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.

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.

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.

A New Method for Determining the Equation of State of Aluminized Explosive

NASA Astrophysics Data System (ADS)

Zhou, Zheng-Qing; Nie, Jian-Xin; Guo, Xue-Yong; Wang, Qiu-Shi; Ou, Zhuo-Cheng; Jiao, Qing-Jie

2015-01-01

The time-dependent Jones—Wilkins—Lee equation of state (JWL-EOS) is applied to describe detonation state products for aluminized explosives. To obtain the time-dependent JWL-EOS parameters, cylinder tests and underwater explosion experiments are performed. According to the result of the wall radial velocity in cylinder tests and the shock wave pressures in underwater explosion experiments, the time-dependent JWL-EOS parameters are determined by iterating these variables in AUTODYN hydrocode simulations until the experimental values are reproduced. In addition, to verify the reliability of the derived JWL-EOS parameters, the aluminized explosive experiment is conducted in concrete. The shock wave pressures in the affected concrete bodies are measured by using manganin pressure sensors, and the rod velocity is obtained by using a high-speed camera. Simultaneously, the shock wave pressure and the rod velocity are calculated by using the derived time-dependent JWL equation of state. The calculated results are in good agreement with the experimental data.

Hydrotreating of coal-derived liquids

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

Lott, S.E.; Stohl, F.V.; Diegert, K.V.

1995-12-31

To develop a database relating hydrotreating parameters to feed and product quality by experimentally evaluating options for hydrotreating whole coal liquids, distillate cuts of coal liquids, petroleum, and blends of coal liquids with petroleum.

Unexpected Reduction of Iminoquinone and Quinone Derivatives in Positive Electrospray Ionization Mass Spectrometry and Possible Mechanism Exploration

NASA Astrophysics Data System (ADS)

Pei, Jiying; Hsu, Cheng-Chih; Zhang, Ruijie; Wang, Yinghui; Yu, Kefu; Huang, Guangming

2017-08-01

Unexpected reduction of iminoquinone (IQ) and quinone derivatives was first reported during positive electrospray ionization mass spectrometry. Upon increasing spray voltage, the intensities of IQ and quinone derivatives decreased drastically, accompanying the increase of the intensities of the reduction products, amodiaquine (AQ) and phenol derivatives. To gain more insight into the mechanism of such reduction, we explored the experimental factors that are influential to corona discharge (CD). The results show that experimental parameters that favor severe CD, including metal spray emitter, using water as spray solvent, sheath gas with low dielectric strength (e.g., nitrogen), and shorter spray tip-to-mass spectrometer inlet distance, facilitated the reduction of IQ and quinone derivatives, implying that the reduction should be closely related to CD in the gas phase. [Figure not available: see fulltext.

An Experimental Investigation Into the Feasibility of Measuring Static and Dynamic Aerodynamic Derivatives in the DSTO Water Tunnel

DTIC Science & Technology

2013-08-01

The SDM was subjected to forced small (0.5) sinusoidal pitching oscillations and derivatives were computed from measured model loads, angles of... aluminium alloy when subjected to both tensile and torsional loading. He joined the Aeronautical Research Laboratories (now called the Defence...oscillations and derivatives were computed from measured model loads, angles of attack, reduced frequency of oscillation and aircraft geometrical parameters

Derivation of site-specific relationships between hydraulic parameters and p-wave velocities based on hydraulic and seismic tomography

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

Brauchler, R.; Doetsch, J.; Dietrich, P.

