique antenna at Richmond, FL, improved nutation series due to Zhu, Groten, and Reigber, and reintroduction of the old (Woolard) nutation series for simulation purposes. Text describing the relativistic transformations and gravitational contributions to the delay model was also revised in order to reflect the computer code more faithfully.

Antileishmanial activity study and theoretical calculations for 4-amino-1,2,4-triazole derivatives

NASA Astrophysics Data System (ADS)

Süleymanoğlu, Nevin; Ünver, Yasemin; Ustabaş, Reşat; Direkel, Şahin; Alpaslan, Gökhan

2017-09-01

4-amino-1,2,4-triazole derivatives; 4-amino-1-((5-mercapto-1,3,4-oxadiazole-2-yl)methyl)-3-(thiophene-2-ylmethyl)-1H-1,2,4-triazole-5(4H)-one (1) and 4-amino-1-((4-amino-5 mercapto-4H-1,2,4-triazole-3-yl)methyl)-3-(thiophene-2-ylmethyl)-1H-1,2,4-triazole-5(4H)-one (2) were studied theoretically by Density Functional Theory (DFT) method with 6-311++G(d,p) basis set, structural and some spectroscopic parameters were determined. Significant differences between the experimental and calculated values of vibrational frequencies and chemical shifts were explained by the presence of intermolecular (Ssbnd H⋯O and Ssbnd H⋯N type) hydrogen bonds in structures. The Molecular Electrostatic Potential (MEP) maps obtained at B3LYP/6-311G++(d,p) support the existence of hydrogen bonds. Compounds were tested against to Leishmania infantum promastigots by microdilution broth assay with Alamar Blue Dye. Antileishmanial activity of 4-amino-1,2,4-triazole derivative (2) is remarkable.

Derivation of regularized Grad's moment system from kinetic equations: modes, ghosts and non-Markov fluxes

NASA Astrophysics Data System (ADS)

Karlin, Ilya

2018-04-01

Derivation of the dynamic correction to Grad's moment system from kinetic equations (regularized Grad's 13 moment system, or R13) is revisited. The R13 distribution function is found as a superposition of eight modes. Three primary modes, known from the previous derivation (Karlin et al. 1998 Phys. Rev. E 57, 1668-1672. (doi:10.1103/PhysRevE.57.1668)), are extended into the nonlinear parameter domain. Three essentially nonlinear modes are identified, and two ghost modes which do not contribute to the R13 fluxes are revealed. The eight-mode structure of the R13 distribution function implies partition of R13 fluxes into two types of contributions: dissipative fluxes (both linear and nonlinear) and nonlinear streamline convective fluxes. Physical interpretation of the latter non-dissipative and non-local in time effect is discussed. A non-perturbative R13-type solution is demonstrated for a simple Lorentz scattering kinetic model. The results of this study clarify the intrinsic structure of the R13 system. This article is part of the theme issue `Hilbert's sixth problem'.

Recruiting Conventional Tree Architecture Models into State-of-the-Art LiDAR Mapping for Investigating Tree Growth Habits in Structure.

PubMed

Lin, Yi; Jiang, Miao; Pellikka, Petri; Heiskanen, Janne

2018-01-01

Mensuration of tree growth habits is of considerable importance for understanding forest ecosystem processes and forest biophysical responses to climate changes. However, the complexity of tree crown morphology that is typically formed after many years of growth tends to render it a non-trivial task, even for the state-of-the-art 3D forest mapping technology-light detection and ranging (LiDAR). Fortunately, botanists have deduced the large structural diversity of tree forms into only a limited number of tree architecture models, which can present a-priori knowledge about tree structure, growth, and other attributes for different species. This study attempted to recruit Hallé architecture models (HAMs) into LiDAR mapping to investigate tree growth habits in structure. First, following the HAM-characterized tree structure organization rules, we run the kernel procedure of tree species classification based on the LiDAR-collected point clouds using a support vector machine classifier in the leave-one-out-for-cross-validation mode. Then, the HAM corresponding to each of the classified tree species was identified based on expert knowledge, assisted by the comparison of the LiDAR-derived feature parameters. Next, the tree growth habits in structure for each of the tree species were derived from the determined HAM. In the case of four tree species growing in the boreal environment, the tests indicated that the classification accuracy reached 85.0%, and their growth habits could be derived by qualitative and quantitative means. Overall, the strategy of recruiting conventional HAMs into LiDAR mapping for investigating tree growth habits in structure was validated, thereby paving a new way for efficiently reflecting tree growth habits and projecting forest structure dynamics.

Recruiting Conventional Tree Architecture Models into State-of-the-Art LiDAR Mapping for Investigating Tree Growth Habits in Structure

PubMed Central

Lin, Yi; Jiang, Miao; Pellikka, Petri; Heiskanen, Janne

2018-01-01

Mensuration of tree growth habits is of considerable importance for understanding forest ecosystem processes and forest biophysical responses to climate changes. However, the complexity of tree crown morphology that is typically formed after many years of growth tends to render it a non-trivial task, even for the state-of-the-art 3D forest mapping technology—light detection and ranging (LiDAR). Fortunately, botanists have deduced the large structural diversity of tree forms into only a limited number of tree architecture models, which can present a-priori knowledge about tree structure, growth, and other attributes for different species. This study attempted to recruit Hallé architecture models (HAMs) into LiDAR mapping to investigate tree growth habits in structure. First, following the HAM-characterized tree structure organization rules, we run the kernel procedure of tree species classification based on the LiDAR-collected point clouds using a support vector machine classifier in the leave-one-out-for-cross-validation mode. Then, the HAM corresponding to each of the classified tree species was identified based on expert knowledge, assisted by the comparison of the LiDAR-derived feature parameters. Next, the tree growth habits in structure for each of the tree species were derived from the determined HAM. In the case of four tree species growing in the boreal environment, the tests indicated that the classification accuracy reached 85.0%, and their growth habits could be derived by qualitative and quantitative means. Overall, the strategy of recruiting conventional HAMs into LiDAR mapping for investigating tree growth habits in structure was validated, thereby paving a new way for efficiently reflecting tree growth habits and projecting forest structure dynamics. PMID:29515616

Tailoring of Boehmite-Derived Aluminosilicate Aerogel Structure and Properties: Influence of Ti Addition

NASA Technical Reports Server (NTRS)

Hurwitz, Frances I.; Guo, Haiquan; Sheets, Erik J.; Miller, Derek R.; Newlin, Katy N.

2010-01-01

Aluminosilicate aerogels offer potential for extremely low thermal conductivities at temperatures greater than 900 C, beyond where silica aerogels reach their upper temperature limits. Aerogels have been synthesized at various Al:Si ratios, including mullite compositions, using Boehmite (AlOOH) as the Al source, and tetraethoxy orthosilicate as the Si precursor. The Boehmite-derived aerogels are found to form by a self-assembly process of AlOOH crystallites, with Si-O groups on the surface of an alumina skeleton. Morphology, surface area and pore size varies with the crystallite size of the starting Boehmite powder, as well as with synthesis parameters. Ternary systems, including Al-Si-Ti aerogels incorporating a soluble Ti precursor, are possible with careful control of pH. The addition of Ti influences sol viscosity, gelation time pore structure and pore size distribution, as well as phase formation on heat treatment.

Simulation of ceramic materials relevant for nuclear waste management: Case of La1-xEuxPO4 solid solution

NASA Astrophysics Data System (ADS)

Kowalski, Piotr M.; Ji, Yaqi; Li, Yan; Arinicheva, Yulia; Beridze, George; Neumeier, Stefan; Bukaemskiy, Andrey; Bosbach, Dirk

2017-02-01

Using powerful computational resources and state-of-the-art methods of computational chemistry we contribute to the research on novel nuclear waste forms by providing atomic scale description of processes that govern the structural incorporation and the interactions of radionuclides in host materials. Here we present various results of combined computational and experimental studies on La1-xEuxPO4 monazite-type solid solution. We discuss the performance of DFT + U method with the Hubbard U parameter value derived ab initio, and the derivation of various structural, thermodynamic and radiation-damage related properties. We show a correlation between the cation displacement probabilities and the solubility data, indicating that the binding of cations is the driving factor behind both processes. The combined atomistic modeling and experimental studies result in a superior characterization of the investigated material.

Synthesis, structural characterization and tautomeric properties of some novel bis-azo dyes derived from 5-arylidene-2,4-thiazolidinone

NASA Astrophysics Data System (ADS)

Mohammadi, Asadollah; Safarnejad, Mastaneh

Nine new bis-azo dyes derived from 5-arylidene-2,4-thiazolidinone have been synthesized in two steps using Knoevenagel condensation and diazotization-coupling reaction. The structures of the compounds were confirmed by UV-vis, IR, 1H NMR and 13C NMR spectroscopic techniques. The spectral characterizations demonstrate that there is an equilibrium between the azo (T1) and hydrazine (T2 and T3) tautomers for all prepared dyes in solutions. In addition, the solvatochromic behavior of the prepared dyes was evaluated using polarity/polarizability parameter (π*) in various solvents. The UV-vis absorption spectra of dyes show a bathochromic shift with increasing polarity and base strength of the solvents. Finally, the effects of acid and base on the UV-vis absorption spectra of the dyes with different substituent in diazo component are reported.

Structural, electronic, mechanical, and dynamical properties of graphene oxides: A first principles study

NASA Astrophysics Data System (ADS)

Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K.

2014-05-01

We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in the dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.

VLBI height corrections due to gravitational deformation of antenna structures

NASA Astrophysics Data System (ADS)

Sarti, P.; Negusini, M.; Abbondanza, C.; Petrov, L.

2009-12-01

From an analysis of regional European VLBI data we evaluate the impact of a VLBI signal path correction model developed to account for gravitational deformations of the antenna structures. The model was derived from a combination of terrestrial surveying methods applied to telescopes at Medicina and Noto in Italy. We find that the model corrections shift the derived height components of these VLBI telescopes' reference points downward by 14.5 and 12.2 mm, respectively. No other parameter estimates nor other station positions are affected. Such systematic height errors are much larger than the formal VLBI random errors and imply the possibility of significant VLBI frame scale distortions, of major concern for the International Terrestrial Reference Frame (ITRF) and its applications. This demonstrates the urgent need to investigate gravitational deformations in other VLBI telescopes and eventually correct them in routine data analysis.

Yes, one can obtain better quality structures from routine X-ray data collection.

PubMed

Sanjuan-Szklarz, W Fabiola; Hoser, Anna A; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof

2016-01-01

Single-crystal X-ray diffraction structural results for benzidine dihydrochloride, hydrated and protonated N,N,N,N-peri(dimethylamino)naphthalene chloride, triptycene, dichlorodimethyltriptycene and decamethylferrocene have been analysed. A critical discussion of the dependence of structural and thermal parameters on resolution for these compounds is presented. Results of refinements against X-ray data, cut off to different resolutions from the high-resolution data files, are compared to structural models derived from neutron diffraction experiments. The Independent Atom Model (IAM) and the Transferable Aspherical Atom Model (TAAM) are tested. The average differences between the X-ray and neutron structural parameters (with the exception of valence angles defined by H atoms) decrease with the increasing 2θmax angle. The scale of differences between X-ray and neutron geometrical parameters can be significantly reduced when data are collected to the higher, than commonly used, 2θmax diffraction angles (for Mo Kα 2θmax > 65°). The final structural and thermal parameters obtained for the studied compounds using TAAM refinement are in better agreement with the neutron values than the IAM results for all resolutions and all compounds. By using TAAM, it is still possible to obtain accurate results even from low-resolution X-ray data. This is particularly important as TAAM is easy to apply and can routinely be used to improve the quality of structural investigations [Dominiak (2015 ▸). LSDB from UBDB. University of Buffalo, USA]. We can recommend that, in order to obtain more adequate (more accurate and precise) structural and displacement parameters during the IAM model refinement, data should be collected up to the larger diffraction angles, at least, for Mo Kα radiation to 2θmax = 65° (sin θmax/λ < 0.75 Å(-1)). The TAAM approach is a very good option to obtain more adequate results even using data collected to the lower 2θmax angles. Also the results of translation-libration-screw (TLS) analysis and vibrational entropy values are more reliable for 2θmax > 65°.

Novel nonlinear knowledge-based mean force potentials based on machine learning.

PubMed

Dong, Qiwen; Zhou, Shuigeng

2011-01-01

The prediction of 3D structures of proteins from amino acid sequences is one of the most challenging problems in molecular biology. An essential task for solving this problem with coarse-grained models is to deduce effective interaction potentials. The development and evaluation of new energy functions is critical to accurately modeling the properties of biological macromolecules. Knowledge-based mean force potentials are derived from statistical analysis of proteins of known structures. Current knowledge-based potentials are almost in the form of weighted linear sum of interaction pairs. In this study, a class of novel nonlinear knowledge-based mean force potentials is presented. The potential parameters are obtained by nonlinear classifiers, instead of relative frequencies of interaction pairs against a reference state or linear classifiers. The support vector machine is used to derive the potential parameters on data sets that contain both native structures and decoy structures. Five knowledge-based mean force Boltzmann-based or linear potentials are introduced and their corresponding nonlinear potentials are implemented. They are the DIH potential (single-body residue-level Boltzmann-based potential), the DFIRE-SCM potential (two-body residue-level Boltzmann-based potential), the FS potential (two-body atom-level Boltzmann-based potential), the HR potential (two-body residue-level linear potential), and the T32S3 potential (two-body atom-level linear potential). Experiments are performed on well-established decoy sets, including the LKF data set, the CASP7 data set, and the Decoys “R”Us data set. The evaluation metrics include the energy Z score and the ability of each potential to discriminate native structures from a set of decoy structures. Experimental results show that all nonlinear potentials significantly outperform the corresponding Boltzmann-based or linear potentials, and the proposed discriminative framework is effective in developing knowledge-based mean force potentials. The nonlinear potentials can be widely used for ab initio protein structure prediction, model quality assessment, protein docking, and other challenging problems in computational biology.

Power flow analysis of two coupled plates with arbitrary characteristics

NASA Technical Reports Server (NTRS)

Cuschieri, J. M.

1990-01-01

In the last progress report (Feb. 1988) some results were presented for a parametric analysis on the vibrational power flow between two coupled plate structures using the mobility power flow approach. The results reported then were for changes in the structural parameters of the two plates, but with the two plates identical in their structural characteristics. Herein, limitation is removed. The vibrational power input and output are evaluated for different values of the structural damping loss factor for the source and receiver plates. In performing this parametric analysis, the source plate characteristics are kept constant. The purpose of this parametric analysis is to determine the most critical parameters that influence the flow of vibrational power from the source plate to the receiver plate. In the case of the structural damping parametric analysis, the influence of changes in the source plate damping is also investigated. The results obtained from the mobility power flow approach are compared to results obtained using a statistical energy analysis (SEA) approach. The significance of the power flow results are discussed together with a discussion and a comparison between the SEA results and the mobility power flow results. Furthermore, the benefits derived from using the mobility power flow approach are examined.

Catalogue of HI PArameters (CHIPA)

NASA Astrophysics Data System (ADS)

Saponara, J.; Benaglia, P.; Koribalski, B.; Andruchow, I.

2015-08-01

The catalogue of HI parameters of galaxies HI (CHIPA) is the natural continuation of the compilation by M.C. Martin in 1998. CHIPA provides the most important parameters of nearby galaxies derived from observations of the neutral Hydrogen line. The catalogue contains information of 1400 galaxies across the sky and different morphological types. Parameters like the optical diameter of the galaxy, the blue magnitude, the distance, morphological type, HI extension are listed among others. Maps of the HI distribution, velocity and velocity dispersion can also be display for some cases. The main objective of this catalogue is to facilitate the bibliographic queries, through searching in a database accessible from the internet that will be available in 2015 (the website is under construction). The database was built using the open source `` mysql (SQL, Structured Query Language, management system relational database) '', while the website was built with ''HTML (Hypertext Markup Language)'' and ''PHP (Hypertext Preprocessor)''.

Estimation of Dynamical Parameters in Atmospheric Data Sets

NASA Technical Reports Server (NTRS)

Wenig, Mark O.

2004-01-01

In this study a new technique is used to derive dynamical parameters out of atmospheric data sets. This technique, called the structure tensor technique, can be used to estimate dynamical parameters such as motion, source strengths, diffusion constants or exponential decay rates. A general mathematical framework was developed for the direct estimation of the physical parameters that govern the underlying processes from image sequences. This estimation technique can be adapted to the specific physical problem under investigation, so it can be used in a variety of applications in trace gas, aerosol, and cloud remote sensing. The fundamental algorithm will be extended to the analysis of multi- channel (e.g. multi trace gas) image sequences and to provide solutions to the extended aperture problem. In this study sensitivity studies have been performed to determine the usability of this technique for data sets with different resolution in time and space and different dimensions.

Low-profile wireless passive resonators for sensing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gong, Xun; An, Linan

A resonator for sensing a physical or an environmental parameter includes a support having a top surface that provides a ground plane, and a polymer-derived ceramic (PDC) element positioned on the top surface including a PDC layer, and a metal patch on the PDC layer. The metal patch is electrically isolated from all surrounding structure, and the resonator has a resonant frequency that changes as a function of the physical or environmental parameter. A system for wirelessly sensing a physical or environmental parameter includes at least one resonator and a wireless RF reader located remotely from the resonator for transmittingmore » a wide-band RF interrogation signal that excites the resonator. The wireless RF reader detects a sensing signal retransmitted by the resonator and includes a processor for determining the physical or environmental parameter at the location of the resonator from the sensing signal.« less

Static aeroelastic behavior of a subsonic plate wing

NASA Astrophysics Data System (ADS)

Berci, M.

2017-07-01

The static aeroelastic behavior of a subsonic plate wing is here described by semi-analytical means. Within a generalised modal formulation, any distribution of the plate's properties is allowed. Modified strip theory is employed for the aerodynamic modelling and a linear aeroelastic model is eventually derived. Numerical results are then shown for the plate's aeroelastic stability in terms of divergence speed, with respect to the most relevant aero-structural parameters.

New Pyrazole-Hydrazone Derivatives: X-ray Analysis, Molecular Structure Investigation via Density Functional Theory (DFT) and Their High In-Situ Catecholase Activity.