2012-01-10

In this study, hydraulic and seismic tomographic measurements were used to derive a site-specific relationship between the geophysical parameter p-wave velocity and the hydraulic parameters, diffusivity and specific storage. Our field study includes diffusivity tomograms derived from hydraulic travel time tomography, specific storage tomograms, derived from hydraulic attenuation tomography, and p-wave velocity tomograms, derived from seismic tomography. The tomographic inversion was performed in all three cases with the SIRT (Simultaneous Iterative Reconstruction Technique) algorithm, using a ray tracing technique with curved trajectories. The experimental set-up was designed such that the p-wave velocity tomogram overlaps the hydraulic tomograms by half. Themore » experiments were performed at a wellcharacterized sand and gravel aquifer, located in the Leine River valley near Göttingen, Germany. Access to the shallow subsurface was provided by direct-push technology. The high spatial resolution of hydraulic and seismic tomography was exploited to derive representative site-specific relationships between the hydraulic and geophysical parameters, based on the area where geophysical and hydraulic tests were performed. The transformation of the p-wave velocities into hydraulic properties was undertaken using a k-means cluster analysis. Results demonstrate that the combination of hydraulic and geophysical tomographic data is a promising approach to improve hydrogeophysical site characterization.« less

Sizing aerosolized fractal nanoparticle aggregates through Bayesian analysis of wide-angle light scattering (WALS) data

NASA Astrophysics Data System (ADS)

Huber, Franz J. T.; Will, Stefan; Daun, Kyle J.

2016-11-01

Inferring the size distribution of aerosolized fractal aggregates from the angular distribution of elastically scattered light is a mathematically ill-posed problem. This paper presents a procedure for analyzing Wide-Angle Light Scattering (WALS) data using Bayesian inference. The outcome is probability densities for the recovered size distribution and aggregate morphology parameters. This technique is applied to both synthetic data and experimental data collected on soot-laden aerosols, using a measurement equation derived from Rayleigh-Debye-Gans fractal aggregate (RDG-FA) theory. In the case of experimental data, the recovered aggregate size distribution parameters are generally consistent with TEM-derived values, but the accuracy is impaired by the well-known limited accuracy of RDG-FA theory. Finally, we show how this bias could potentially be avoided using the approximation error technique.

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.

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.

A new analytical method for estimating lumped parameter constants of linear viscoelastic models from strain rate tests

NASA Astrophysics Data System (ADS)

Mattei, G.; Ahluwalia, A.

2018-04-01

We introduce a new function, the apparent elastic modulus strain-rate spectrum, E_{app} ( \\dot{ɛ} ), for the derivation of lumped parameter constants for Generalized Maxwell (GM) linear viscoelastic models from stress-strain data obtained at various compressive strain rates ( \\dot{ɛ}). The E_{app} ( \\dot{ɛ} ) function was derived using the tangent modulus function obtained from the GM model stress-strain response to a constant \\dot{ɛ} input. Material viscoelastic parameters can be rapidly derived by fitting experimental E_{app} data obtained at different strain rates to the E_{app} ( \\dot{ɛ} ) function. This single-curve fitting returns similar viscoelastic constants as the original epsilon dot method based on a multi-curve global fitting procedure with shared parameters. Its low computational cost permits quick and robust identification of viscoelastic constants even when a large number of strain rates or replicates per strain rate are considered. This method is particularly suited for the analysis of bulk compression and nano-indentation data of soft (bio)materials.

Experimental Study of Sound Waves in Sandy Sediment

DTIC Science & Technology

2003-05-01

parameter model ) and measurements (using a reflection ratio technique) includes derivations and measurements of acoustic imped- ances, effective densities...22 2.9 Model Used to Find Acoustic Impedance of Biot Medium . . . . . . . . . . . . . . 24 2.10 Free Body Diagram of...38] derived the complex reflection coefficient of plane acoustic waves from a poro-elastic sediment half-space. The boundary condition model is

Substituent effect study on experimental ¹³C NMR chemical shifts of (3-(substituted phenyl)-cis-4,5-dihydroisoxazole-4,5-diyl)bis(methylene)diacetate derivatives.