PubMed

Karrouchi, Khalid; Yousfi, El Bekkaye; Sebbar, Nada Kheira; Ramli, Youssef; Taoufik, Jamal; Ouzidan, Younes; Ansar, M'hammed; Mabkhot, Yahia N; Ghabbour, Hazem A; Radi, Smaail

2017-10-25

The development of low-cost catalytic systems that mimic the activity of tyrosinase enzymes (Catechol oxidase) is of great promise for future biochemistry technologic demands. Herein, we report the synthesis of new biomolecules systems based on hydrazone derivatives containing a pyrazole moiety ( L1 - L6 ) with superior catecholase activity. Crystal structures of L1 and L2 biomolecules were determined by X-ray single crystal diffraction (XRD). Optimized geometrical parameters were calculated by density functional theory (DFT) at B3LYP/6-31G (d, p) level and were found to be in good agreement with single crystal XRD data. Copper (II) complexes of the compounds ( L1 - L6 ), generated in-situ, were investigated for their catalytic activities towards the oxidation reaction of catechol to ortho -quinone with the atmospheric dioxygen, in an attempt to model the activity of the copper containing enzyme tyrosinase. The studies showed that the activities depend on four parameters: the nature of the ligand, the nature of counter anion, the nature of solvent and the concentration of ligand. The Cu(II)-ligands, given here, present the highest catalytic activity (72.920 μmol·L -1 ·min -1 ) among the catalysts recently reported in the existing literature.

Vibroacoustic optimization using a statistical energy analysis model

NASA Astrophysics Data System (ADS)

Culla, Antonio; D`Ambrogio, Walter; Fregolent, Annalisa; Milana, Silvia

2016-08-01

In this paper, an optimization technique for medium-high frequency dynamic problems based on Statistical Energy Analysis (SEA) method is presented. Using a SEA model, the subsystem energies are controlled by internal loss factors (ILF) and coupling loss factors (CLF), which in turn depend on the physical parameters of the subsystems. A preliminary sensitivity analysis of subsystem energy to CLF's is performed to select CLF's that are most effective on subsystem energies. Since the injected power depends not only on the external loads but on the physical parameters of the subsystems as well, it must be taken into account under certain conditions. This is accomplished in the optimization procedure, where approximate relationships between CLF's, injected power and physical parameters are derived. The approach is applied on a typical aeronautical structure: the cabin of a helicopter.

Simplified adaptive control of an orbiting flexible spacecraft

NASA Astrophysics Data System (ADS)

Maganti, Ganesh B.; Singh, Sahjendra N.

2007-10-01

The paper presents the design of a new simple adaptive system for the rotational maneuver and vibration suppression of an orbiting spacecraft with flexible appendages. A moment generating device located on the central rigid body of the spacecraft is used for the attitude control. It is assumed that the system parameters are unknown and the truncated model of the spacecraft has finite but arbitrary dimension. In addition, only the pitch angle and its derivative are measured and elastic modes are not available for feedback. The control output variable is chosen as the linear combination of the pitch angle and the pitch rate. Exploiting the hyper minimum phase nature of the spacecraft, a simple adaptive control law is derived for the pitch angle control and elastic mode stabilization. The adaptation rule requires only four adjustable parameters and the structure of the control system does not depend on the order of the truncated spacecraft model. For the synthesis of control system, the measured output error and the states of a third-order command generator are used. Simulation results are presented which show that in the closed-loop system adaptive output regulation is accomplished in spite of large parameter uncertainties and disturbance input.

Extraction of Modal Parameters from Spacecraft Flight Data

NASA Technical Reports Server (NTRS)

James, George H.; Cao, Timothy T.; Fogt, Vincent A.; Wilson, Robert L.; Bartkowicz, Theodore J.

2010-01-01

The modeled response of spacecraft systems must be validated using flight data as ground tests cannot adequately represent the flight. Tools from the field of operational modal analysis would typically be brought to bear on such structures. However, spacecraft systems have several complicated issues: 1. High amplitudes of loads; 2. Compressive loads on the vehicle in flight; 3. Lack of generous time-synchronized flight data; 4. Changing properties during the flight; and 5. Major vehicle changes due to staging. A particularly vexing parameter to extract is modal damping. Damping estimation has become a more critical issue as new mass-driven vehicle designs seek to use the highest damping value possible. The paper will focus on recent efforts to utilize spacecraft flight data to extract system parameters, with a special interest on modal damping. This work utilizes the analysis of correlation functions derived from a sliding window technique applied to the time record. Four different case studies are reported in the sequence that drove the authors understanding. The insights derived from these four exercises are preliminary conclusions for the general state-of-the-art, but may be of specific utility to similar problems approached with similar tools.

THE IMPACT OF POINT-SOURCE SUBTRACTION RESIDUALS ON 21 cm EPOCH OF REIONIZATION ESTIMATION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Trott, Cathryn M.; Wayth, Randall B.; Tingay, Steven J., E-mail: cathryn.trott@curtin.edu.au

Precise subtraction of foreground sources is crucial for detecting and estimating 21 cm H I signals from the Epoch of Reionization (EoR). We quantify how imperfect point-source subtraction due to limitations of the measurement data set yields structured residual signal in the data set. We use the Cramer-Rao lower bound, as a metric for quantifying the precision with which a parameter may be measured, to estimate the residual signal in a visibility data set due to imperfect point-source subtraction. We then propagate these residuals into two metrics of interest for 21 cm EoR experiments-the angular power spectrum and two-dimensional powermore » spectrum-using a combination of full analytic covariant derivation, analytic variant derivation, and covariant Monte Carlo simulations. This methodology differs from previous work in two ways: (1) it uses information theory to set the point-source position error, rather than assuming a global rms error, and (2) it describes a method for propagating the errors analytically, thereby obtaining the full correlation structure of the power spectra. The methods are applied to two upcoming low-frequency instruments that are proposing to perform statistical EoR experiments: the Murchison Widefield Array and the Precision Array for Probing the Epoch of Reionization. In addition to the actual antenna configurations, we apply the methods to minimally redundant and maximally redundant configurations. We find that for peeling sources above 1 Jy, the amplitude of the residual signal, and its variance, will be smaller than the contribution from thermal noise for the observing parameters proposed for upcoming EoR experiments, and that optimal subtraction of bright point sources will not be a limiting factor for EoR parameter estimation. We then use the formalism to provide an ab initio analytic derivation motivating the 'wedge' feature in the two-dimensional power spectrum, complementing previous discussion in the literature.« less

Consistent Parameter and Transfer Function Estimation using Context Free Grammars

NASA Astrophysics Data System (ADS)

Klotz, Daniel; Herrnegger, Mathew; Schulz, Karsten

2017-04-01

This contribution presents a method for the inference of transfer functions for rainfall-runoff models. Here, transfer functions are defined as parametrized (functional) relationships between a set of spatial predictors (e.g. elevation, slope or soil texture) and model parameters. They are ultimately used for estimation of consistent, spatially distributed model parameters from a limited amount of lumped global parameters. Additionally, they provide a straightforward method for parameter extrapolation from one set of basins to another and can even be used to derive parameterizations for multi-scale models [see: Samaniego et al., 2010]. Yet, currently an actual knowledge of the transfer functions is often implicitly assumed. As a matter of fact, for most cases these hypothesized transfer functions can rarely be measured and often remain unknown. Therefore, this contribution presents a general method for the concurrent estimation of the structure of transfer functions and their respective (global) parameters. Note, that by consequence an estimation of the distributed parameters of the rainfall-runoff model is also undertaken. The method combines two steps to achieve this. The first generates different possible transfer functions. The second then estimates the respective global transfer function parameters. The structural estimation of the transfer functions is based on the context free grammar concept. Chomsky first introduced context free grammars in linguistics [Chomsky, 1956]. Since then, they have been widely applied in computer science. But, to the knowledge of the authors, they have so far not been used in hydrology. Therefore, the contribution gives an introduction to context free grammars and shows how they can be constructed and used for the structural inference of transfer functions. This is enabled by new methods from evolutionary computation, such as grammatical evolution [O'Neill, 2001], which make it possible to exploit the constructed grammar as a search space for equations. The parametrization of the transfer functions is then achieved through a second optimization routine. The contribution explores different aspects of the described procedure through a set of experiments. These experiments can be divided into three categories: (1) The inference of transfer functions from directly measurable parameters; (2) The estimation of global parameters for given transfer functions from runoff data; and (3) The estimation of sets of completely unknown transfer functions from runoff data. The conducted tests reveal different potentials and limits of the procedure. In concrete it is shown that example (1) and (2) work remarkably well. Example (3) is much more dependent on the setup. In general, it can be said that in that case much more data is needed to derive transfer function estimations, even for simple models and setups. References: - Chomsky, N. (1956): Three Models for the Description of Language. IT IRETr. 2(3), p 113-124 - O'Neil, M. (2001): Grammatical Evolution. IEEE ToEC, Vol.5, No. 4 - Samaniego, L.; Kumar, R.; Attinger, S. (2010): Multiscale parameter regionalization of a grid-based hydrologic model at the mesoscale. WWR, Vol. 46, W05523, doi:10.1029/2008WR007327

A Bayesian approach to the modelling of α Cen A

NASA Astrophysics Data System (ADS)

Bazot, M.; Bourguignon, S.; Christensen-Dalsgaard, J.

2012-12-01

Determining the physical characteristics of a star is an inverse problem consisting of estimating the parameters of models for the stellar structure and evolution, and knowing certain observable quantities. We use a Bayesian approach to solve this problem for α Cen A, which allows us to incorporate prior information on the parameters to be estimated, in order to better constrain the problem. Our strategy is based on the use of a Markov chain Monte Carlo (MCMC) algorithm to estimate the posterior probability densities of the stellar parameters: mass, age, initial chemical composition, etc. We use the stellar evolutionary code ASTEC to model the star. To constrain this model both seismic and non-seismic observations were considered. Several different strategies were tested to fit these values, using either two free parameters or five free parameters in ASTEC. We are thus able to show evidence that MCMC methods become efficient with respect to more classical grid-based strategies when the number of parameters increases. The results of our MCMC algorithm allow us to derive estimates for the stellar parameters and robust uncertainties thanks to the statistical analysis of the posterior probability densities. We are also able to compute odds for the presence of a convective core in α Cen A. When using core-sensitive seismic observational constraints, these can rise above ˜40 per cent. The comparison of results to previous studies also indicates that these seismic constraints are of critical importance for our knowledge of the structure of this star.

Helioseismology: some current issues concerning model calibration

NASA Astrophysics Data System (ADS)

Gough, D. O.

2002-01-01

Aspects of helioseismic model calibration pertinent to asteroseismological inference are reviewed, with a view to establishing the uncertainties associated with some of the properties of the structure of distant stars that can be inferred from the asteroseismic data to be obtained by Eddington. It is shown that the seismic data to be accrued by Eddington will raise our ability to diagnose the structure of stars enormously, even though some previous estimates of the errors in the derived stellar parameters appear likely to have been somewhat optimistic, because the contribution from the imperfect knowledge of the underlying physics was not accounted for.

The global evolution of the primordial solar nebula

NASA Technical Reports Server (NTRS)

Ruden, S. P.; Lin, D. N. C.

1986-01-01

Complete radial, time-dependent calculations of the structure and evolution of the primordial solar nebula during the viscous diffusion stage are presented. The viscous stress is derived from analytic one-zone models of the vertical nebular structure based on detailed grain opacities. Comparisons with full numerical integrations indicate that the effective viscous alpha parameter is about 0.01. The evolution time of a minimum mass nebula is one-million yr or less. The flow pattern of fluid elements in the disk is examined and the implications the results have on the theory of the formation of the solar system are discussed.

Derivatives of Horn hypergeometric functions with respect to their parameters

NASA Astrophysics Data System (ADS)

Ancarani, L. U.; Del Punta, J. A.; Gasaneo, G.

2017-07-01

The derivatives of eight Horn hypergeometric functions [four Appell F1, F2, F3, and F4, and four (degenerate) confluent Φ1, Φ2, Ψ1, and Ξ1] with respect to their parameters are studied. The first derivatives are expressed, systematically, as triple infinite summations or, alternatively, as single summations of two-variable Kampé de Fériet functions. Taking advantage of previously established expressions for the derivative of the confluent or Gaussian hypergeometric functions, the generalization to the nth derivative of Horn's functions with respect to their parameters is rather straightforward in most cases; the results are expressed in terms of n + 2 infinite summations. Following a similar procedure, mixed derivatives are also treated. An illustration of the usefulness of the derivatives of F1, with respect to the first and third parameters, is given with the study of autoionization of atoms occurring as part of a post-collisional process. Their evaluation setting the Coulomb charge to zero provides the coefficients of a Born-like expansion of the interaction.

The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate

NASA Astrophysics Data System (ADS)

Czernek, Jiří; Pawlak, Tomasz; Potrzebowski, Marek J.; Brus, Jiří

2013-01-01

The 13C and 15N CPMAS SSNMR measurements were accompanied by the proper theoretical description of the solid-phase environment, as provided by the density functional theory in the pseudopotential plane-wave scheme, and employed in refining the atomic coordinates of the crystal structures of thiamine chloride hydrochloride and of its monohydrate. Thus, using the DFT functionals PBE, PW91 and RPBE, the SSNMR-consistent solid-phase structures of these compounds are derived from the geometrical optimization, which is followed by an assessment of the fits of the GIPAW-predicted values of the chemical shielding parameters to their experimental counterparts.

Team assembly mechanisms determine collaboration network structure and team performance.

PubMed

Guimerà, Roger; Uzzi, Brian; Spiro, Jarrett; Amaral, Luís A Nunes

2005-04-29

Agents in creative enterprises are embedded in networks that inspire, support, and evaluate their work. Here, we investigate how the mechanisms by which creative teams self-assemble determine the structure of these collaboration networks. We propose a model for the self-assembly of creative teams that has its basis in three parameters: team size, the fraction of newcomers in new productions, and the tendency of incumbents to repeat previous collaborations. The model suggests that the emergence of a large connected community of practitioners can be described as a phase transition. We find that team assembly mechanisms determine both the structure of the collaboration network and team performance for teams derived from both artistic and scientific fields.

Band Structure Simulations of the Photoinduced Changes in the MgB₂:Cr Films.

PubMed

Kityk, Iwan V; Fedorchuk, Anatolii O; Ozga, Katarzyna; AlZayed, Nasser S

2015-04-02

An approach for description of the photoinduced nonlinear optical effects in the superconducting MgB₂:Cr₂O₃ nanocrystalline film is proposed. It includes the molecular dynamics step-by-step optimization of the two separate crystalline phases. The principal role for the photoinduced nonlinear optical properties plays nanointerface between the two phases. The first modified layers possess a form of slightly modified perfect crystalline structure. The next layer is added to the perfect crystalline structure and the iteration procedure is repeated for the next layer. The total energy here is considered as a varied parameter. To avoid potential jumps on the borders we have carried out additional derivative procedure.

Regionally and seasonally differentiated primary production in the North Atlantic

NASA Astrophysics Data System (ADS)

Sathyendranath, Shubha; Longhurst, Alan; Caverhill, Carla M.; Platt, Trevor

1995-10-01

A bio-geochemical classification of the N. Atlantic Basin is presented according to which the basin is first divided into four primary algal domains: Polar, West-Wind, Trades and Coastal. These are in turn sub-divided into smaller provinces. The classification is based on differences in the physical environment which are likely to influence regional algal dynamics. The seasonally-differentiated parameters of the photosynthesis-light curve ( P-I curve) and parameters that define the vertical structure in chlorophyll profile are then established for each province, based on an analysis of an archive of over 6000 chlorophyll profiles, and over 1800 P-I curves. These are then combined with satellite-derived chlorophyll data for the N. Atlantic, and information on cloud cover, to compute primary production at the annual scale. using a model that computes spectral transmission of light underwater, and spectral, photosynthetic response of phytoplankton to available light. The results are compared with earlier, satellite-derived, estimates of basin-scale primary production.

Piroxicam derivatives THz classification

NASA Astrophysics Data System (ADS)

Sterczewski, Lukasz A.; Grzelczak, Michal P.; Nowak, Kacper; Szlachetko, Bogusław; Plinska, Stanislawa; Szczesniak-Siega, Berenika; Malinka, Wieslaw; Plinski, Edward F.

2016-02-01

In this paper we report a new approach to linking the terahertz spectral shapes of drug candidates having a similar molecular structure to their chemical and physical parameters. We examined 27 newly-synthesized derivatives of a well-known nonsteroidal anti-inflammatory drug Piroxicam used for treatment of inflammatory arthritis and chemoprevention of colon cancer. The testing was carried out by means of terahertz pulsed spectroscopy (TPS). Using chemometric techniques we evaluated their spectral similarity in the terahertz range and attempted to link the position on the principal component analysis (PCA) score map to the similarity of molecular descriptors. A simplified spectral model preserved 75% and 85.1% of the variance in 2 and 3 dimensions respectively, compared to the input 1137. We have found that in 85% of the investigated samples a similarity of the physical and chemical parameters corresponds to a similarity in the terahertz spectra. The effects of data preprocessing on the generated maps are also discussed. The technique presented can support the choice of the most promising drug candidates for clinical trials in pharmacological research.

Fluctuations of the partition function in the generalized random energy model with external field

NASA Astrophysics Data System (ADS)

Bovier, Anton; Klimovsky, Anton

2008-12-01

We study Derrida's generalized random energy model (GREM) in the presence of uniform external field. We compute the fluctuations of the ground state and of the partition function in the thermodynamic limit for all admissible values of parameters. We find that the fluctuations are described by a hierarchical structure which is obtained by a certain coarse graining of the initial hierarchical structure of the GREM with external field. We provide an explicit formula for the free energy of the model. We also derive some large deviation results providing an expression for the free energy in a class of models with Gaussian Hamiltonians and external field. Finally, we prove that the coarse-grained parts of the system emerging in the thermodynamic limit tend to have a certain optimal magnetization, as prescribed by the strength of the external field and by parameters of the GREM.

Predicting RNA pseudoknot folding thermodynamics

PubMed Central

Cao, Song; Chen, Shi-Jie

2006-01-01

Based on the experimentally determined atomic coordinates for RNA helices and the self-avoiding walks of the P (phosphate) and C4 (carbon) atoms in the diamond lattice for the polynucleotide loop conformations, we derive a set of conformational entropy parameters for RNA pseudoknots. Based on the entropy parameters, we develop a folding thermodynamics model that enables us to compute the sequence-specific RNA pseudoknot folding free energy landscape and thermodynamics. The model is validated through extensive experimental tests both for the native structures and for the folding thermodynamics. The model predicts strong sequence-dependent helix-loop competitions in the pseudoknot stability and the resultant conformational switches between different hairpin and pseudoknot structures. For instance, for the pseudoknot domain of human telomerase RNA, a native-like and a misfolded hairpin intermediates are found to coexist on the (equilibrium) folding pathways, and the interplay between the stabilities of these intermediates causes the conformational switch that may underlie a human telomerase disease. PMID:16709732

Process-Parameter-Dependent Optical and Structural Properties of ZrO2MgO Mixed-Composite Films Evaporated from the solid Solution

NASA Technical Reports Server (NTRS)

Sahoo, N. K.; Shapiro, A. P.

1998-01-01

The process-parameter-dependent optical and structural properties of ZrO2MgO mixed-composite material have been investigated. Optical properties were derived from spectrophotometric measurements. By use of atomic force microscopy, x-ray diffraction analysis, and energy-dispersive x-ray (EDX) analysis, the surface morphology, grain size distributions, crystallographic phases, and process-dependent material composition of films have been investigated. EDX analysis made evident the correlation between the oxygen enrichment in the films prepared at a high level of oxygen pressure and the very low refractive index. Since oxygen pressure can be dynamically varied during a deposition process, coatings constructed of suitable mixed-composite thin films can benefit from continuous modulation of the index of refraction. A step modulation approach is used to develop various multilayer-equivalent thin-film devices.

Random blebbing motion: A simple model linking cell structural properties to migration characteristics.

PubMed

Woolley, Thomas E; Gaffney, Eamonn A; Goriely, Alain

2017-07-01

If the plasma membrane of a cell is able to delaminate locally from its actin cortex, a cellular bleb can be produced. Blebs are pressure-driven protrusions, which are noteworthy for their ability to produce cellular motion. Starting from a general continuum mechanics description, we restrict ourselves to considering cell and bleb shapes that maintain approximately spherical forms. From this assumption, we obtain a tractable algebraic system for bleb formation. By including cell-substrate adhesions, we can model blebbing cell motility. Further, by considering mechanically isolated blebbing events, which are randomly distributed over the cell, we can derive equations linking the macroscopic migration characteristics to the microscopic structural parameters of the cell. This multiscale modeling framework is then used to provide parameter estimates, which are in agreement with current experimental data. In summary, the construction of the mathematical model provides testable relationships between the bleb size and cell motility.

Analysis of a Segmented Annular Coplanar Capacitive Tilt Sensor with Increased Sensitivity.

PubMed

Guo, Jiahao; Hu, Pengcheng; Tan, Jiubin

2016-01-21

An investigation of a segmented annular coplanar capacitor is presented. We focus on its theoretical model, and a mathematical expression of the capacitance value is derived by solving a Laplace equation with Hankel transform. The finite element method is employed to verify the analytical result. Different control parameters are discussed, and each contribution to the capacitance value of the capacitor is obtained. On this basis, we analyze and optimize the structure parameters of a segmented coplanar capacitive tilt sensor, and three models with different positions of the electrode gap are fabricated and tested. The experimental result shows that the model (whose electrode-gap position is 10 mm from the electrode center) realizes a high sensitivity: 0.129 pF/° with a non-linearity of <0.4% FS (full scale of ± 40°). This finding offers plenty of opportunities for various measurement requirements in addition to achieving an optimized structure in practical design.

Structural Studies of CH_3SiF_2-X (x = Nco, Cl) by Microwave Spectroscopy

NASA Astrophysics Data System (ADS)

Guirgis, Gamil A.; Gause, Korreda K.; Seifert, Nathan A.; Zaleski, Daniel P.; Pate, Brooks H.; Palmer, Michael H.; Peebles, Rebecca A.; Peebles, Sean A.; Elmuti, Lena F.; Obenchain, Daniel A.

2012-06-01

The structures of CH_3SiF_2-NCO and CH_3SiF_2-Cl have been studied by molecular rotational spectroscopy in the 6.5-18 GHz band. The rotational spectrum was measured by cavity Fourier transform microwave (FTMW) and chirped-pulse FTMW spectroscopy. The experiment targeted the study of CH_3SiF_2-NCO, but CH_3SiF_2-Cl was also observed as an impurity. Due to the dynamic range achieved on these spectra, all isotopologs with natural abundance ≥0.2% were assigned, which includes two doubly-substituted isotopologs for the chloride (29Si/37Cl and 30Si/37Cl). Strategies for obtaining the molecular structure for these two molecules using either a Kraitchman analysis (to obtain a partial substitution structure) or r_0 analysis (with additional constraints on the structure supplied by the theoretical structure) will be discussed. Derived structural parameters for the CH_3-SiF_2-X base structure are the same for the two compounds. The hyperfine and internal rotation effects in the spectra have been analyzed for all isotopologs and the Hamiltonian parameters are in very good agreement with ab initio results. The barriers to methyl group internal rotation for the two compounds 446(50) cm-1 and 463(3) cm-1 and are independent of the isotopic structure of the heavy atom frame.

Time domain diffuse optical spectroscopy: In vivo quantification of collagen in breast tissue

NASA Astrophysics Data System (ADS)

Taroni, Paola; Pifferi, Antonio; Quarto, Giovanna; Farina, Andrea; Ieva, Francesca; Paganoni, Anna Maria; Abbate, Francesca; Cassano, Enrico; Cubeddu, Rinaldo

2015-05-01

Time-resolved diffuse optical spectroscopy provides non-invasively the optical characterization of highly diffusive media, such as biological tissues. Light pulses are injected into the tissue and the effects of light propagation on re-emitted pulses are interpreted with the diffusion theory to assess simultaneously tissue absorption and reduced scattering coefficients. Performing spectral measurements, information on tissue composition and structure is derived applying the Beer law to the measured absorption and an empiric approximation to Mie theory to the reduced scattering. The absorption properties of collagen powder were preliminarily measured in the range of 600-1100 nm using a laboratory set-up for broadband time-resolved diffuse optical spectroscopy. Optical projection images were subsequently acquired in compressed breast geometry on 218 subjects, either healthy or bearing breast lesions, using a portable instrument for optical mammography that operates at 7 wavelengths selected in the range 635-1060 nm. For all subjects, tissue composition was estimated in terms of oxy- and deoxy-hemoglobin, water, lipids, and collagen. Information on tissue microscopic structure was also derived. Good correlation was obtained between mammographic breast density (a strong risk factor for breast cancer) and an optical index based on collagen content and scattering power (that accounts mostly for tissue collagen). Logistic regression applied to all optically derived parameters showed that subjects at high risk for developing breast cancer for their high breast density can effectively be identified based on collagen content and scattering parameters. Tissue composition assessed in breast lesions with a perturbative approach indicated that collagen and hemoglobin content are significantly higher in malignant lesions than in benign ones.

Invariant models in the inversion of gravity and magnetic fields and their derivatives

NASA Astrophysics Data System (ADS)

Ialongo, Simone; Fedi, Maurizio; Florio, Giovanni

2014-11-01

In potential field inversion problems we usually solve underdetermined systems and realistic solutions may be obtained by introducing a depth-weighting function in the objective function. The choice of the exponent of such power-law is crucial. It was suggested to determine it from the field-decay due to a single source-block; alternatively it has been defined as the structural index of the investigated source distribution. In both cases, when k-order derivatives of the potential field are considered, the depth-weighting exponent has to be increased by k with respect that of the potential field itself, in order to obtain consistent source model distributions. We show instead that invariant and realistic source-distribution models are obtained using the same depth-weighting exponent for the magnetic field and for its k-order derivatives. A similar behavior also occurs in the gravity case. In practice we found that the depth weighting-exponent is invariant for a given source-model and equal to that of the corresponding magnetic field, in the magnetic case, and of the 1st derivative of the gravity field, in the gravity case. In the case of the regularized inverse problem, with depth-weighting and general constraints, the mathematical demonstration of such invariance is difficult, because of its non-linearity, and of its variable form, due to the different constraints used. However, tests performed on a variety of synthetic cases seem to confirm the invariance of the depth-weighting exponent. A final consideration regards the role of the regularization parameter; we show that the regularization can severely affect the depth to the source because the estimated depth tends to increase proportionally with the size of the regularization parameter. Hence, some care is needed in handling the combined effect of the regularization parameter and depth weighting.

A statistical survey of heat input parameters into the cusp thermosphere

NASA Astrophysics Data System (ADS)

Moen, J. I.; Skjaeveland, A.; Carlson, H. C.

2017-12-01

Based on three winters of observational data, we present those ionosphere parameters deemed most critical to realistic space weather ionosphere and thermosphere representation and prediction, in regions impacted by variability in the cusp. The CHAMP spacecraft revealed large variability in cusp thermosphere densities, measuring frequent satellite drag enhancements, up to doublings. The community recognizes a clear need for more realistic representation of plasma flows and electron densities near the cusp. Existing average-value models produce order of magnitude errors in these parameters, resulting in large under estimations of predicted drag. We fill this knowledge gap with statistics-based specification of these key parameters over their range of observed values. The EISCAT Svalbard Radar (ESR) tracks plasma flow Vi , electron density Ne, and electron, ion temperatures Te, Ti , with consecutive 2-3 minute windshield-wipe scans of 1000x500 km areas. This allows mapping the maximum Ti of a large area within or near the cusp with high temporal resolution. In magnetic field-aligned mode the radar can measure high-resolution profiles of these plasma parameters. By deriving statistics for Ne and Ti , we enable derivation of thermosphere heating deposition under background and frictional-drag-dominated magnetic reconnection conditions. We separate our Ne and Ti profiles into quiescent and enhanced states, which are not closely correlated due to the spatial structure of the reconnection foot point. Use of our data-based parameter inputs can make order of magnitude corrections to input data driving thermosphere models, enabling removal of previous two fold drag errors.

Rotor Position Sensorless Control and Its Parameter Sensitivity of Permanent Magnet Motor Based on Model Reference Adaptive System

NASA Astrophysics Data System (ADS)

Ohara, Masaki; Noguchi, Toshihiko

This paper describes a new method for a rotor position sensorless control of a surface permanent magnet synchronous motor based on a model reference adaptive system (MRAS). This method features the MRAS in a current control loop to estimate a rotor speed and position by using only current sensors. This method as well as almost all the conventional methods incorporates a mathematical model of the motor, which consists of parameters such as winding resistances, inductances, and an induced voltage constant. Hence, the important thing is to investigate how the deviation of these parameters affects the estimated rotor position. First, this paper proposes a structure of the sensorless control applied in the current control loop. Next, it proves the stability of the proposed method when motor parameters deviate from the nominal values, and derives the relationship between the estimated position and the deviation of the parameters in a steady state. Finally, some experimental results are presented to show performance and effectiveness of the proposed method.

Estimation of parameters in rational reaction rates of molecular biological systems via weighted least squares

NASA Astrophysics Data System (ADS)

Wu, Fang-Xiang; Mu, Lei; Shi, Zhong-Ke

2010-01-01

The models of gene regulatory networks are often derived from statistical thermodynamics principle or Michaelis-Menten kinetics equation. As a result, the models contain rational reaction rates which are nonlinear in both parameters and states. It is challenging to estimate parameters nonlinear in a model although there have been many traditional nonlinear parameter estimation methods such as Gauss-Newton iteration method and its variants. In this article, we develop a two-step method to estimate the parameters in rational reaction rates of gene regulatory networks via weighted linear least squares. This method takes the special structure of rational reaction rates into consideration. That is, in the rational reaction rates, the numerator and the denominator are linear in parameters. By designing a special weight matrix for the linear least squares, parameters in the numerator and the denominator can be estimated by solving two linear least squares problems. The main advantage of the developed method is that it can produce the analytical solutions to the estimation of parameters in rational reaction rates which originally is nonlinear parameter estimation problem. The developed method is applied to a couple of gene regulatory networks. The simulation results show the superior performance over Gauss-Newton method.

A Stochastic Model for Detecting Overlapping and Hierarchical Community Structure

PubMed Central

Cao, Xiaochun; Wang, Xiao; Jin, Di; Guo, Xiaojie; Tang, Xianchao

2015-01-01

Community detection is a fundamental problem in the analysis of complex networks. Recently, many researchers have concentrated on the detection of overlapping communities, where a vertex may belong to more than one community. However, most current methods require the number (or the size) of the communities as a priori information, which is usually unavailable in real-world networks. Thus, a practical algorithm should not only find the overlapping community structure, but also automatically determine the number of communities. Furthermore, it is preferable if this method is able to reveal the hierarchical structure of networks as well. In this work, we firstly propose a generative model that employs a nonnegative matrix factorization (NMF) formulization with a l2,1 norm regularization term, balanced by a resolution parameter. The NMF has the nature that provides overlapping community structure by assigning soft membership variables to each vertex; the l2,1 regularization term is a technique of group sparsity which can automatically determine the number of communities by penalizing too many nonempty communities; and hence the resolution parameter enables us to explore the hierarchical structure of networks. Thereafter, we derive the multiplicative update rule to learn the model parameters, and offer the proof of its correctness. Finally, we test our approach on a variety of synthetic and real-world networks, and compare it with some state-of-the-art algorithms. The results validate the superior performance of our new method. PMID:25822148

Propagation properties of cylindrical sinc Gaussian beam

NASA Astrophysics Data System (ADS)

Eyyuboğlu, Halil T.; Bayraktar, Mert

2016-09-01

We investigate the propagation properties of cylindrical sinc Gaussian beam in turbulent atmosphere. Since an analytic solution is hardly derivable, the study is carried out with the aid of random phase screens. Evolutions of the beam intensity profile, beam size and kurtosis parameter are analysed. It is found that on the source plane, cylindrical sinc Gaussian beam has a dark hollow appearance, where the side lobes also start to emerge with increase in width parameter and Gaussian source size. During propagation, beams with small width and Gaussian source size exhibit off-axis behaviour, losing the dark hollow shape, accumulating the intensity asymmetrically on one side, whereas those with large width and Gaussian source size retain dark hollow appearance even at long propagation distances. It is seen that the beams with large widths expand more in beam size than the ones with small widths. The structure constant values chosen do not seem to alter this situation. The kurtosis parameters of the beams having small widths are seen to be larger than the ones with the small widths. Again the choice of the structure constant does not change this trend.

Structural investigations of human hairs by spectrally resolved ellipsometry

NASA Astrophysics Data System (ADS)

Schulz, Benjamin; Chan, D.; Ruebhausen, M.; Wessel, S.; Wepf, R.

2006-03-01

Human hair is a biological layered system composed of two major layers, the cortex and the cuticle. We show spectrally resolved ellipsometry measurements of the ellipsometric parameters ψ and δ of single human hairs. The spectra reflect the layered nature of hair and the optical anisotropy of the hair’s structure. In addition, measurements on strands of human hair show a high reproducibility of the ellipsometric parameters for different hair fiber bundles from the same person. Based on the measurements, we develop a model of the dielectric function of hair that explains the spectra. This model includes the dielectric properties of the cuticle and cortex as well as their associated layer thicknesses. In addition, surface roughness effects modelled by a roughness layer with an complex refractive index given by an effective medium approach can have a significant effect on the measurements. We derive values for the parameters of the cuticle surface roughness layer of the thickness dACu= 273-360 nm and the air inclusion fA= 0.6 -5.7%. [1] accepted for publication in J. Biomed Opt., 2005

A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation

NASA Astrophysics Data System (ADS)

Saez, David Adrian; Vöhringer-Martinez, Esteban

2015-10-01

S-Adenosylmethionine (AdoMet) is involved in many biological processes as cofactor in enzymes transferring its sulfonium methyl group to various substrates. Additionally, it is used as drug and nutritional supplement to reduce the pain in osteoarthritis and against depression. Due to the biological relevance of AdoMet it has been part of various computational simulation studies and will also be in the future. However, to our knowledge no rigorous force field parameter development for its simulation in biological systems has been reported. Here, we use electronic structure calculations combined with molecular dynamics simulations in explicit solvent to develop force field parameters compatible with the AMBER99 force field. Additionally, we propose new dynamic Hirshfeld-I atomic charges which are derived from the polarized electron density of AdoMet in aqueous solution to describe its electrostatic interactions in biological systems. The validation of the force field parameters and the atomic charges is performed against experimental interproton NOE distances of AdoMet in aqueous solution and crystal structures of AdoMet in the cavity of three representative proteins.

ThMn12-type phases for magnets with low rare-earth content: Crystal-field analysis of the full magnetization process.

PubMed

Tereshina, I S; Kostyuchenko, N V; Tereshina-Chitrova, E A; Skourski, Y; Doerr, M; Pelevin, I A; Zvezdin, A K; Paukov, M; Havela, L; Drulis, H

2018-02-26

Rare-earth (R)-iron alloys are a backbone of permanent magnets. Recent increase in price of rare earths has pushed the industry to seek ways to reduce the R-content in the hard magnetic materials. For this reason strong magnets with the ThMn 12  type of structure came into focus. Functional properties of R(Fe,T) 12 (T-element stabilizes the structure) compounds or their interstitially modified derivatives, R(Fe,T) 12 -X (X is an atom of hydrogen or nitrogen) are determined by the crystal-electric-field (CEF) and exchange interaction (EI) parameters. We have calculated the parameters using high-field magnetization data. We choose the ferrimagnetic Tm-containing compounds, which are most sensitive to magnetic field and demonstrate that TmFe 11 Ti-H reaches the ferromagnetic state in the magnetic field of 52 T. Knowledge of exact CEF and EI parameters and their variation in the compounds modified by the interstitial atoms is a cornerstone of the quest for hard magnetic materials with low rare-earth content.

DOE Office of Scientific and Technical Information (OSTI.GOV)

EL-Shamy, E. F., E-mail: emadel-shamy@hotmail.com; Department of Physics, College of Science, King Khalid University, P.O. 9004, Abha; Al-Asbali, A. M., E-mail: aliaa-ma@hotmail.com

A theoretical investigation is carried out to study the propagation and the head-on collision of dust-acoustic (DA) shock waves in a strongly coupled dusty plasma consisting of negative dust fluid, Maxwellian distributed electrons and ions. Applying the extended Poincaré–Lighthill–Kuo method, a couple of Korteweg–deVries–Burgers equations for describing DA shock waves are derived. This study is a first attempt to deduce the analytical phase shifts of DA shock waves after collision. The impacts of physical parameters such as the kinematic viscosity, the unperturbed electron-to-dust density ratio, parameter determining the effect of polarization force, the ion-to-electron temperature ratio, and the effective dustmore » temperature-to-ion temperature ratio on the structure and the collision of DA shock waves are examined. In addition, the results reveal the increase of the strength and the steepness of DA shock waves as the above mentioned parameters increase, which in turn leads to the increase of the phase shifts of DA shock waves after collision. The present model may be useful to describe the structure and the collision of DA shock waves in space and laboratory dusty plasmas.« less

Flexible polyurethane foam modelling and identification of viscoelastic parameters for automotive seating applications

NASA Astrophysics Data System (ADS)

Deng, R.; Davies, P.; Bajaj, A. K.