PubMed

Kara, Yesim S

2015-12-05

Eleven novel (3-(substituted phenyl)-cis-4,5-dihydroisoxazole-4,5-diyl)bis(methylene) diacetate derivatives were synthesized in the present study. These dihydroisoxazole derivatives were characterized by IR, (1)H NMR, (13)C NMR and elemental analyses. Their (13)C NMR spectra were measured in Deuterochloroform (CDCl3). The correlation analysis for the substituent-induced chemical shift (SCS) with Hammett substituent constant (σ), inductive substituent constant (σI), different of resonance substituent constants (σR, σR(o)) and Swain-Lupton substituent parameters (F, R) were performed using SSP (single substituent parameter), and DSP (dual substituent parameter) methods, as well as single and multiple regression analysis. From the result of regression analysis, the effect of substituent on the (13)C NMR chemical shifts was explained. Copyright © 2015 Elsevier B.V. All rights reserved.

Optimal experimental design for parameter estimation of a cell signaling model.

PubMed

Bandara, Samuel; Schlöder, Johannes P; Eils, Roland; Bock, Hans Georg; Meyer, Tobias

2009-11-01

Differential equation models that describe the dynamic changes of biochemical signaling states are important tools to understand cellular behavior. An essential task in building such representations is to infer the affinities, rate constants, and other parameters of a model from actual measurement data. However, intuitive measurement protocols often fail to generate data that restrict the range of possible parameter values. Here we utilized a numerical method to iteratively design optimal live-cell fluorescence microscopy experiments in order to reveal pharmacological and kinetic parameters of a phosphatidylinositol 3,4,5-trisphosphate (PIP(3)) second messenger signaling process that is deregulated in many tumors. The experimental approach included the activation of endogenous phosphoinositide 3-kinase (PI3K) by chemically induced recruitment of a regulatory peptide, reversible inhibition of PI3K using a kinase inhibitor, and monitoring of the PI3K-mediated production of PIP(3) lipids using the pleckstrin homology (PH) domain of Akt. We found that an intuitively planned and established experimental protocol did not yield data from which relevant parameters could be inferred. Starting from a set of poorly defined model parameters derived from the intuitively planned experiment, we calculated concentration-time profiles for both the inducing and the inhibitory compound that would minimize the predicted uncertainty of parameter estimates. Two cycles of optimization and experimentation were sufficient to narrowly confine the model parameters, with the mean variance of estimates dropping more than sixty-fold. Thus, optimal experimental design proved to be a powerful strategy to minimize the number of experiments needed to infer biological parameters from a cell signaling assay.

Optimization of magnetization transfer measurements: statistical analysis by stochastic simulation. Application to creatine kinase kinetics.

PubMed

Rydzy, M; Deslauriers, R; Smith, I C; Saunders, J K

1990-08-01

A systematic study was performed to optimize the accuracy of kinetic parameters derived from magnetization transfer measurements. Three techniques were investigated: time-dependent saturation transfer (TDST), saturation recovery (SRS), and inversion recovery (IRS). In the last two methods, one of the resonances undergoing exchange is saturated throughout the experiment. The three techniques were compared with respect to the accuracy of the kinetic parameters derived from experiments performed in a given, fixed, amount of time. Stochastic simulation of magnetization transfer experiments was performed to optimize experimental design. General formulas for the relative accuracies of the unidirectional rate constant (k) were derived for each of the three experimental methods. It was calculated that for k values between 0.1 and 1.0 s-1, T1 values between 1 and 10 s, and relaxation delays appropriate for the creatine kinase reaction, the SRS method yields more accurate values of k than does the IRS method. The TDST method is more accurate than the SRS method for reactions where T1 is long and k is large, within the range of k and T1 values examined. Experimental verification of the method was carried out on a solution in which the forward (PCr----ATP) rate constant (kf) of the creatine kinase reaction was measured.