2003-05-01

A hereditary model and a fractional derivative model for the dynamic properties of flexible polyurethane foams used in automotive seat cushions are presented. Non-linear elastic and linear viscoelastic properties are incorporated into these two models. A polynomial function of compression is used to represent the non-linear elastic behavior. The viscoelastic property is modelled by a hereditary integral with a relaxation kernel consisting of two exponential terms in the hereditary model and by a fractional derivative term in the fractional derivative model. The foam is used as the only viscoelastic component in a foam-mass system undergoing uniaxial compression. One-term harmonic balance solutions are developed to approximate the steady state response of the foam-mass system to the harmonic base excitation. System identification procedures based on the direct non-linear optimization and a sub-optimal method are formulated to estimate the material parameters. The effects of the choice of the cost function, frequency resolution of data and imperfections in experiments are discussed. The system identification procedures are also applied to experimental data from a foam-mass system. The performances of the two models for data at different compression and input excitation levels are compared, and modifications to the structure of the fractional derivative model are briefly explored. The role of the viscous damping term in both types of model is discussed.

Parameter optimization on the convergence surface of path simulations

NASA Astrophysics Data System (ADS)

Chandrasekaran, Srinivas Niranj

Computational treatments of protein conformational changes tend to focus on the trajectories themselves, despite the fact that it is the transition state structures that contain information about the barriers that impose multi-state behavior. PATH is an algorithm that computes a transition pathway between two protein crystal structures, along with the transition state structure, by minimizing the Onsager-Machlup action functional. It is rapid but depends on several unknown input parameters whose range of different values can potentially generate different transition-state structures. Transition-state structures arising from different input parameters cannot be uniquely compared with those generated by other methods. I outline modifications that I have made to the PATH algorithm that estimates these input parameters in a manner that circumvents these difficulties, and describe two complementary tests that validate the transition-state structures found by the PATH algorithm. First, I show that although the PATH algorithm and two other approaches to computing transition pathways produce different low-energy structures connecting the initial and final ground-states with the transition state, all three methods agree closely on the configurations of their transition states. Second, I show that the PATH transition states are close to the saddle points of free-energy surfaces connecting initial and final states generated by replica-exchange Discrete Molecular Dynamics simulations. I show that aromatic side-chain rearrangements create similar potential energy barriers in the transition-state structures identified by PATH for a signaling protein, a contractile protein, and an enzyme. Finally, I observed, but cannot account for, the fact that trajectories obtained for all-atom and Calpha-only simulations identify transition state structures in which the Calpha atoms are in essentially the same positions. The consistency between transition-state structures derived by different algorithms for unrelated protein systems argues that although functionally important protein conformational change trajectories are to a degree stochastic, they nonetheless pass through a well-defined transition state whose detailed structural properties can rapidly be identified using PATH. In the end, I outline the strategies that could enhance the efficiency and applicability of PATH.

Determination and importance of temperature dependence of retention coefficient (RPHPLC) in QSAR model of nitrazepams' partition coefficient in bile acid micelles.

PubMed

Posa, Mihalj; Pilipović, Ana; Lalić, Mladena; Popović, Jovan

2011-02-15

Linear dependence between temperature (t) and retention coefficient (k, reversed phase HPLC) of bile acids is obtained. Parameters (a, intercept and b, slope) of the linear function k=f(t) highly correlate with bile acids' structures. Investigated bile acids form linear congeneric groups on a principal component (calculated from k=f(t)) score plot that are in accordance with conformations of the hydroxyl and oxo groups in a bile acid steroid skeleton. Partition coefficient (K(p)) of nitrazepam in bile acids' micelles is investigated. Nitrazepam molecules incorporated in micelles show modified bioavailability (depo effect, higher permeability, etc.). Using multiple linear regression method QSAR models of nitrazepams' partition coefficient, K(p) are derived on the temperatures of 25°C and 37°C. For deriving linear regression models on both temperatures experimentally obtained lipophilicity parameters are included (PC1 from data k=f(t)) and in silico descriptors of the shape of a molecule while on the higher temperature molecular polarisation is introduced. This indicates the fact that the incorporation mechanism of nitrazepam in BA micelles changes on the higher temperatures. QSAR models are derived using partial least squares method as well. Experimental parameters k=f(t) are shown to be significant predictive variables. Both QSAR models are validated using cross validation and internal validation method. PLS models have slightly higher predictive capability than MLR models. Copyright © 2010 Elsevier B.V. All rights reserved.

Further along the Road Less Traveled: AMBER ff15ipq, an Original Protein Force Field Built on a Self-Consistent Physical Model

PubMed Central

2016-01-01

We present the AMBER ff15ipq force field for proteins, the second-generation force field developed using the Implicitly Polarized Q (IPolQ) scheme for deriving implicitly polarized atomic charges in the presence of explicit solvent. The ff15ipq force field is a complete rederivation including more than 300 unique atomic charges, 900 unique torsion terms, 60 new angle parameters, and new atomic radii for polar hydrogens. The atomic charges were derived in the context of the SPC/Eb water model, which yields more-accurate rotational diffusion of proteins and enables direct calculation of nuclear magnetic resonance (NMR) relaxation parameters from molecular dynamics simulations. The atomic radii improve the accuracy of modeling salt bridge interactions relative to contemporary fixed-charge force fields, rectifying a limitation of ff14ipq that resulted from its use of pair-specific Lennard-Jones radii. In addition, ff15ipq reproduces penta-alanine J-coupling constants exceptionally well, gives reasonable agreement with NMR relaxation rates, and maintains the expected conformational propensities of structured proteins/peptides, as well as disordered peptides—all on the microsecond (μs) time scale, which is a critical regime for drug design applications. These encouraging results demonstrate the power and robustness of our automated methods for deriving new force fields. All parameters described here and the mdgx program used to fit them are included in the AmberTools16 distribution. PMID:27399642

Synthesis, characterization, crystal structure and quantum chemical investigations of three novel coumarin-benzenesulfonohydrazide derivatives

NASA Astrophysics Data System (ADS)

Chethan Prathap, K. N.; Lokanath, N. K.

2018-04-01

Coumarin derivatives are an important class of heterocyclic compounds due to their physical and biological properties. Coumarin derivatives have been identified with many significant electro-optical properties and biological activities. Three novel coumarin derivatives containing benzene sulfonohydrazide group were synthesized by condensation reaction. The synthesized compounds were characterized by various spectroscopic techniques (Mass, 1H/13C NMR and FTIR). Thermal and optical properties were investigated by thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and UV-Vis spectroscopic studies. Finally their structures were confirmed by single crystal X-ray diffraction (XRD) studies. The three compounds exhibit diverse intermolecular interactions, as observed by the crystal packing and Hirshfeld surface analysis. Further, their structures were optimized by density functional theory (DFT) calculations using B3LYP hybrid functionals with 6-311G+(d,p) level basis set. The Mulliken charge, molecular electrostatic potential (MEP), frontier molecular orbitals (HOMO-LUMO) were investigated. The experimentally determined parameters were compared with those calculated theoretically and they complement each other with a very good correlation. The transitions among the molecular orbitals were investigated using time-dependent density functional theory (TD-DFT) and the electronic absorption spectra obtained showed very good agreement with the experimentally measured UV-Vis spectra. Furthermore, non-linear optical (NLO) properties were investigated by calculating polarizabilities and hyperpolarizabilities. All three compounds exhibit significantly high hyperpolarizabilities compared to the reference material urea, which makes them potential candidates for NLO applications.

QSAR and molecular graphics analysis of N2-phenylguanines as inhibitors of herpes simplex virus thymidine kinases.

PubMed

Gaudio, A C; Richards, W G; Takahata, Y

2000-02-01

A quantitative structure-activity relationship study of N2-(substituted)-phenylguanines (PHG) as inhibitors of herpes simplex virus thymidine kinase (HSV TK) was performed. The activity of a set of PHG derivatives were analyzed against the thymidine kinase of herpes simplex virus types 1 (HSV1 TK) and 2 (HSV2 TK). Classic and calculated physicochemical parameters were included in the analysis. The results showed that there is an important difference in the activity of the meta substituted PHG derivatives against HSV1 TK and HSV2 TK. The activity of the meta derivatives against HSV2 TK is influenced by a steric effect, which is not observed against HSV1 TK. The superposition of the three-dimensional structures of the active sites of HSV1 TK (crystal structure) and HSV2 TK (homology model) revealed that the amino acid Ile97 is located near the meta position in the HSV1 TK active site, whereas the amino acid Leu97 is located near the meta position in the HSV2 TK active site. This single difference in the active sites of both enzymes can explain the source of the steric effect and serves as an indication that our previously proposed binding mode for the PHG derivatives is plausible. However, another observed mutation in the active site region, Ala168 by Ser168, suggests that an alternative binding mode, similar to that of ganciclovir, could be possible.

Anti-trypanosomal activities and structural chemical properties of selected compound classes.

PubMed

Ponte-Sucre, Alicia; Bruhn, Heike; Schirmeister, Tanja; Cecil, Alexander; Albert, Christian R; Buechold, Christian; Tischer, Maximilian; Schlesinger, Susanne; Goebel, Tim; Fuß, Antje; Mathein, Daniela; Merget, Benjamin; Sotriffer, Christoph A; Stich, August; Krohne, Georg; Engstler, Markus; Bringmann, Gerhard; Holzgrabe, Ulrike

2015-02-01

Potent compounds do not necessarily make the best drugs in the market. Consequently, with the aim to describe tools that may be fundamental for refining the screening of candidates for animal and preclinical studies and further development, molecules of different structural classes synthesized within the frame of a broad screening platform were evaluated for their trypanocidal activities, cytotoxicities against murine macrophages J774.1 and selectivity indices, as well as for their ligand efficiencies and structural chemical properties. To advance into their modes of action, we also describe the morphological and ultrastructural changes exerted by selected members of each compound class on the parasite Trypanosoma brucei. Our data suggest that the potential organelles targeted are either the flagellar pocket (compound 77, N-Arylpyridinium salt; 15, amino acid derivative with piperazine moieties), the endoplasmic reticulum membrane systems (37, bisquaternary bisnaphthalimide; 77, N-Arylpyridinium salt; 68, piperidine derivative), or mitochondria and kinetoplasts (88, N-Arylpyridinium salt; 68, piperidine derivative). Amino acid derivatives with fumaric acid and piperazine moieties (4, 15) weakly inhibiting cysteine proteases seem to preferentially target acidic compartments. Our results suggest that ligand efficiency indices may be helpful to learn about the relationship between potency and chemical characteristics of the compounds. Interestingly, the correlations found between the physico-chemical parameters of the selected compounds and those of commercial molecules that target specific organelles indicate that our rationale might be helpful to drive compound design toward high activities and acceptable pharmacokinetic properties for all compound families.

QuickFF: A program for a quick and easy derivation of force fields for metal-organic frameworks from ab initio input.

PubMed

Vanduyfhuys, Louis; Vandenbrande, Steven; Verstraelen, Toon; Schmid, Rochus; Waroquier, Michel; Van Speybroeck, Veronique

2015-05-15

QuickFF is a software package to derive accurate force fields for isolated and complex molecular systems in a quick and easy manner. Apart from its general applicability, the program has been designed to generate force fields for metal-organic frameworks in an automated fashion. The force field parameters for the covalent interaction are derived from ab initio data. The mathematical expression of the covalent energy is kept simple to ensure robustness and to avoid fitting deficiencies as much as possible. The user needs to produce an equilibrium structure and a Hessian matrix for one or more building units. Afterward, a force field is generated for the system using a three-step method implemented in QuickFF. The first two steps of the methodology are designed to minimize correlations among the force field parameters. In the last step, the parameters are refined by imposing the force field parameters to reproduce the ab initio Hessian matrix in Cartesian coordinate space as accurate as possible. The method is applied on a set of 1000 organic molecules to show the easiness of the software protocol. To illustrate its application to metal-organic frameworks (MOFs), QuickFF is used to determine force fields for MIL-53(Al) and MOF-5. For both materials, accurate force fields were already generated in literature but they requested a lot of manual interventions. QuickFF is a tool that can easily be used by anyone with a basic knowledge of performing ab initio calculations. As a result, accurate force fields are generated with minimal effort. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Membership and Dynamical Parameters of the Open Cluster NGC 1039

NASA Astrophysics Data System (ADS)

Wang, Jiaxin; Ma, Jun; Wu, Zhenyu; Zhou, Xu

2017-11-01

In this paper, we analyze the open cluster NGC 1039. This young open cluster is observed as a part of Beijing-Arizona-Taiwan-Connecticut Multicolor Sky Survey. Combining our observations with the Sloan Digital Sky Survey photometric data, we employ the Padova stellar model and the zero-age main-sequence curve to the data to derive a reddening, E(B-V)=0.10+/- 0.02, and a distance modulus, {(m-M)}0=8.4+/- 0.2, for NGC 1039. The photometric membership probabilities of stars in the region of NGC 1039 are derived using the spectral energy distribution-fitting method. According to the membership probabilities ({P}{SED}) obtained here, 582 stars are cluster members with {P}{SED} larger than 60%. In addition, we determine the structural parameters of NGC 1039 by fitting its radial density profile with the King model. These parameters are a core radius, {R}{{c}}=4.44+/- 1.31 {pc}; a tidal radius, {R}{{t}}=13.57+/- 4.85 {pc}; and a concentration parameter of {C}0={log}({R}{{t}}/{R}{{c}})=0.49+/- 0.20. We also fit the observed mass function of NGC 1039 with masses from 0.3 {M}⊙ to 1.65 {M}⊙ with a power-law function {{Φ }}(m)\\propto {m}α to derive its slopes of mass functions of different spatial regions. The results obtained here show that the slope of the mass function of NGC 1039 is flatter in the central regions (α = 0.117), becomes steeper at larger radii (α = -2.878), and breaks at {m}{break}≈ 0.80 {M}⊙ . In particular, for the first time, our results show that the mass segregation appears in NGC 1039.

Modeling of the dolphin's clicking sound source: The influence of the critical parameters

NASA Astrophysics Data System (ADS)

Dubrovsky, N. A.; Gladilin, A.; Møhl, B.; Wahlberg, M.

2004-07-01

A physical and a mathematical models of the dolphin’s source of echolocation clicks have been recently proposed. The physical model includes a bottle of pressurized air connected to the atmosphere with an underwater rubber tube. A compressing rubber ring is placed on the underwater portion of the tube. The ring blocks the air jet passing through the tube from the bottle. This ring can be brought into self-oscillation by the air jet. In the simplest case, the ring displacement follows a repeated triangular waveform. Because the acoustic pressure gradient is proportional to the second time derivative of the displacement, clicks arise at the bends of the displacement waveform. The mathematical model describes the dipole oscillations of a sphere “frozen” in the ring and calculates the waveform and the sound pressure of the generated clicks. The critical parameters of the mathematical model are the radius of the sphere and the peak value and duration of the triangular displacement curve. This model allows one to solve both the forward (deriving the properties of acoustic clicks from the known source parameters) and the inverse (calculating the source parameters from the acoustic data) problems. Data from click records of Odontocetes were used to derive both the displacement waveforms and the size of the “frozen sphere” or a structure functionally similar to it. The mathematical model predicts a maximum source level of up to 235 dB re 1 μPa at 1-m range when using a 5-cm radius of the “frozen” sphere and a 4-mm maximal displacement. The predicted sound pressure level is similar to that of the clicks produced by Odontocetest.

Studies into the averaging problem: Macroscopic gravity and precision cosmology

NASA Astrophysics Data System (ADS)

Wijenayake, Tharake S.

2016-08-01

With the tremendous improvement in the precision of available astrophysical data in the recent past, it becomes increasingly important to examine some of the underlying assumptions behind the standard model of cosmology and take into consideration nonlinear and relativistic corrections which may affect it at percent precision level. Due to its mathematical rigor and fully covariant and exact nature, Zalaletdinov's macroscopic gravity (MG) is arguably one of the most promising frameworks to explore nonlinearities due to inhomogeneities in the real Universe. We study the application of MG to precision cosmology, focusing on developing a self-consistent cosmology model built on the averaging framework that adequately describes the large-scale Universe and can be used to study real data sets. We first implement an algorithmic procedure using computer algebra systems to explore new exact solutions to the MG field equations. After validating the process with an existing isotropic solution, we derive a new homogeneous, anisotropic and exact solution. Next, we use the simplest (and currently only) solvable homogeneous and isotropic model of MG and obtain an observable function for cosmological expansion using some reasonable assumptions on light propagation. We find that the principal modification to the angular diameter distance is through the change in the expansion history. We then linearize the MG field equations and derive a framework that contains large-scale structure, but the small scale inhomogeneities have been smoothed out and encapsulated into an additional cosmological parameter representing the averaging effect. We derive an expression for the evolution of the density contrast and peculiar velocities and integrate them to study the growth rate of large-scale structure. We find that increasing the magnitude of the averaging term leads to enhanced growth at late times. Thus, for the same matter content, the growth rate of large scale structure in the MG model is stronger than that of the standard model. Finally, we constrain the MG model using Cosmic Microwave Background temperature anisotropy data, the distance to supernovae data, the galaxy power spectrum, the weak lensing tomography shear-shear cross-correlations and the baryonic acoustic oscillations. We find that for this model the averaging density parameter is very small and does not cause any significant shift in the other cosmological parameters. However, it can lead to increased errors on some cosmological parameters such as the Hubble constant and the amplitude of the linear matter spectrum at the scale of 8h. {-1}Mpc. Further studiesare needed to explore other solutions and models of MG as well as their effects on precision cosmology.

Electronic structure, elasticity, bonding features and mechanical behaviour of zinc intermetallics: A DFT study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fatima, Bushra, E-mail: bushrafatima25@gmail.com; Acharya, Nikita; Sanyal, Sankar P.