Variational prediction of the mechanical behavior of shape memory alloys based on thermal experiments

NASA Astrophysics Data System (ADS)

Junker, Philipp; Jaeger, Stefanie; Kastner, Oliver; Eggeler, Gunther; Hackl, Klaus

2015-07-01

In this work, we present simulations of shape memory alloys which serve as first examples demonstrating the predicting character of energy-based material models. We begin with a theoretical approach for the derivation of the caloric parts of the Helmholtz free energy. Afterwards, experimental results for DSC measurements are presented. Then, we recall a micromechanical model based on the principle of the minimum of the dissipation potential for the simulation of polycrystalline shape memory alloys. The previously determined caloric parts of the Helmholtz free energy close the set of model parameters without the need of parameter fitting. All quantities are derived directly from experiments. Finally, we compare finite element results for tension tests to experimental data and show that the model identified by thermal measurements can predict mechanically induced phase transformations and thus rationalize global material behavior without any further assumptions.

Ozone generation by negative direct current corona discharges in dry air fed coaxial wire-cylinder reactors

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

Yehia, Ashraf; Mizuno, Akira

An analytical study was made in this paper for calculating the ozone generation by negative dc corona discharges. The corona discharges were formed in a coaxial wire-cylinder reactor. The reactor was fed by dry air flowing with constant rates at atmospheric pressure and room temperature, and stressed by a negative dc voltage. The current-voltage characteristics of the negative dc corona discharges formed inside the reactor were measured in parallel with concentration of the generated ozone under different operating conditions. An empirical equation was derived from the experimental results for calculating the ozone concentration generated inside the reactor. The results, thatmore » have been recalculated by using the derived equation, have agreed with the experimental results over the whole range of the investigated parameters, except in the saturation range for the ozone concentration. Therefore, the derived equation represents a suitable criterion for expecting the ozone concentration generated by negative dc corona discharges in dry air fed coaxial wire-cylinder reactors under any operating conditions in range of the investigated parameters.« less

Application of multiwalled carbon nanotubes and its magnetite derivative for emulsified oil removal from produced water.

PubMed

Ibrahim, Taleb H; Sabri, Muhammad A; Khamis, Mustafa I

2018-05-10

Multiwalled carbon nanotubes and their magnetite derivatives were employed as adsorbents for emulsified oil removal from produced water. The experimental parameters for maximum emulsified oil removal efficiency and effective regeneration of these adsorbents were determined. The optimum parameters in terms of adsorbent dosage, contact time, salinity, pH and temperature were 3.0 g/L, 20.0 min, 0 ppm, 7.0 and 25°C for both adsorbents. Due to their low density, multiwalledcarbon nanotubes could not be successfully employed in packed bed columns. The magnetite derivative has a larger density and hence, for the removal of emulsified oil from produced water packed bed column studies were performed utilizing multiwalled carbon magnetite nanotubes. The packed bed column efficiency and behaviour were evaluated using Thomas, Clark, Yan et al. and Bohart and Adams models. The Yan model was found to best describe the column experimental data. The adsorbents were regenerated using n-hexane and reused several times for oil removal from produced water without any significant decrease in their initial adsorption capacities.

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.

Analysis and Thermodynamic Prediction of Hydrogen Solution in Solid and Liquid Multicomponent Aluminum Alloys

NASA Astrophysics Data System (ADS)

Anyalebechi, P. N.

Reported experimentally determined values of hydrogen solubility in liquid and solid Al-H and Al-H-X (where X = Cu, Si, Zn, Mg, Li, Fe or Ti) systems have been critically reviewed and analyzed in terms of Wagner's interaction parameter. An attempt has been made to use Wagner's interaction parameter and statistic linear regression models derived from reported hydrogen solubility limits for binary aluminum alloys to predict the hydrogen solubility limits in liquid and solid (commercial) multicomponent aluminum alloys. Reasons for the observed poor agreement between the predicted and experimentally determined hydrogen solubility limits are discussed.