2016-05-06

The structural stability, electronic structure, elastic and mechanical properties of TiZn and ZrZn intermetallics have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation for exchange and correlation potentials. The various structural parameters, such as lattice constant (a{sub 0}), bulk modulus (B), and its pressure derivative (B’) are analysed and compared. The investigation of elastic constants affirm that both TiZn and ZrZn are elastically stable in CsCl (B{sub 2} phase) structure. The electronic structures have been analysed quantitatively from the band structure which reveals the metallic nature of these compounds. To better illustratemore » the nature of bonding and charge transfer, we have also studied the Fermi surfaces. The three well known criterion of ductility namely Pugh’s rule, Cauchy’s pressure and Frantsevich rule elucidate the ductile nature of these compounds.« less

Evaluating radiative transfer schemes treatment of vegetation canopy architecture in land surface models

NASA Astrophysics Data System (ADS)

Braghiere, Renato; Quaife, Tristan; Black, Emily

2016-04-01

Incoming shortwave radiation is the primary source of energy driving the majority of the Earth's climate system. The partitioning of shortwave radiation by vegetation into absorbed, reflected, and transmitted terms is important for most of biogeophysical processes, including leaf temperature changes and photosynthesis, and it is currently calculated by most of land surface schemes (LSS) of climate and/or numerical weather prediction models. The most commonly used radiative transfer scheme in LSS is the two-stream approximation, however it does not explicitly account for vegetation architectural effects on shortwave radiation partitioning. Detailed three-dimensional (3D) canopy radiative transfer schemes have been developed, but they are too computationally expensive to address large-scale related studies over long time periods. Using a straightforward one-dimensional (1D) parameterisation proposed by Pinty et al. (2006), we modified a two-stream radiative transfer scheme by including a simple function of Sun zenith angle, so-called "structure factor", which does not require an explicit description and understanding of the complex phenomena arising from the presence of vegetation heterogeneous architecture, and it guarantees accurate simulations of the radiative balance consistently with 3D representations. In order to evaluate the ability of the proposed parameterisation in accurately represent the radiative balance of more complex 3D schemes, a comparison between the modified two-stream approximation with the "structure factor" parameterisation and state-of-art 3D radiative transfer schemes was conducted, following a set of virtual scenarios described in the RAMI4PILPS experiment. These experiments have been evaluating the radiative balance of several models under perfectly controlled conditions in order to eliminate uncertainties arising from an incomplete or erroneous knowledge of the structural, spectral and illumination related canopy characteristics typical of model comparisons with in-situ observations. The structure factor parameters were obtained for each canopy structure through the inversion against direct and diffuse fraction of absorbed photosynthetically active radiation (fAPAR), and albedo PAR. Overall, the modified two-stream approximation consistently showed a good agreement with the RAMI4PILPS reference values under direct and diffuse illumination conditions. It is an efficient and accurate tool to derive PAR absorptance and reflectance for scenarios with different canopy densities, leaf densities and soil background albedos, with especial attention to brighter backgrounds, i.e., snowy. The major difficulty of its applicability in the real world is to acquire the parameterisation parameters from in-situ observations. The derivation of parameters from Digital Hemispherical Photographs (DHP) is highly promising at forest stands scales. DHP provide a permanent record and are a valuable information source for position, size, density, and distribution of canopy gaps. The modified two-stream approximation parameters were derived from gap probability data extracted from DHP obtained in a woody savannah in California, USA. Values of fAPAR and albedo PAR were evaluated against a tree-based vegetation canopy model, MAESPA, which used airborne LiDAR data to define the individual-tree locations, and extract structural information such as tree height and crown diameter. The parameterisation improved the performance of a two-stream approximation by making it achieves comparable results to complex 3D model calculations under observed conditions.

Mayer-cluster expansion of instanton partition functions and thermodynamic bethe ansatz

NASA Astrophysics Data System (ADS)

Meneghelli, Carlo; Yang, Gang

2014-05-01

In [19] Nekrasov and Shatashvili pointed out that the = 2 instanton partition function in a special limit of the Ω-deformation parameters is characterized by certain thermodynamic Bethe ansatz (TBA) like equations. In this work we present an explicit derivation of this fact as well as generalizations to quiver gauge theories. To do so we combine various techniques like the iterated Mayer expansion, the method of expansion by regions, and the path integral tricks for non-perturbative summation. The TBA equations derived entirely within gauge theory have been proposed to encode the spectrum of a large class of quantum integrable systems. We hope that the derivation presented in this paper elucidates further this completely new point of view on the origin, as well as on the structure, of TBA equations in integrable models.

The influence of time dependent flight and maneuver velocities and elastic or viscoelastic flexibilities on aerodynamic and stability derivatives

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cochrane, Alexander P.; Merrett, Craig G.; Hilton, Harry H.

2014-12-10

The advent of new structural concepts employing composites in primary load carrying aerospace structures in UAVs, MAVs, Boeing 787s, Airbus A380s, etc., necessitates the inclusion of flexibility as well as viscoelasticity in static structural and aero-viscoelastic analyses. Differences and similarities between aeroelasticity and aero-viscoelasticity have been investigated in [2]. An investigation is undertaken as to the dependence and sensitivity of aerodynamic and stability derivatives to elastic and viscoelastic structural flexibility and as to time dependent flight and maneuver velocities. Longitudinal, lateral and directional stabilities are investigated. It has been a well established fact that elastic lifting surfaces are subject tomore » loss of control effectiveness and control reversal at certain flight speeds, which depend on aerodynamic, structural and material properties [5]. Such elastic analyses are extended to linear viscoelastic materials under quasi-static, dynamic, and sudden and gradual loading conditions. In elastic wings one of the critical static parameters is the velocity at which control reversal takes place (V{sub REV}{sup E}). Since elastic formulations constitute viscoelastic initial conditions, viscoelastic reversal may occur at speeds V{sub REV<}{sup ≧}V{sub REV}{sup E}, but furthermore does so in time at 0 < t{sub REV} ≤ ∞. The influence of the twin effects of viscoelastic and elastic materials and of variable flight velocities on longitudinal, lateral, directional and spin stabilities are also investigated. It has been a well established fact that elastic lifting surfaces are subject to loss of control effectiveness and control reversal at certain flight speeds, which depend on aerodynamic, structural and material properties [5]. Such elastic analyses are here extended to linear viscoelastic materials under quasi-static, dynamic, and sudden and gradual loading conditions. In elastic wings the critical parameter is the velocity at which control reversal takes place (V{sub REV}{sup E}). Since elastic formulations constitute viscoelastic initial conditions, viscoelastic reversal may occur at speeds V{sub REV<}{sup ≧}V{sub REV}{sup E}, but furthermore does so in time at 0 < t{sub REV} ≤ ∞. This paper reports on analytical analyses and simulations of the effects of flexibility and time dependent material properties (viscoelasticity) on aerodynamic derivatives and on lateral, longitudinal, directional and spin stability derivatives. Cases of both constant and variable flight and maneuver velocities are considered. Analytical results for maneuvers involving constant and time dependent rolling velocities are analyzed, discussed and evaluated. The relationships between rolling velocity p and aileron angular displacement β as well as control effectiveness are analyzed and discussed in detail for elastic and viscoelastic wings. Such analyses establish the roll effectiveness derivatives (∂[p(t)])/(V{sub ∞}∂β(t)) . Similar studies involving other stability and aerodynamic derivatives are also undertaken. The influence of the twin effects of viscoelastic and elastic materials and of variable flight, rolling, pitching and yawing velocities on longitudinal, lateral and directional are also investigated. Variable flight velocities, encountered during maneuvers, render the usually linear problem at constant velocities into a nonlinear one.« less

The Kormendy relation of galaxies in the Frontier Fields clusters: Abell S1063 and MACS J1149.5+2223

NASA Astrophysics Data System (ADS)

Tortorelli, Luca; Mercurio, Amata; Paolillo, Maurizio; Rosati, Piero; Gargiulo, Adriana; Gobat, Raphael; Balestra, Italo; Caminha, G. B.; Annunziatella, Marianna; Grillo, Claudio; Lombardi, Marco; Nonino, Mario; Rettura, Alessandro; Sartoris, Barbara; Strazzullo, Veronica

2018-06-01

We analyse the Kormendy relations (KRs) of the two Frontier Fields clusters, Abell S1063, at z = 0.348, and MACS J1149.5+2223, at z = 0.542, exploiting very deep Hubble Space Telescope photometry and Very Large Telescope (VLT)/Multi Unit Spectroscopic Explorer (MUSE) integral field spectroscopy. With this novel data set, we are able to investigate how the KR parameters depend on the cluster galaxy sample selection and how this affects studies of galaxy evolution based on the KR. We define and compare four different galaxy samples according to (a) Sérsic indices: early-type (`ETG'), (b) visual inspection: `ellipticals', (c) colours: `red', (d) spectral properties: `passive'. The classification is performed for a complete sample of galaxies with mF814W ≤ 22.5 ABmag (M* ≳ 1010.0 M⊙). To derive robust galaxy structural parameters, we use two methods: (1) an iterative estimate of structural parameters using images of increasing size, in order to deal with closely separated galaxies and (2) different background estimations, to deal with the intracluster light contamination. The comparison between the KRs obtained from the different samples suggests that the sample selection could affect the estimate of the best-fitting KR parameters. The KR built with ETGs is fully consistent with the one obtained for ellipticals and passive. On the other hand, the KR slope built on the red sample is only marginally consistent with those obtained with the other samples. We also release the photometric catalogue with structural parameters for the galaxies included in the present analysis.

Tailor-made force fields for crystal-structure prediction.

PubMed

Neumann, Marcus A

2008-08-14

A general procedure is presented to derive a complete set of force-field parameters for flexible molecules in the crystalline state on a case-by-case basis. The force-field parameters are fitted to the electrostatic potential as well as to accurate energies and forces generated by means of a hybrid method that combines solid-state density functional theory (DFT) calculations with an empirical van der Waals correction. All DFT calculations are carried out with the VASP program. The mathematical structure of the force field, the generation of reference data, the choice of the figure of merit, the optimization algorithm, and the parameter-refinement strategy are discussed in detail. The approach is applied to cyclohexane-1,4-dione, a small flexible ring. The tailor-made force field obtained for cyclohexane-1,4-dione is used to search for low-energy crystal packings in all 230 space groups with one molecule per asymmetric unit, and the most stable crystal structures are reoptimized in a second step with the hybrid method. The experimental crystal structure is found as the most stable predicted crystal structure both with the tailor-made force field and the hybrid method. The same methodology has also been applied successfully to the four compounds of the fourth CCDC blind test on crystal-structure prediction. For the five aforementioned compounds, the root-mean-square deviations between lattice energies calculated with the tailor-made force fields and the hybrid method range from 0.024 to 0.053 kcal/mol per atom around an average value of 0.034 kcal/mol per atom.

Experience of the JPL Exploratory Data Analysis Team at validating HIRS2/MSU cloud parameters

NASA Technical Reports Server (NTRS)

Kahn, Ralph; Haskins, Robert D.; Granger-Gallegos, Stephanie; Pursch, Andrew; Delgenio, Anthony

1992-01-01

Validation of the HIRS2/MSU cloud parameters began with the cloud/climate feedback problem. The derived effective cloud amount is less sensitive to surface temperature for higher clouds. This occurs because as the cloud elevation increases, the difference between surface temperature and cloud temperature increases, so only a small change in cloud amount is needed to effect a large change in radiance at the detector. By validating the cloud parameters it is meant 'developing a quantitative sense for the physical meaning of the measured parameters', by: (1) identifying the assumptions involved in deriving parameters from the measured radiances, (2) testing the input data and derived parameters for statistical error, sensitivity, and internal consistency, and (3) comparing with similar parameters obtained from other sources using other techniques.

A quantitative and non-contact technique to characterise microstructural variations of skin tissues during photo-damaging process based on Mueller matrix polarimetry.

PubMed

Dong, Yang; He, Honghui; Sheng, Wei; Wu, Jian; Ma, Hui

2017-10-31

Skin tissue consists of collagen and elastic fibres, which are highly susceptible to damage when exposed to ultraviolet radiation (UVR), leading to skin aging and cancer. However, a lack of non-invasive detection methods makes determining the degree of UVR damage to skin in real time difficult. As one of the fundamental features of light, polarization can be used to develop imaging techniques capable of providing structural information about tissues. In particular, Mueller matrix polarimetry is suitable for detecting changes in collagen and elastic fibres. Here, we demonstrate a novel, quantitative, non-contact and in situ technique based on Mueller matrix polarimetry for monitoring the microstructural changes of skin tissues during UVR-induced photo-damaging. We measured the Mueller matrices of nude mouse skin samples, then analysed the transformed parameters to characterise microstructural changes during the skin photo-damaging and self-repairing processes. Comparisons between samples with and without the application of a sunscreen showed that the Mueller matrix-derived parameters are potential indicators for fibrous microstructure in skin tissues. Histological examination and Monte Carlo simulations confirmed the relationship between the Mueller matrix parameters and changes to fibrous structures. This technique paves the way for non-contact evaluation of skin structure in cosmetics and dermatological health.

Network Reconstruction From High-Dimensional Ordinary Differential Equations.

PubMed

Chen, Shizhe; Shojaie, Ali; Witten, Daniela M

2017-01-01

We consider the task of learning a dynamical system from high-dimensional time-course data. For instance, we might wish to estimate a gene regulatory network from gene expression data measured at discrete time points. We model the dynamical system nonparametrically as a system of additive ordinary differential equations. Most existing methods for parameter estimation in ordinary differential equations estimate the derivatives from noisy observations. This is known to be challenging and inefficient. We propose a novel approach that does not involve derivative estimation. We show that the proposed method can consistently recover the true network structure even in high dimensions, and we demonstrate empirical improvement over competing approaches. Supplementary materials for this article are available online.

Weibull crack density coefficient for polydimensional stress states

NASA Technical Reports Server (NTRS)

Gross, Bernard; Gyekenyesi, John P.

1989-01-01

A structural ceramic analysis and reliability evaluation code has recently been developed encompassing volume and surface flaw induced fracture, modeled by the two-parameter Weibull probability density function. A segment of the software involves computing the Weibull polydimensional stress state crack density coefficient from uniaxial stress experimental fracture data. The relationship of the polydimensional stress coefficient to the uniaxial stress coefficient is derived for a shear-insensitive material with a random surface flaw population.

Modeling and Control of Intelligent Flexible Structures

DTIC Science & Technology

1994-03-26

can be approximated as a simply supported beam in transverse vibration. Assuming that the Euler- Bernoulli beam assumptions hold, linear equations of...The assumptions made during the derivation are that the element can be modeled as an Euler- Bernoulli beam, that the cross-section is symmetric, and...parametes A,. and ,%. andc input maces 3,,. The closed loop system. ecuation (7), is stable when the 3.. 8 and output gain mantices H1., H., H. for

On the nature of the liquid-to-glass transition equation

NASA Astrophysics Data System (ADS)

Sanditov, D. S.

2016-09-01

Within the model of delocalized atoms, it is shown that the parameter δ T g , which enters the glasstransition equation qτ g = δ T g and characterizes the temperature interval in which the structure of a liquid is frozen, is determined by the fluctuation volume fraction {f_g} = {( {{{Δ {V_e}} / V _{T = {T_g}}} frozen at the glass-transition temperature T g and the temperature T g itself. The parameter δ T g is estimated by data on f g and T g . The results obtained are in agreement with the values of δ T g calculated by the Williams-Landel-Ferry (WLF) equation, as well as with the product qτ g —the left-hand side of the glass-transition equation ( q is the cooling rate of the melt, and τ g is the structural relaxation time at the glass-transition temperature). Glasses of the same class with f g ≈ const exhibit a linear correlation between δ T g and T g . It is established that the currently used methods of Bartenev and Nemilov for calculating δ T g yield overestimated values, which is associated with the assumption, made during deriving the calculation formulas, that the activation energy of the glass-transition process is constant. A generalized Bartenev equation is derived for the dependence of the glass-transition temperature on the cooling rate of the melt with regard to the temperature dependence of the activation energy of the glasstransition process. A modified version of the kinetic glass-transition criterion is proposed. A conception is developed that the fluctuation volume fraction f = Δ V e / V can be interpreted as an internal structural parameter analogous to the parameter ξ in the Mandelstam-Leontovich theory, and a conjecture is put forward that the delocalization of an active atom—its critical displacement from the equilibrium position—can be considered as one of possible variants of excitation of a particle in the Vol'kenshtein-Ptitsyn theory. The experimental data used in the study refer to a constant cooling rate of q = 0.05 K/s (3 K/min).

Sensitivity Analysis of Wing Aeroelastic Responses

NASA Technical Reports Server (NTRS)

Issac, Jason Cherian

1995-01-01

Design for prevention of aeroelastic instability (that is, the critical speeds leading to aeroelastic instability lie outside the operating range) is an integral part of the wing design process. Availability of the sensitivity derivatives of the various critical speeds with respect to shape parameters of the wing could be very useful to a designer in the initial design phase, when several design changes are made and the shape of the final configuration is not yet frozen. These derivatives are also indispensable for a gradient-based optimization with aeroelastic constraints. In this study, flutter characteristic of a typical section in subsonic compressible flow is examined using a state-space unsteady aerodynamic representation. The sensitivity of the flutter speed of the typical section with respect to its mass and stiffness parameters, namely, mass ratio, static unbalance, radius of gyration, bending frequency, and torsional frequency is calculated analytically. A strip theory formulation is newly developed to represent the unsteady aerodynamic forces on a wing. This is coupled with an equivalent plate structural model and solved as an eigenvalue problem to determine the critical speed of the wing. Flutter analysis of the wing is also carried out using a lifting-surface subsonic kernel function aerodynamic theory (FAST) and an equivalent plate structural model. Finite element modeling of the wing is done using NASTRAN so that wing structures made of spars and ribs and top and bottom wing skins could be analyzed. The free vibration modes of the wing obtained from NASTRAN are input into FAST to compute the flutter speed. An equivalent plate model which incorporates first-order shear deformation theory is then examined so it can be used to model thick wings, where shear deformations are important. The sensitivity of natural frequencies to changes in shape parameters is obtained using ADIFOR. A simple optimization effort is made towards obtaining a minimum weight design of the wing, subject to flutter constraints, lift requirement constraints for level flight and side constraints on the planform parameters of the wing using the IMSL subroutine NCONG, which uses successive quadratic programming.

Evidence of Enhanced Subrosion in a Fault Zone and Characterization of Hazard Zones with Elastic Parameters derived from SH-wave reflection Seismics and VSP

NASA Astrophysics Data System (ADS)

Wadas, S. H.; Tanner, D. C.; Tschache, S.; Polom, U.; Krawczyk, C. M.