The crystallographic, spectroscopic and theoretical studies on (E)-2-(((4-chlorophenyl)imino)methyl)-5-(diethylamino)phenol and (E)-2-(((3-chlorophenyl)imino)methyl)-5-(diethylamino)phenol molecules

NASA Astrophysics Data System (ADS)

Demirtaş, Güneş; Dege, Necmi; Ağar, Erbil; Uzun, Sümeyye Gümüş

2018-01-01

Two new salicylideneaniline (SA) derivative compounds (E)-2-(((4-chlorophenyl)imino)methyl)-5-(diethylamino)phenol, compound (I), and (E)-2-(((3-chlorophenyl)imino)methyl)-5-(diethylamino)phenol, compound (II), have been synthesized and characterized by single crystal X-ray diffraction, IR spectroscopy, 1H NMR, 13C NMR and theoretical methods. Both of the compounds which are Schiff base derivatives are isomer of each other. While the compound (I) crystallizes in centrosymmetric monoclinic space group P 21/c, the compound (II) crystallizes in orthorhombic space group P 212121. The theoretical parameters of the molecules have been calculated by using Hartree-Fock (HF) and density functional theory (DFT/B3LYP) with 6-31G (d,p) basis set. These theoretical parameters have been compared with the experimental parameters obtained by XRD. The experimental geometries of the compounds have been superimposed with the theoretical geometries calculated by HF and DFT methods. Furthermore, the theoretical IR calculations, molecular electrostatic potential maps (MEP) and frontier molecular orbitals have been created for the compounds.

The estimation of material and patch parameters in a PDE-based circular plate model

NASA Technical Reports Server (NTRS)

Banks, H. T.; Smith, Ralph C.; Brown, D. E.; Metcalf, Vern L.; Silcox, R. J.

1995-01-01

The estimation of material and patch parameters for a system involving a circular plate, to which piezoceramic patches are bonded, is considered. A partial differential equation (PDE) model for the thin circular plate is used with the passive and active contributions form the patches included in the internal and external bending moments. This model contains piecewise constant parameters describing the density, flexural rigidity, Poisson ratio, and Kelvin-Voigt damping for the system as well as patch constants and a coefficient for viscous air damping. Examples demonstrating the estimation of these parameters with experimental acceleration data and a variety of inputs to the experimental plate are presented. By using a physically-derived PDE model to describe the system, parameter sets consistent across experiments are obtained, even when phenomena such as damping due to electric circuits affect the system dynamics.

Experimental study of the separating confluent boundary-layer. Volume 2: Experimental data

NASA Technical Reports Server (NTRS)

Braden, J. A.; Whipkey, R. R.; Jones, G. S.; Lilley, D. E.

1983-01-01

An experimental low speed study of the separating confluent boundary layer on a NASA GAW-1 high lift airfoil is described. The airfoil was tested in a variety of high lift configurations comprised of leading edge slat and trailing edge flap combinations. The primary test instrumentation was a two dimensional laser velocimeter (LV) system operating in a backscatter mode. Surface pressures and corresponding LV derived boundary layer profiles are given in terms of velocity components, turbulence intensities and Reynolds shear stresses as characterizing confluent boundary layer behavior up to and beyond stall. LV derived profiles and associated boundary layer parameters and those obtained from more conventional instrumentation such as pitot static transverse, Preston tube measurements and hot-wire surveys are compared.

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.

Stochastic analysis of experimentally determined physical parameters of HPMC:NiCl{sub 2} polymer composites

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

Thejas, Urs G.; Somashekar, R., E-mail: rs@physics.uni-mysore.ac.in; Sangappa, Y.

A stochastic approach to explain the variation of physical parameters in polymer composites is discussed in this study. We have given a statistical model to derive the characteristic variation of physical parameters as a function of dopant concentration. Results of X-ray diffraction study and conductivity have been taken to validate this function, which can be extended to any of the physical parameters and polymer composites. For this study we have considered a polymer composites of HPMC doped with various concentrations of Nickel Chloride.

TRIP-ID: A tool for a smart and interactive identification of Magic Formula tyre model parameters from experimental data acquired on track or test rig

NASA Astrophysics Data System (ADS)

Farroni, Flavio; Lamberti, Raffaele; Mancinelli, Nicolò; Timpone, Francesco

2018-03-01

Tyres play a key role in ground vehicles' dynamics because they are responsible for traction, braking and cornering. A proper tyre-road interaction model is essential for a useful and reliable vehicle dynamics model. In the last two decades Pacejka's Magic Formula (MF) has become a standard in simulation field. This paper presents a Tool, called TRIP-ID (Tyre Road Interaction Parameters IDentification), developed to characterize and to identify with a high grade of accuracy and reliability MF micro-parameters from experimental data deriving from telemetry or from test rig. The tool guides interactively the user through the identification process on the basis of strong diagnostic considerations about the experimental data made evident by the tool itself. A motorsport application of the tool is shown as a case study.

Opto-electronic characterization of third-generation solar cells.

PubMed

Neukom, Martin; Züfle, Simon; Jenatsch, Sandra; Ruhstaller, Beat

2018-01-01

We present an overview of opto-electronic characterization techniques for solar cells including light-induced charge extraction by linearly increasing voltage, impedance spectroscopy, transient photovoltage, charge extraction and more. Guidelines for the interpretation of experimental results are derived based on charge drift-diffusion simulations of solar cells with common performance limitations. It is investigated how nonidealities like charge injection barriers, traps and low mobilities among others manifest themselves in each of the studied cell characterization techniques. Moreover, comprehensive parameter extraction for an organic bulk-heterojunction solar cell comprising PCDTBT:PC 70 BM is demonstrated. The simulations reproduce measured results of 9 different experimental techniques. Parameter correlation is minimized due to the combination of various techniques. Thereby a route to comprehensive and accurate parameter extraction is identified.

Experimental investigation of two-phase heat transfer in a porous matrix.

NASA Technical Reports Server (NTRS)

Von Reth, R.; Frost, W.

1972-01-01

One-dimensional two-phase flow transpiration cooling through porous metal is studied experimentally. The experimental data is compared with a previous one-dimensional analysis. Good agreement with calculated temperature distribution is obtained as long as the basic assumptions of the analytical model are satisfied. Deviations from the basic assumptions are caused by nonhomogeneous and oscillating flow conditions. Preliminary derivation of nondimensional parameters which characterize the stable and unstable flow conditions is given. Superheated liquid droplets observed sputtering from the heated surface indicated incomplete evaporation at heat fluxes well in access of the latent energy transport. A parameter is developed to account for the nonequilibrium thermodynamic effects. Measured and calculated pressure drops show contradicting trends which are attributed to capillary forces.

Monitoring early hydration of reinforced concrete structures using structural parameters identified by piezo sensors via electromechanical impedance technique

NASA Astrophysics Data System (ADS)

Talakokula, Visalakshi; Bhalla, Suresh; Gupta, Ashok

2018-01-01

Concrete is the most widely used material in civil engineering construction. Its life begins when the hydration process is activated after mixing the cement granulates with water. In this paper, a non-dimensional hydration parameter, obtained from piezoelectric ceramic (PZT) patches bonded to rebars embedded inside concrete, is employed to monitor the early age hydration of concrete. The non-dimensional hydration parameter is derived from the equivalent stiffness determined from the piezo-impedance transducers using the electro-mechanical impedance (EMI) technique. The focus of the study is to monitor the hydration process of cementitious materials commencing from the early hours and continue till 28 days using single non-dimensional parameter. The experimental results show that the proposed piezo-based non-dimensional hydration parameter is very effective in monitoring the early age hydration, as it has been derived from the refined structural impedance parameters, obtained by eliminating the PZT contribution, and using both the real and imaginary components of the admittance signature.