2017-12-01

Subrosion, the dissolution of soluble rocks, e.g., sulfate, salt, or carbonate, requires unsaturated water and fluid pathways that enable the water to flow through the subsurface and generate cavities. Over time, different structures can occur that depend on, e.g., rock solubility, flow rate, and overburden type. The two main structures are sinkholes and depressions. To analyze the link between faults, groundwater flow, and soluble rocks, and to determine parameters that are useful to characterize hazard zones, several shear-wave (SH) reflection seismic profiles were surveyed in Thuringia in Germany, where Permian sulfate rocks and salt subcrop close to the surface. From the analysis of the seismic sections we conclude that areas affected by tectonic deformation phases are prone to enhanced subrosion. The deformation of fault blocks leads to the generation of a damage zone with a dense fracture network. This increases the rock permeability and thus serves as a fluid pathway for, e.g., artesian-confined groundwater. The more complex the fault geometry and the more interaction between faults, the more fractures are generated, e.g., in a strike slip-fault zone. The faults also act as barriers for horizontal groundwater flow perpendicular to the fault surfaces and as conduits for groundwater flow along the fault strike. In addition, seismic velocity anomalies and attenuation of seismic waves are observed. Low velocities <200 m/s and high attenuation may indicate areas affected by subrosion. Other parameters that characterize the underground stability are the shear modulus and the Vp/Vs ratio. The data revealed zones of low shear modulus <100 MPa and high Vp/Vs ratio >2.5, which probably indicate unstable areas due to subrosion. Structural analysis of S-wave seismics is a valuable tool to detect near-surface faults in order to determine whether or not an area is prone to subrosion. The recognition of even small fault blocks can help to better understand the hydrodynamic groundwater conditions, which is another key factor to understand the subrosion process. The elastic parameters derived from seismic velocities can help to identify possible zones of instability.

Expansion and growth of structure observables in a macroscopic gravity averaged universe

NASA Astrophysics Data System (ADS)

Wijenayake, Tharake; Ishak, Mustapha

2015-03-01

We investigate the effect of averaging inhomogeneities on expansion and large-scale structure growth observables using the exact and covariant framework of macroscopic gravity (MG). It is well known that applying the Einstein's equations and spatial averaging do not commute and lead to the averaging problem and backreaction terms. For the MG formalism applied to the Friedman-Lemaitre-Robertson-Walker (FLRW) metric, the extra term can be encapsulated as an averaging density parameter denoted ΩA . An exact isotropic cosmological solution of MG for the flat FLRW metric is already known in the literature; we derive here an anisotropic exact solution. Using the isotropic solution, we compare the expansion history to current available data of distances to supernovae, baryon acoustic oscillations, cosmic microwave background last scattering surface data, and Hubble constant measurements, and find -0.05 ≤ΩA≤0.07 (at the 95% confidence level). For the flat metric case this reduces to -0.03 ≤ΩA≤0.05 . The positive part of the intervals can be rejected if a mathematical (and physical) prior is taken into account. We also find that the inclusion of this term in the fits can shift the values of the usual cosmological parameters by a few to several percents. Next, we derive an equation for the growth rate of large-scale structure in MG that includes a term due to the averaging and assess its effect on the evolution of the growth compared to that of the Lambda cold dark matter (Λ CDM ) concordance model. We find that an ΩA term of an amplitude range of [-0.04 ,-0.02 ] lead to a relative deviation of the growth from that of the Λ CDM of up to 2%-4% at late times. Thus, the shift in the growth could be of comparable amplitude to that caused by similar changes in cosmological parameters like the dark energy density parameter or its equation of state. The effect could also be comparable in amplitude to some systematic effects considered for future surveys. This indicates that the averaging term and its possible effect need to be tightly constrained in future precision cosmological studies.

Constraining convective regions with asteroseismic linear structural inversions

NASA Astrophysics Data System (ADS)

Buldgen, G.; Reese, D. R.; Dupret, M. A.

2018-01-01

Context. Convective regions in stellar models are always associated with uncertainties, for example, due to extra-mixing or the possible inaccurate position of the transition from convective to radiative transport of energy. Such inaccuracies have a strong impact on stellar models and the fundamental parameters we derive from them. The most promising method to reduce these uncertainties is to use asteroseismology to derive appropriate diagnostics probing the structural characteristics of these regions. Aims: We wish to use custom-made integrated quantities to improve the capabilities of seismology to probe convective regions in stellar interiors. By doing so, we hope to increase the number of indicators obtained with structural seismic inversions to provide additional constraints on stellar models and the fundamental parameters we determine from theoretical modeling. Methods: First, we present new kernels associated with a proxy of the entropy in stellar interiors. We then show how these kernels can be used to build custom-made integrated quantities probing convective regions inside stellar models. We present two indicators suited to probe convective cores and envelopes, respectively, and test them on artificial data. Results: We show that it is possible to probe both convective cores and envelopes using appropriate indicators obtained with structural inversion techniques. These indicators provide direct constraints on a proxy of the entropy of the stellar plasma, sensitive to the characteristics of convective regions. These constraints can then be used to improve the modeling of solar-like stars by providing an additional degree of selection of models obtained from classical forward modeling approaches. We also show that in order to obtain very accurate indicators, we need ℓ = 3 modes for the envelope but that the core-conditions indicator is more flexible in terms of the seismic data required for its use.

Molecular structure, Hirshfeld surface analysis, theoretical investigations and nonlinear optical properties of a novel crystalline chalcone derivative: (E)-1-(5-bromothiophen-2-yl)-3-(p-tolyl)prop-2-en-1-one

NASA Astrophysics Data System (ADS)

Pramodh, B.; Lokanath, N. K.; Naveen, S.; Naresh, P.; Ganguly, S.; Panda, J.

2018-06-01

In the present work, the crystal structure of a novel chalcone derivative, (E)-1-(5-bromothiophen-2-yl)-3-(p-tolyl) prop-2-en-1-one has been confirmed by X-ray diffraction studies. Hirshfeld surface analysis was carried out to explore the intermolecular interactions. From the Hirshfeld surface analysis it was observed that H⋯H (26.7%) and C⋯H (26.3%) are the major contributors to the intermolecular interactions which stabilizes the crystal structure. The coordinates were optimized using the density functional theory (DFT) calculations using B3LYP hybrid functions with 6-31G(d) basis set. The structural parameters obtained from XRD studies compliment with those calculated using DFT calculations. The HOMO and LUMO energy gap was found to be 4.1778 eV. The molecular electrostatic potential (MEP) was plotted to identify the possible reactions sites of the molecule. Further, non-linear optical (NLO) properties were investigated by calculating hyperpolarizabilities which indicate that the title compound would be a potential candidate for the NLO applications.

Wind erosion in semiarid landscapes: Predictive models and remote sensing methods for the influence of vegetation

NASA Technical Reports Server (NTRS)

Musick, H. Brad

1993-01-01

The objectives of this research are: to develop and test predictive relations for the quantitative influence of vegetation canopy structure on wind erosion of semiarid rangeland soils, and to develop remote sensing methods for measuring the canopy structural parameters that determine sheltering against wind erosion. The influence of canopy structure on wind erosion will be investigated by means of wind-tunnel and field experiments using structural variables identified by the wind-tunnel and field experiments using model roughness elements to simulate plant canopies. The canopy structural variables identified by the wind-tunnel and field experiments as important in determining vegetative sheltering against wind erosion will then be measured at a number of naturally vegetated field sites and compared with estimates of these variables derived from analysis of remotely sensed data.

Suitable Site Selection of Small Dams Using Geo-Spatial Technique: a Case Study of Dadu Tehsil, Sindh

NASA Astrophysics Data System (ADS)

Khalil, Zahid

2016-07-01

Decision making about identifying suitable sites for any project by considering different parameters, is difficult. Using GIS and Multi-Criteria Analysis (MCA) can make it easy for those projects. This technology has proved to be an efficient and adequate in acquiring the desired information. In this study, GIS and MCA were employed to identify the suitable sites for small dams in Dadu Tehsil, Sindh. The GIS software is used to create all the spatial parameters for the analysis. The parameters that derived are slope, drainage density, rainfall, land use / land cover, soil groups, Curve Number (CN) and runoff index with a spatial resolution of 30m. The data used for deriving above layers include 30 meter resolution SRTM DEM, Landsat 8 imagery, and rainfall from National Centre of Environment Prediction (NCEP) and soil data from World Harmonized Soil Data (WHSD). Land use/Land cover map is derived from Landsat 8 using supervised classification. Slope, drainage network and watershed are delineated by terrain processing of DEM. The Soil Conservation Services (SCS) method is implemented to estimate the surface runoff from the rainfall. Prior to this, SCS-CN grid is developed by integrating the soil and land use/land cover raster. These layers with some technical and ecological constraints are assigned weights on the basis of suitability criteria. The pair wise comparison method, also known as Analytical Hierarchy Process (AHP) is took into account as MCA for assigning weights on each decision element. All the parameters and group of parameters are integrated using weighted overlay in GIS environment to produce suitable sites for the Dams. The resultant layer is then classified into four classes namely, best suitable, suitable, moderate and less suitable. This study reveals a contribution to decision making about suitable sites analysis for small dams using geo-spatial data with minimal amount of ground data. This suitability maps can be helpful for water resource management organizations in determination of feasible rainwater harvesting structures (RWH).

A functional probe with bowtie aperture and bull's eye structure for nanolithograph

NASA Astrophysics Data System (ADS)

Wang, Shuo; Li, Xu-Feng; Wang, Qiao; Guo, Ying-Yan; Pan, Shi

2012-10-01

The bowtie aperture surrounded by concentric gratings (the bull's eye structure) integrated on the near-field scanning optical microscopy (NSOM) probe (aluminum coated fiber tip) for nanolithography has been investigated using the finite-difference time domain (FDTD) method. By modifying the parameters of the bowtie aperture and the concentric gratings, a maximal field enhancement factor of 391.69 has been achieved, which is 18 times larger than that obtained from the single bowtie aperture. Additionally, the light spot depends on the gap size of the bowtie aperture and can be confined to sub-wavelength. The superiority of the combination of the bowtie aperture and the bull's eye structure is confirmed, and the mechanism for the electric field enhancement in this derived structure is analyzed.

Microstructural changes in NiFe{sub 2}O{sub 4} ceramics prepared with powders derived from different fuels in sol-gel auto-combustion technique

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chauhan, Lalita, E-mail: chauhan.lalita5@gmail.com; Sreenivas, K.; Bokolia, Renuka

2016-05-23

Structural properties of Nickel ferrite (NiFe{sub 2}O{sub 4}) ceramics prepared from powders derived from sol gel auto-combustion method using different fuels (citric acid, glycine and Dl-alanine) are compared. Changes in the structural properties at different sintering temperatures are investigated. X-ray diffraction (XRD) confirms the formation of single phase material with cubic structure. Ceramics prepared using the different powders obtained from different fuels show that that there are no significant changes in lattice parameters. However increasing sintering temperatures show significant improvement in density and grain size. The DL-alanine fuel is found to be the most effective fuel for producing NIFe{sub 2}O{submore » 4} powders by the sol-gel auto combustion method and yields highly crystalline powders in the as-burnt stage itself at a low temperature (80 °C). Subsequent use of the powders in ceramic manufacturing produces dense NiFe{sub 2}O{sub 4} ceramics with a uniform microstructure and a large grain size.« less

The vertical structure and stability of accretion disks surrounding black holes and neutron stars

NASA Technical Reports Server (NTRS)

Milsom, J. A.; Chen, Xingming; Taam, Ronald E.

1994-01-01

The structure and stability of the inner regions of accretion disks surrounding neutron stars and black holes have been investigated. Within the framework of the alpha viscosity prescription for optically thick disks, we assume the viscous stress scales with gas pressure only, and the alpha parameter, which is less than or equal to unity, is formulated as alpha(sub 0)(h/r)(exp n), where h is the local scale height and n and alpha(sub 0) are constants. We neglect advective energy transport associated with radial motions and construct the vertical structure of the disks by assuming a Keplerian rotation law and local hydrostatic and thermal equilibrium. The vertical structures have been calculated with and without convective energy transport, and it has been demonstrated that convection is important especially for mass accretion rates, M-dot, greater than about 0.1 times the Eddington value, M-dot(sub Edd). Although the efficiency of convection is not high, convection significantly modifies the vertical structure of the disk (as compared with a purely radiative model) and leads to lower temperatures at a given M-dot. The results show that the disk can be locally unstable and that for n greater than or = 0.75, an S-shaped relation can exist between M-dot and the column density, sigma, at a given radius. While the lower stable branch (derivative of M-dot/derivative of sigma greater than 0) and middle unstable branch (derivative of M-dot/derivative of sigma less than 0) represent structures for which the gas and radiation pressure dominate respectively, the stable upper branch (derivative of M-dot/derivative of sigma greater than 0) is a consequence of the saturation of alpha. This saturation of alpha can occur for large alpha(sub 0) and at M-dot less than or = M-dot(sub Edd). The instability is found to occur at higher mass accretion rates for neutron stars than for black holes. In particular, the disk is locally unstable for M-dot greater than or = 0.5 M-dot(sub Edd) for neutron stars and for M-dot greater than or = M-dot(sub Edd) for black holes for a viscosity prescription characterized by n = 1 and alpha(sub 0) = 10.

New fundamental parameters for attitude representation

NASA Astrophysics Data System (ADS)

Patera, Russell P.

2017-08-01

A new attitude parameter set is developed to clarify the geometry of combining finite rotations in a rotational sequence and in combining infinitesimal angular increments generated by angular rate. The resulting parameter set of six Pivot Parameters represents a rotation as a great circle arc on a unit sphere that can be located at any clocking location in the rotation plane. Two rotations are combined by linking their arcs at either of the two intersection points of the respective rotation planes. In a similar fashion, linking rotational increments produced by angular rate is used to derive the associated kinematical equations, which are linear and have no singularities. Included in this paper is the derivation of twelve Pivot Parameter elements that represent all twelve Euler Angle sequences, which enables efficient conversions between Pivot Parameters and any Euler Angle sequence. Applications of this new parameter set include the derivation of quaternions and the quaternion composition rule, as well as, the derivation of the analytical solution to time dependent coning motion. The relationships between Pivot Parameters and traditional parameter sets are included in this work. Pivot Parameters are well suited for a variety of aerospace applications due to their effective composition rule, singularity free kinematic equations, efficient conversion to and from Euler Angle sequences and clarity of their geometrical foundation.

A review of parameters and heuristics for guiding metabolic pathfinding.

PubMed

Kim, Sarah M; Peña, Matthew I; Moll, Mark; Bennett, George N; Kavraki, Lydia E

2017-09-15

Recent developments in metabolic engineering have led to the successful biosynthesis of valuable products, such as the precursor of the antimalarial compound, artemisinin, and opioid precursor, thebaine. Synthesizing these traditionally plant-derived compounds in genetically modified yeast cells introduces the possibility of significantly reducing the total time and resources required for their production, and in turn, allows these valuable compounds to become cheaper and more readily available. Most biosynthesis pathways used in metabolic engineering applications have been discovered manually, requiring a tedious search of existing literature and metabolic databases. However, the recent rapid development of available metabolic information has enabled the development of automated approaches for identifying novel pathways. Computer-assisted pathfinding has the potential to save biochemists time in the initial discovery steps of metabolic engineering. In this paper, we review the parameters and heuristics used to guide the search in recent pathfinding algorithms. These parameters and heuristics capture information on the metabolic network structure, compound structures, reaction features, and organism-specificity of pathways. No one metabolic pathfinding algorithm or search parameter stands out as the best to use broadly for solving the pathfinding problem, as each method and parameter has its own strengths and shortcomings. As assisted pathfinding approaches continue to become more sophisticated, the development of better methods for visualizing pathway results and integrating these results into existing metabolic engineering practices is also important for encouraging wider use of these pathfinding methods.

Closed-Loop Control and Advisory Mode Evaluation of an Artificial Pancreatic β Cell: Use of Proportional–Integral–Derivative Equivalent Model-Based Controllers

PubMed Central

Percival, Matthew W.; Zisser, Howard; Jovanovič, Lois; Doyle, Francis J.

2008-01-01

Background Using currently available technology, it is possible to apply modern control theory to produce a closed-loop artificial β cell. Novel use of established control techniques would improve glycemic control, thereby reducing the complications of diabetes. Two popular controller structures, proportional–integral–derivative (PID) and model predictive control (MPC), are compared first in a theoretical sense and then in two applications. Methods The Bergman model is transformed for use in a PID equivalent model-based controller. The internal model control (IMC) structure, which makes explicit use of the model, is compared with the PID controller structure in the transfer function domain. An MPC controller is then developed as an optimization problem with restrictions on its tuning parameters and is shown to be equivalent to an IMC controller. The controllers are tuned for equivalent performance and evaluated in a simulation study as a closed-loop controller and in an advisory mode scenario on retrospective clinical data. Results Theoretical development shows conditions under which PID and MPC controllers produce equivalent output via IMC. The simulation study showed that the single tuning parameter for the equivalent controllers relates directly to the closed-loop speed of response and robustness, an important result considering system uncertainty. The risk metric allowed easy identification of instances of inadequate control. Results of the advisory mode simulation showed that suitable tuning produces consistently appropriate delivery recommendations. Conclusion The conditions under which PID and MPC are equivalent have been derived. The MPC framework is more suitable given the extensions necessary for a fully closed-loop artificial β cell, such as consideration of controller constraints. Formulation of the control problem in risk space is attractive, as it explicitly addresses the asymmetry of the problem; this is done easily with MPC. PMID:19885240

Size-dependent piezoelectric energy-harvesting analysis of micro/nano bridges subjected to random ambient excitations

NASA Astrophysics Data System (ADS)

Radgolchin, Moeen; Moeenfard, Hamid

2018-02-01

The construction of self-powered micro-electro-mechanical units by converting the mechanical energy of the systems into electrical power has attracted much attention in recent years. While power harvesting from deterministic external excitations is state of the art, it has been much more difficult to derive mathematical models for scavenging electrical energy from ambient random vibrations, due to the stochastic nature of the excitations. The current research concerns analytical modeling of micro-bridge energy harvesters based on random vibration theory. Since classical elasticity fails to accurately predict the mechanical behavior of micro-structures, strain gradient theory is employed as a powerful tool to increase the accuracy of the random vibration modeling of the micro-harvester. Equations of motion of the system in the time domain are derived using the Lagrange approach. These are then utilized to determine the frequency and impulse responses of the structure. Assuming the energy harvester to be subjected to a combination of broadband and limited-band random support motion and transverse loading, closed-form expressions for mean, mean square, correlation and spectral density of the output power are derived. The suggested formulation is further exploited to investigate the effect of the different design parameters, including the geometric properties of the structure as well as the properties of the electrical circuit on the resulting power. Furthermore, the effect of length scale parameters on the harvested energy is investigated in detail. It is observed that the predictions of classical and even simple size-dependent theories (such as couple stress) appreciably differ from the findings of strain gradient theory on the basis of random vibration. This study presents a first-time modeling of micro-scale harvesters under stochastic excitations using a size-dependent approach and can be considered as a reliable foundation for future research in the field of micro/nano harvesters subjected to non-deterministic loads.

On the Discrepancy in Simultaneous Observations of the Structure Parameter of Temperature Using Scintillometers and Unmanned Aircraft

NASA Astrophysics Data System (ADS)

Braam, Miranda; Beyrich, Frank; Bange, Jens; Platis, Andreas; Martin, Sabrina; Maronga, Björn; Moene, Arnold F.

2016-02-01

We elaborate on the preliminary results presented in Beyrich et al. (in Boundary-Layer Meteorol 144:83-112, 2012), who compared the structure parameter of temperature ({CT^2}_{}) obtained with the unmanned meteorological mini aerial vehicle (M2 AV) versus {CT^2}_{} obtained with two large-aperture scintillometers (LASs) for a limited dataset from one single experiment (LITFASS-2009). They found that {CT^2}_{} obtained from the M2 AV data is significantly larger than that obtained from the LAS data. We investigate if similar differences can be found for the flights on the other six days during LITFASS-2009 and LITFASS-2010, and whether these differences can be reduced or explained through a more elaborate processing of both the LAS data and the M2 AV data. This processing includes different corrections and measures to reduce the differences between the spatial and temporal averaging of the datasets. We conclude that the differences reported in Beyrich et al. can be found for other days as well. For the LAS-derived values the additional processing steps that have the largest effect are the saturation correction and the humidity correction. For the M2 AV -derived values the most important step is the application of the scintillometer path-weighting function. Using the true air speed of the M2 AV to convert from a temporal to a spatial structure function rather than the ground speed (as in Beyrich et al.) does not change the mean discrepancy, but it does affect {CT^2}_{} values for individual flights. To investigate whether {CT^2}_{} derived from the M2 AV data depends on the fact that the underlying temperature dataset combines spatial and temporal sampling, we used large-eddy simulation data to analyze {CT^2}_{} from virtual flights with different mean ground speeds. This analysis shows that {CT^2}_{} does only slightly depends on the true air speed when averaged over many flights.

Sensitivity of the model error parameter specification in weak-constraint four-dimensional variational data assimilation

NASA Astrophysics Data System (ADS)

Shaw, Jeremy A.; Daescu, Dacian N.

2017-08-01

This article presents the mathematical framework to evaluate the sensitivity of a forecast error aspect to the input parameters of a weak-constraint four-dimensional variational data assimilation system (w4D-Var DAS), extending the established theory from strong-constraint 4D-Var. Emphasis is placed on the derivation of the equations for evaluating the forecast sensitivity to parameters in the DAS representation of the model error statistics, including bias, standard deviation, and correlation structure. A novel adjoint-based procedure for adaptive tuning of the specified model error covariance matrix is introduced. Results from numerical convergence tests establish the validity of the model error sensitivity equations. Preliminary experiments providing a proof-of-concept are performed using the Lorenz multi-scale model to illustrate the theoretical concepts and potential benefits for practical applications.

Ginzburg-Landau theory for the solid-liquid interface of bcc elements

NASA Technical Reports Server (NTRS)

Shih, W. H.; Wang, Z. Q.; Zeng, X. C.; Stroud, D.

1987-01-01

Consideration is given to a simple order-parameter theory for the interfacial tension of body-centered-cubic solids in which the principal order parameter is the amplitude of the density wave at the smallest nonzero reciprocal-lattice vector of the solid. The parameters included in the theory are fitted to the measured heat of fusion, melting temperature, and solid-liquid density difference, and to the liquid structure factor and its temperature derivative at freezing. Good agreement is found with experiment for Na and Fe and the calculated anisotropy of the surface tension among different crystal faces is of the order of 2 percent. On the basis of various assumptions about the universal behavior of bcc crystals at melting, the formalism predicts that the surface tension is proportional to the heat of fusion per surface atom.

Bayesian estimation of dynamic matching function for U-V analysis in Japan

NASA Astrophysics Data System (ADS)

Kyo, Koki; Noda, Hideo; Kitagawa, Genshiro

2012-05-01

In this paper we propose a Bayesian method for analyzing unemployment dynamics. We derive a Beveridge curve for unemployment and vacancy (U-V) analysis from a Bayesian model based on a labor market matching function. In our framework, the efficiency of matching and the elasticities of new hiring with respect to unemployment and vacancy are regarded as time varying parameters. To construct a flexible model and obtain reasonable estimates in an underdetermined estimation problem, we treat the time varying parameters as random variables and introduce smoothness priors. The model is then described in a state space representation, enabling the parameter estimation to be carried out using Kalman filter and fixed interval smoothing. In such a representation, dynamic features of the cyclic unemployment rate and the structural-frictional unemployment rate can be accurately captured.

Pullulan: biosynthesis, production, and applications.

PubMed

Cheng, Kuan-Chen; Demirci, Ali; Catchmark, Jeffrey M

2011-10-01

Pullulan is a linear glucosic polysaccharide produced by the polymorphic fungus Aureobasidium pullulans, which has long been applied for various applications from food additives to environmental remediation agents. This review article presents an overview of pullulan's chemistry, biosynthesis, applications, state-of-the-art advances in the enhancement of pullulan production through the investigations of enzyme regulations, molecular properties, cultivation parameters, and bioreactor design. The enzyme regulations are intended to illustrate the influences of metabolic pathway on pullulan production and its structural composition. Molecular properties, such as molecular weight distribution and pure pullulan content, of pullulan are crucial for pullulan applications and vary with different fermentation parameters. Studies on the effects of environmental parameters and new bioreactor design for enhancing pullulan production are getting attention. Finally, the potential applications of pullulan through chemical modification as a novel biologically active derivative are also discussed.

A physical parameter method for the design of broad-band X-ray imaging systems to do coronal plasma diagnostics

NASA Technical Reports Server (NTRS)

Kahler, S.; Krieger, A. S.

1978-01-01

The technique commonly used for the analysis of data from broad-band X-ray imaging systems for plasma diagnostics is the filter ratio method. This requires the use of two or more broad-band filters to derive temperatures and line-of-sight emission integrals or emission measure distributions as a function of temperature. Here an alternative analytical approach is proposed in which the temperature response of the imaging system is matched to the physical parameter being investigated. The temperature response of a system designed to measure the total radiated power along the line of sight of any coronal structure is calculated. Other examples are discussed.

Non-destructive evaluation method employing dielectric electrostatic ultrasonic transducers

NASA Technical Reports Server (NTRS)

Yost, William T. (Inventor); Cantrell, Jr., John H. (Inventor)

2003-01-01

An acoustic nonlinearity parameter (.beta.) measurement method and system for Non-Destructive Evaluation (NDE) of materials and structural members novelly employs a loosely mounted dielectric electrostatic ultrasonic transducer (DEUT) to receive and convert ultrasonic energy into an electrical signal which can be analyzed to determine the .beta. of the test material. The dielectric material is ferroelectric with a high dielectric constant .di-elect cons.. A computer-controlled measurement system coupled to the DEUT contains an excitation signal generator section and a measurement and analysis section. As a result, the DEUT measures the absolute particle displacement amplitudes in test material, leading to derivation of the nonlinearity parameter (.beta.) without the costly, low field reliability methods of the prior art.

Ionic network analysis of tectosilicates: the example of coesite at variable pressure.

PubMed

Reifenberg, Melina; Thomas, Noel W

2018-04-01

The method of ionic network analysis [Thomas (2017). Acta Cryst. B73, 74-86] is extended to tectosilicates through the example of coesite, the high-pressure polymorph of SiO 2 . The structural refinements of Černok et al. [Z. Kristallogr. (2014), 229, 761-773] are taken as the starting point for applying the method. Its purpose is to predict the unit-cell parameters and atomic coordinates at (p-T-X) values in-between those of diffraction experiments. The essential development step for tectosilicates is to define a pseudocubic parameterization of the O 4 cages of the SiO 4 tetrahedra. The six parameters a PC , b PC , c PC , α PC , β PC and γ PC allow a full quantification of the tetrahedral structure, i.e. distortion and enclosed volume. Structural predictions for coesite require that two separate quasi-planar networks are defined, one for the silicon ions and the other for the O 4 cage midpoints. A set of parametric curves is used to describe the evolution with pressure of these networks and the pseudocubic parameters. These are derived by fitting to the crystallographic data. Application of the method to monoclinic feldspars and to quartz and cristobalite is discussed. Further, a novel two-parameter quantification of the degree of tetrahedral distortion is described. At pressures in excess of ca 20.45 GPa it is not possible to find a self-consistent solution to the parametric curves for coesite, pointing to the likelihood of a phase transition.

Thermally Induced Structural Evolution and Performance of Mesoporous Block Copolymer-Directed Alumina Perovskite Solar Cells

PubMed Central

2015-01-01

Structure control in solution-processed hybrid perovskites is crucial to design and fabricate highly efficient solar cells. Here, we utilize in situ grazing incidence wide-angle X-ray scattering and scanning electron microscopy to investigate the structural evolution and film morphologies of methylammonium lead tri-iodide/chloride (CH3NH3PbI3–xClx) in mesoporous block copolymer derived alumina superstructures during thermal annealing. We show the CH3NH3PbI3–xClx material evolution to be characterized by three distinct structures: a crystalline precursor structure not described previously, a 3D perovskite structure, and a mixture of compounds resulting from degradation. Finally, we demonstrate how understanding the processing parameters provides the foundation needed for optimal perovskite film morphology and coverage, leading to enhanced block copolymer-directed perovskite solar cell performance. PMID:24684494

How CMB and large-scale structure constrain chameleon interacting dark energy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boriero, Daniel; Das, Subinoy; Wong, Yvonne Y.Y., E-mail: boriero@physik.uni-bielefeld.de, E-mail: subinoy@iiap.res.in, E-mail: yvonne.y.wong@unsw.edu.au

2015-07-01

We explore a chameleon type of interacting dark matter-dark energy scenario in which a scalar field adiabatically traces the minimum of an effective potential sourced by the dark matter density. We discuss extensively the effect of this coupling on cosmological observables, especially the parameter degeneracies expected to arise between the model parameters and other cosmological parameters, and then test the model against observations of the cosmic microwave background (CMB) anisotropies and other cosmological probes. We find that the chameleon parameters α and β, which determine respectively the slope of the scalar field potential and the dark matter-dark energy coupling strength,more » can be constrained to α < 0.17 and β < 0.19 using CMB data and measurements of baryon acoustic oscillations. The latter parameter in particular is constrained only by the late Integrated Sachs-Wolfe effect. Adding measurements of the local Hubble expansion rate H{sub 0} tightens the bound on α by a factor of two, although this apparent improvement is arguably an artefact of the tension between the local measurement and the H{sub 0} value inferred from Planck data in the minimal ΛCDM model. The same argument also precludes chameleon models from mimicking a dark radiation component, despite a passing similarity between the two scenarios in that they both delay the epoch of matter-radiation equality. Based on the derived parameter constraints, we discuss possible signatures of the model for ongoing and future large-scale structure surveys.« less

Microscopically derived potential energy surfaces from mostly structural considerations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ermamatov, M.J.; Institute of Nuclear Physics, Ulughbek, Tashkent 100214; Hess, Peter O., E-mail: hess@nucleares.unam.mx

2016-08-15

A simple procedure to estimate the quadrupole Potential-Energy-Surface (PES) is presented, using mainly structural information, namely the content of the shell model space and the Pauli exclusion principle. Further microscopic properties are implicitly contained through the use of results from the Möller and Nix tables or experimental information. A mapping to the geometric potential is performed yielding the PES. The General Collective Model is used in order to obtain an estimate on the spectrum and quadrupole transitions, adjusting only the mass parameter. First, we test the conjecture on known nuclei, deriving the PES and compare them to known data. Wemore » will see that the PES approximates very well the structure expected. Having acquired a certain confidence, we predict the PES of several chain of isotopes of heavy and super-heavy nuclei and at the end we investigate the structure of nuclei in the supposed island of stability. One of the main points to show is that simple assumptions can provide already important information on the structure of nuclei outside known regions and that spectra and electromagnetic transitions can be estimated without using involved calculations and assumptions. The procedure does not allow to calculate binding energies. The method presented can be viewed as a starting point for further improvements.« less

Clustering algorithms for identifying core atom sets and for assessing the precision of protein structure ensembles.

PubMed

Snyder, David A; Montelione, Gaetano T

2005-06-01

An important open question in the field of NMR-based biomolecular structure determination is how best to characterize the precision of the resulting ensemble of structures. Typically, the RMSD, as minimized in superimposing the ensemble of structures, is the preferred measure of precision. However, the presence of poorly determined atomic coordinates and multiple "RMSD-stable domains"--locally well-defined regions that are not aligned in global superimpositions--complicate RMSD calculations. In this paper, we present a method, based on a novel, structurally defined order parameter, for identifying a set of core atoms to use in determining superimpositions for RMSD calculations. In addition we present a method for deciding whether to partition that core atom set into "RMSD-stable domains" and, if so, how to determine partitioning of the core atom set. We demonstrate our algorithm and its application in calculating statistically sound RMSD values by applying it to a set of NMR-derived structural ensembles, superimposing each RMSD-stable domain (or the entire core atom set, where appropriate) found in each protein structure under consideration. A parameter calculated by our algorithm using a novel, kurtosis-based criterion, the epsilon-value, is a measure of precision of the superimposition that complements the RMSD. In addition, we compare our algorithm with previously described algorithms for determining core atom sets. The methods presented in this paper for biomolecular structure superimposition are quite general, and have application in many areas of structural bioinformatics and structural biology.

Triclinic lysozyme at 0.65 angstrom resolution.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, J.; Dauter, M.; Alkire, R.

The crystal structure of triclinic hen egg-white lysozyme (HEWL) has been refined against diffraction data extending to 0.65 {angstrom} resolution measured at 100 K using synchrotron radiation. Refinement with anisotropic displacement parameters and with the removal of stereochemical restraints for the well ordered parts of the structure converged with a conventional R factor of 8.39% and an R{sub free} of 9.52%. The use of full-matrix refinement provided an estimate of the variances in the derived parameters. In addition to the 129-residue protein, a total of 170 water molecules, nine nitrate ions, one acetate ion and three ethylene glycol molecules weremore » located in the electron-density map. Eight sections of the main chain and many side chains were modeled with alternate conformations. The occupancies of the water sites were refined and this step is meaningful when assessed by use of the free R factor. A detailed description and comparison of the structure are made with reference to the previously reported triclinic HEWL structures refined at 0.925 {angstrom} (at the low temperature of 120 K) and at 0.95 {angstrom} resolution (at room temperature).« less

Effect of Zn doping on structural, optical and thermal properties of CeO2 nanoparticles

NASA Astrophysics Data System (ADS)

Ramasamy, V.; Vijayalakshmi, G.

2015-09-01

The undoped and Zn doped CeO2 nanoparticles were synthesized by chemical precipitation method at room temperature. The undoped and Zn doped CeO2 nanoparticles have been characterized by X-ray powder diffraction (XRD), Scanning Electron Microscopy (SEM), Transmission Electron Microscopy (TEM), ultraviolet visible and photoluminescence (PL) spectroscopy, Fourier transform infrared spectroscopy (FTIR) and thermogravimetry and differential thermal analysis (TG-DTA). The cubic fluorite structures of the CeO2 nanoparticles were determined by XRD. The influence of particle size on structural parameters such as lattice parameter (a), inter planar distance (d), dislocation density (δ), microstrain (ε), lattice strain (η) and texture co-efficient (TC) were also determined. The lattice strains were determined by Williamson-Hall plot method. The effect of Zn doping with shifting of the bands were observed by UV-Vis spectroscopy and also their optical band gap were determined. The emission spectra and energy band diagram of the undoped and Zn doped samples were derived from PL spectroscopy. The structural bond vibrations of undoped and Zn doped CeO2 nanoparticles were analyzed by FTIR spectroscopy. The thermal property (weight loss and decomposition) of the sample is observed by TG-DTA curve.

Chaotic processes using the two-parameter derivative with non-singular and non-local kernel: Basic theory and applications

NASA Astrophysics Data System (ADS)

Doungmo Goufo, Emile Franc

2016-08-01

After having the issues of singularity and locality addressed recently in mathematical modelling, another question regarding the description of natural phenomena was raised: How influent is the second parameter β of the two-parameter Mittag-Leffler function E α , β ( z ) , z ∈ ℂ ? To answer this question, we generalize the newly introduced one-parameter derivative with non-singular and non-local kernel [A. Atangana and I. Koca, Chaos, Solitons Fractals 89, 447 (2016); A. Atangana and D. Bealeanu (e-print)] by developing a similar two-parameter derivative with non-singular and non-local kernel based on Eα,β(z). We exploit the Agarwal/Erdelyi higher transcendental functions together with their Laplace transforms to explicitly establish the Laplace transform's expressions of the two-parameter derivatives, necessary for solving related fractional differential equations. Explicit expression of the associated two-parameter fractional integral is also established. Concrete applications are done on atmospheric convection process by using Lorenz non-linear simple system. Existence result for the model is provided and a numerical scheme established. As expected, solutions exhibit chaotic behaviors for α less than 0.55, and this chaos is not interrupted by the impact of β. Rather, this second parameter seems to indirectly squeeze and rotate the solutions, giving an impression of twisting. The whole graphics seem to have completely changed its orientation to a particular direction. This is a great observation that clearly shows the substantial impact of the second parameter of Eα,β(z), certainly opening new doors to modeling with two-parameter derivatives.

Chaotic processes using the two-parameter derivative with non-singular and non-local kernel: Basic theory and applications.

PubMed

Doungmo Goufo, Emile Franc

2016-08-01

After having the issues of singularity and locality addressed recently in mathematical modelling, another question regarding the description of natural phenomena was raised: How influent is the second parameter β of the two-parameter Mittag-Leffler function Eα,β(z), z∈ℂ? To answer this question, we generalize the newly introduced one-parameter derivative with non-singular and non-local kernel [A. Atangana and I. Koca, Chaos, Solitons Fractals 89, 447 (2016); A. Atangana and D. Bealeanu (e-print)] by developing a similar two-parameter derivative with non-singular and non-local kernel based on Eα , β(z). We exploit the Agarwal/Erdelyi higher transcendental functions together with their Laplace transforms to explicitly establish the Laplace transform's expressions of the two-parameter derivatives, necessary for solving related fractional differential equations. Explicit expression of the associated two-parameter fractional integral is also established. Concrete applications are done on atmospheric convection process by using Lorenz non-linear simple system. Existence result for the model is provided and a numerical scheme established. As expected, solutions exhibit chaotic behaviors for α less than 0.55, and this chaos is not interrupted by the impact of β. Rather, this second parameter seems to indirectly squeeze and rotate the solutions, giving an impression of twisting. The whole graphics seem to have completely changed its orientation to a particular direction. This is a great observation that clearly shows the substantial impact of the second parameter of Eα , β(z), certainly opening new doors to modeling with two-parameter derivatives.

A theoretical study of the omega-phase transformation in metals

NASA Astrophysics Data System (ADS)

Sanati, Mahdi

I have studied the formation of o-phase from electronic and mesoscopic (domain wall) points of view. To study the formation of domain walls, I have extended the Landau model of Cook for the o-phase transition by including a spatial gradient (Ginzburg) term of the scalar order parameter. In general, the Landau free energy is an asymmetric double-well potential. From the variational derivative of the total free energy I obtained a static equilibrium condition. By solving this equation for different physical parameters and boundary conditions, I obtained different quasi-one-dimensional soliton-like solutions. These solutions correspond to three different types of domain walls between the o-phase and the beta-matrix. These results are used to model the formation of the o-phase in bcc Ti. Canonical band model and first principles calculations confirmed the instability of the bcc-phase of group III and IV transition metals with respect to the o-phase transformation. I showed that the d-electron density is the controlling parameter for this type of the transformation. Also the possibility of formation of the o-phase for rare earth metals is discussed. First-principles full-potential linear muffin-tin orbital method (FPLMTO) calculations are performed for o-type displacement of the atoms to study the formation of the o-phase in TiAl and Ti 3Al2Nb alloys. The results of my calculations showed an instability in ordered B2 TiAl structure with respect to the o-phase when one third of the Al atoms are replaced by Nb atoms. These phenomena are explained, first by symmetry arguments; then a pair potential model is used to illustrate this instability based on interactions between different pair of atoms derived from the electronic structure. In addition, importance of the atomic arrangements on the structural stability of the Ti3Al2 Nb system is discussed.

Bound vector solitons and soliton complexes for the coupled nonlinear Schrödinger equations.

PubMed

Sun, Zhi-Yuan; Gao, Yi-Tian; Yu, Xin; Liu, Wen-Jun; Liu, Ying

2009-12-01

Dynamic features describing the collisions of the bound vector solitons and soliton complexes are investigated for the coupled nonlinear Schrödinger (CNLS) equations, which model the propagation of the multimode soliton pulses under some physical situations in nonlinear fiber optics. Equations of such type have also been seen in water waves and plasmas. By the appropriate choices of the arbitrary parameters for the multisoliton solutions derived through the Hirota bilinear method, the periodic structures along the propagation are classified according to the relative relations of the real wave numbers. Furthermore, parameters are shown to control the intensity distributions and interaction patterns for the bound vector solitons and soliton complexes. Transformations of the soliton types (shape changing with intensity redistribution) during the collisions of those stationary structures with the regular one soliton are discussed, in which a class of inelastic properties is involved. Discussions could be expected to be helpful in interpreting such structures in the multimode nonlinear fiber optics and equally applied to other systems governed by the CNLS equations, e.g., the plasma physics and Bose-Einstein condensates.

Applying transfer matrix method to the estimation of the modal characteristics of the NASA Mini-Mass Truss

NASA Technical Reports Server (NTRS)

Shen, Ji-Yao; Taylor, Lawrence W., Jr.

1994-01-01

It is beneficial to use a distributed parameter model for large space structures because the approach minimizes the number of model parameters. Holzer's transfer matrix method provides a useful means to simplify and standardize the procedure for solving the system of partial differential equations. Any large space structures can be broken down into sub-structures with simple elastic and dynamical properties. For each single element, such as beam, tether, or rigid body, we can derive the corresponding transfer matrix. Combining these elements' matrices enables the solution of the global system equations. The characteristics equation can then be formed by satisfying the appropriate boundary conditions. Then natural frequencies and mode shapes can be determined by searching the roots of the characteristic equation at frequencies within the range of interest. This paper applies this methodology, and the maximum likelihood estimation method, to refine the modal characteristics of the NASA Mini-Mast Truss by successively matching the theoretical response to the test data of the truss. The method is being applied to more complex configurations.

Symbolic Regression for the Estimation of Transfer Functions of Hydrological Models

NASA Astrophysics Data System (ADS)

Klotz, D.; Herrnegger, M.; Schulz, K.

2017-11-01

Current concepts for parameter regionalization of spatially distributed rainfall-runoff models rely on the a priori definition of transfer functions that globally map land surface characteristics (such as soil texture, land use, and digital elevation) into the model parameter space. However, these transfer functions are often chosen ad hoc or derived from small-scale experiments. This study proposes and tests an approach for inferring the structure and parametrization of possible transfer functions from runoff data to potentially circumvent these difficulties. The concept uses context-free grammars to generate possible proposition for transfer functions. The resulting structure can then be parametrized with classical optimization techniques. Several virtual experiments are performed to examine the potential for an appropriate estimation of transfer function, all of them using a very simple conceptual rainfall-runoff model with data from the Austrian Mur catchment. The results suggest that a priori defined transfer functions are in general well identifiable by the method. However, the deduction process might be inhibited, e.g., by noise in the runoff observation data, often leading to transfer function estimates of lower structural complexity.

Structural comparative studies on new Mn(II), Cr(III) and Ru(III) complexes derived from 2,4,6-tri-(2-pyridyl)-1,3,5-triazine (TPTZ).

PubMed

Al-Assy, Waleed H; El-Askalany, Abdel Moneum H; Mostafa, Mohsen M

2013-12-01

The structure of a new Mn(II) complex, [Mn(TPTZ)Cl2(H2O)]⋅H2O, was established by a single crystal X-ray diffraction. Crystal data are as follow: monoclinic, P21/c,a = 8.7202 (3)Å, b = 11.5712 (4)Å, c = 20.8675 (9)Å, β=11 (18) × 1010, V = 2029.27 (13)Å(3), Z = 4. The HOMO, LUMO and other DFT parameters on the atoms have been calculated to confirm the geometry of the ligand and its complexes using material studio program. The complexes were characterized by elemental analyses, spectral, magnetic, thermal and cyclic voltammetry measurements. Electronic spectra and magnetic moments of the complexes suggest distorted-octahedral structures around the metal ions (Mn(II), Cr(III) and Ru(III)). The redox properties were investigated by cyclic voltammetry. Kinetic parameters were determined using Coats-Redfern and Horowitz-Metzger methods. The results of DNA studies of the metal complexes promised to be effective in tumour treatment. Copyright © 2013 Elsevier B.V. All rights reserved.

Structural comparative studies on new MnII, CrIII and RuIII complexes derived from 2,4,6-tri-(2-pyridyl)-1,3,5-triazine (TPTZ)

NASA Astrophysics Data System (ADS)

Al-Assy, Waleed H.; El-Askalany, Abdel Moneum H.; Mostafa, Mohsen M.

2013-12-01

The structure of a new MnII complex, [Mn(TPTZ)Cl2(H2O)]ṡH2O, was established by a single crystal X-ray diffraction. Crystal data are as follow: monoclinic, P21/c, a = 8.7202 (3) Å, b = 11.5712 (4) Å, c = 20.8675 (9) Å, β = 11 (18) × 1010, V = 2029.27 (13) Å3, Z = 4. The HOMO, LUMO and other DFT parameters on the atoms have been calculated to confirm the geometry of the ligand and its complexes using material studio program. The complexes were characterized by elemental analyses, spectral, magnetic, thermal and cyclic voltammetry measurements. Electronic spectra and magnetic moments of the complexes suggest distorted-octahedral structures around the metal ions (MnII, CrIII and RuIII). The redox properties were investigated by cyclic voltammetry. Kinetic parameters were determined using Coats-Redfern and Horowitz-Metzger methods. The results of DNA studies of the metal complexes promised to be effective in tumour treatment.

Parameters and structure of lunar regolith in Chang'E-3 landing area from lunar penetrating radar (LPR) data

NASA Astrophysics Data System (ADS)

Dong, Zehua; Fang, Guangyou; Ji, Yicai; Gao, Yunze; Wu, Chao; Zhang, Xiaojuan

2017-01-01

Chang'E-3 (CE-3) landed in the northwest Mare Imbrium, a region that has not been explored before. Yutu rover that released by CE-3 lander carried the first lunar surface penetrating radar (LPR) for exploring lunar regolith thickness and subsurface shallow geological structures. In this paper, based on the LPR data and the Panoramic Camera (PC) data, we first calculate the lunar surface regolith parameters in CE-3 landing area including its permittivity, density, conductivity and FeO + TiO2 content. LPR data provides a higher spatial resolution and more accuracy for the lunar regolith parameters comparing to other remote sensing techniques, such as orbit radar sounder and microwave sensing or earth-based powerful radar. We also derived the regolith thickness and its weathered rate with much better accuracy in the landing area. The results indicate that the regolith growth rate is much faster than previous estimation, the regolith parameters are not uniform even in such a small study area and the thickness and growth rate of lunar regolith here are different from other areas in Mare Imbrium. We infer that the main reason should be geological deformation that caused by multiple impacts of meteorites in different sizes.

Inter-Individual Variability in High-Throughput Risk ...

EPA Pesticide Factsheets

We incorporate realistic human variability into an open-source high-throughput (HT) toxicokinetics (TK) modeling framework for use in a next-generation risk prioritization approach. Risk prioritization involves rapid triage of thousands of environmental chemicals, most which have little or no existing TK data. Chemicals are prioritized based on model estimates of hazard and exposure, to decide which chemicals should be first in line for further study. Hazard may be estimated with in vitro HT screening assays, e.g., U.S. EPA’s ToxCast program. Bioactive ToxCast concentrations can be extrapolated to doses that produce equivalent concentrations in body tissues using a reverse TK approach in which generic TK models are parameterized with 1) chemical-specific parameters derived from in vitro measurements and predicted from chemical structure; and 2) with physiological parameters for a virtual population. Here we draw physiological parameters from realistic estimates of distributions of demographic and anthropometric quantities in the modern U.S. population, based on the most recent CDC NHANES data. A Monte Carlo approach, accounting for the correlation structure in physiological parameters, is used to estimate ToxCast equivalent doses for the most sensitive portion of the population. To quantify risk, ToxCast equivalent doses are compared to estimates of exposure rates based on Bayesian inferences drawn from NHANES urinary analyte biomonitoring data. The inclusion

Generation of tunable radially polarized array beams by controllable coherence

NASA Astrophysics Data System (ADS)

Wang, Jing; Zhang, Jipeng; Zhu, Shijun; Li, Zhenhua

2017-05-01

In this paper, a new method for converting a single radial polarization beam into an arbitrary radially polarized array (RPA) beam such as a radial or rectangular symmetry array in the focal plane by modulating a periodic correlation structure is introduced. The realizability conditions for such source and the beam condition for radiation generated by such source are derived. It is illustrated that both the amplitude and the polarization are controllable by means of initial correlation structure and coherence parameter. Furthermore, by designing the source correlation structure, a tunable NUST-shaped RPA beam is demonstrated, which can find widespread applications in micro-nano engineering. Such a method for generation of arbitrary vector array beams is useful in beam shaping and optical tweezers.

Parameter and Structure Inference for Nonlinear Dynamical Systems

NASA Technical Reports Server (NTRS)

Morris, Robin D.; Smelyanskiy, Vadim N.; Millonas, Mark

2006-01-01

A great many systems can be modeled in the non-linear dynamical systems framework, as x = f(x) + xi(t), where f() is the potential function for the system, and xi is the excitation noise. Modeling the potential using a set of basis functions, we derive the posterior for the basis coefficients. A more challenging problem is to determine the set of basis functions that are required to model a particular system. We show that using the Bayesian Information Criteria (BIC) to rank models, and the beam search technique, that we can accurately determine the structure of simple non-linear dynamical system models, and the structure of the coupling between non-linear dynamical systems where the individual systems are known. This last case has important ecological applications.

Moment tensor inversions using strong motion waveforms of Taiwan TSMIP data, 1993–2009

USGS Publications Warehouse

Chang, Kaiwen; Chi, Wu-Cheng; Gung, Yuancheng; Dreger, Douglas; Lee, William H K.; Chiu, Hung-Chie

2011-01-01

Earthquake source parameters are important for earthquake studies and seismic hazard assessment. Moment tensors are among the most important earthquake source parameters, and are now routinely derived using modern broadband seismic networks around the world. Similar waveform inversion techniques can also apply to other available data, including strong-motion seismograms. Strong-motion waveforms are also broadband, and recorded in many regions since the 1980s. Thus, strong-motion data can be used to augment moment tensor catalogs with a much larger dataset than that available from the high-gain, broadband seismic networks. However, a systematic comparison between the moment tensors derived from strong motion waveforms and high-gain broadband waveforms has not been available. In this study, we inverted the source mechanisms of Taiwan earthquakes between 1993 and 2009 by using the regional moment tensor inversion method using digital data from several hundred stations in the Taiwan Strong Motion Instrumentation Program (TSMIP). By testing different velocity models and filter passbands, we were able to successfully derive moment tensor solutions for 107 earthquakes of Mw >= 4.8. The solutions for large events agree well with other available moment tensor catalogs derived from local and global broadband networks. However, for Mw = 5.0 or smaller events, we consistently over estimated the moment magnitudes by 0.5 to 1.0. We have tested accelerograms, and velocity waveforms integrated from accelerograms for the inversions, and found the results are similar. In addition, we used part of the catalogs to study important seismogenic structures in the area near Meishan Taiwan which was the site of a very damaging earthquake a century ago, and found that the structures were dominated by events with complex right-lateral strike-slip faulting during the recent decade. The procedures developed from this study may be applied to other strong-motion datasets to compliment or fill gaps in catalogs from regional broadband networks and teleseismic networks.

Open clusters. II. Fundamental parameters of B stars in Collinder 223, Hogg 16, NGC 2645, NGC 3114, and NGC 6025

NASA Astrophysics Data System (ADS)

Aidelman, Y.; Cidale, L. S.; Zorec, J.; Panei, J. A.

2015-05-01

Context. The knowledge of accurate values of effective temperature, surface gravity, and luminosity of stars in open clusters is very important not only to derive cluster distances and ages but also to discuss the stellar structure and evolution. Unfortunately, stellar parameters are still very scarce. Aims: Our goal is to study five open clusters to derive stellar parameters of the B and Be star population and discuss the cluster properties. In a near future, we intend to gather a statistically relevant samples of Be stars to discuss their origin and evolution. Methods: We use the Barbier-Chalonge-Divan spectrophotometric system, based on the study of low-resolution spectra around the Balmer discontinuity, since it is independent of the interstellar and circumstellar extinction and provides accurate Hertzsprung-Russell diagrams and stellar parameters. Results: We determine stellar fundamental parameters, such as effective temperatures, surface gravities, spectral types, luminosity classes, absolute and bolometric magnitudes and colour gradient excesses of the stars in the field of Collinder 223, Hogg 16, NGC 2645, NGC 3114, and NGC 6025. Additional information, mainly masses and ages of cluster stellar populations, is obtained using stellar evolution models. In most cases, stellar fundamental parameters have been derived for the first time. We also discuss the derived cluster properties of reddening, age and distance. Conclusions: Collinder 223 cluster parameters are overline{E(B-V) = 0.25 ± 0.03} mag and overline{(mv - M_v)0 = 11.21 ± 0.25} mag. In Hogg 16, we clearly distinguish two groups of stars (Hogg 16a and Hogg 16b) with very different mean true distance moduli (8.91 ± 0.26 mag and 12.51 ± 0.38 mag), mean colour excesses (0.26 ± 0.03 mag and 0.63 ± 0.08 mag), and spectral types (B early-type and B late-/A-type stars, respectively). The farthest group could be merged with Collinder 272. NGC 2645 is a young cluster (<14 Myr) with overline{E(B-V) = 0.58 ± 0.05} mag and overline{(mv - M_v)0 = 12.18 ± 0.30} mag. The cluster parameters of NGC 3114 are overline{E(B-V) = 0.10 ± 0.01} mag and overline{(mv - M_v)0 = 9.20 ± 0.15} mag. This cluster presents an important population of Be star, but it is difficult to define the cluster membership of stars because of the high contamination by field stars or the possible overlapping with a nearby cluster. Finally, we derive the following cluster parameters of NGC 6025: overline{E(B-V) = 0.34 ± 0.02} mag, overline{(mv - M_v)0 = 9.25 ± 0.17} mag, and an age between 40 Myr and 69 Myr. In all the cases, new Be candidate stars are reported based on the appearance of a second Balmer discontinuity. Observations taken at CASLEO, operating under agreement of CONICET and the Universities of La Plata, Córdoba and San Juan, Argentina.

Input design for identification of aircraft stability and control derivatives

NASA Technical Reports Server (NTRS)

Gupta, N. K.; Hall, W. E., Jr.

1975-01-01

An approach for designing inputs to identify stability and control derivatives from flight test data is presented. This approach is based on finding inputs which provide the maximum possible accuracy of derivative estimates. Two techniques of input specification are implemented for this objective - a time domain technique and a frequency domain technique. The time domain technique gives the control input time history and can be used for any allowable duration of test maneuver, including those where data lengths can only be of short duration. The frequency domain technique specifies the input frequency spectrum, and is best applied for tests where extended data lengths, much longer than the time constants of the modes of interest, are possible. These technqiues are used to design inputs to identify parameters in longitudinal and lateral linear models of conventional aircraft. The constraints of aircraft response limits, such as on structural loads, are realized indirectly through a total energy constraint on the input. Tests with simulated data and theoretical predictions show that the new approaches give input signals which can provide more accurate parameter estimates than can conventional inputs of the same total energy. Results obtained indicate that the approach has been brought to the point where it should be used on flight tests for further evaluation.

Synthesis and Antidepressant Activity Profile of Some Novel Benzothiazole Derivatives.

PubMed

Demir Özkay, Ümide; Kaya, Ceren; Acar Çevik, Ulviye; Can, Özgür Devrim

2017-09-07

Within the scope of our new antidepressant drug development efforts, in this study, we synthesized eight novel benzothiazole derivatives 3a - 3h . The chemical structures of the synthesized compounds were elucidated by spectroscopic methods. Test compounds were administered orally at a dose of 40 mg/kg to mice 24, 5 and 1 h before performing tail suspension, modified forced swimming, and activity cage tests. The obtained results showed that compounds 3c , 3d , 3f - 3h reduced the immobility time of mice as assessed in the tail suspension test. Moreover, in the modified forced swimming tests, the same compounds significantly decreased the immobility, but increased the swimming frequencies of mice, without any alteration in the climbing frequencies. These results, similar to the results induced by the reference drug fluoxetine (20 mg/kg, po), indicated the antidepressant-like activities of the compounds 3c , 3d , 3f - 3h . Owing to the fact that test compounds did not induce any significant alteration in the total number of spontaneous locomotor activities, the antidepressant-like effects of these derivatives seemed to be specific. In order to predict ADME parameters of the synthesized compounds 3a - 3h , some physicochemical parameters were calculated. The ADME prediction study revealed that all synthesized compounds may possess good pharmacokinetic profiles.