Holographic superconductivity from higher derivative theory

NASA Astrophysics Data System (ADS)

Wu, Jian-Pin; Liu, Peng

2017-11-01

We construct a 6 derivative holographic superconductor model in the 4-dimensional bulk spacetimes, in which the normal state describes a quantum critical (QC) phase. The phase diagram (γ1 ,Tˆc) and the condensation as the function of temperature are worked out numerically. We observe that with the decrease of the coupling parameter γ1, the critical temperature Tˆc decreases and the formation of charged scalar hair becomes harder. We also calculate the optical conductivity. An appealing characteristic is a wider extension of the superconducting energy gap, comparing with that of 4 derivative theory. It is expected that this phenomena can be observed in the real materials of high temperature superconductor. Also the Homes' law in our present models with 4 and 6 derivative corrections is explored. We find that in certain range of parameters γ and γ1, the experimentally measured value of the universal constant C in Homes' law can be obtained.

Fractional two-compartmental model for articaine serum levels

NASA Astrophysics Data System (ADS)

Petronijevic, Branislava; Sarcev, Ivan; Zorica, Dusan; Janev, Marko; Atanackovic, Teodor M.

2016-06-01

Two fractional two-compartmental models are applied to the pharmacokinetics of articaine. Integer order derivatives are replaced by fractional derivatives, either of different, or of same orders. Models are formulated so that the mass balance is preserved. Explicit forms of the solutions are obtained in terms of the Mittag-Leffler functions. Pharmacokinetic parameters are determined by the use of the evolutionary algorithm and trust regions optimization to recover the experimental data.

Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions.

PubMed

Kashefolgheta, Sadra; Vila Verde, Ana

2017-08-09

We present a set of Lennard-Jones parameters for classical, all-atom models of acetate and various alkylated and non-alkylated forms of sulfate, sulfonate and phosphate ions, optimized to reproduce their interactions with water and with the physiologically relevant sodium, ammonium and methylammonium cations. The parameters are internally consistent and are fully compatible with the Generalized Amber Force Field (GAFF), the AMBER force field for proteins, the accompanying TIP3P water model and the sodium model of Joung and Cheatham. The parameters were developed primarily relying on experimental information - hydration free energies and solution activity derivatives at 0.5 m concentration - with ab initio, gas phase calculations being used for the cases where experimental information is missing. The ab initio parameterization scheme presented here is distinct from other approaches because it explicitly connects gas phase binding energies to intermolecular interactions in solution. We demonstrate that the original GAFF/AMBER parameters often overestimate anion-cation interactions, leading to an excessive number of contact ion pairs in solutions of carboxylate ions, and to aggregation in solutions of divalent ions. GAFF/AMBER parameters lead to excessive numbers of salt bridges in proteins and of contact ion pairs between sodium and acidic protein groups, issues that are resolved by using the optimized parameters presented here.

Carbon-13 and proton nuclear magnetic resonance analysis of shale-derived refinery products and jet fuels and of experimental referee broadened-specification jet fuels

NASA Technical Reports Server (NTRS)

Dalling, D. K.; Bailey, B. K.; Pugmire, R. J.

1984-01-01

A proton and carbon-13 nuclear magnetic resonance (NMR) study was conducted of Ashland shale oil refinery products, experimental referee broadened-specification jet fuels, and of related isoprenoid model compounds. Supercritical fluid chromatography techniques using carbon dioxide were developed on a preparative scale, so that samples could be quantitatively separated into saturates and aromatic fractions for study by NMR. An optimized average parameter treatment was developed, and the NMR results were analyzed in terms of the resulting average parameters; formulation of model mixtures was demonstrated. Application of novel spectroscopic techniques to fuel samples was investigated.

Experimental Aspects in Beam Characterization

NASA Astrophysics Data System (ADS)

Sona, Alberto

2004-08-01

Beam characterization is the pre-requisite of any research exploiting light beams, especially in cases involving laser beams. One can rely on the beam parameters provided by the manufacturer but often they are inadequate and/or not sufficient for the experimental data analysis. The full characterization of a laser beam can require the determination of many parameters (about ten for a generic beam); however for symmetrical beams the significant ones can reduce to only to a few. The characterization can be performed with the accuracy requested by the application and limited to the relevant parameters. The main parameters of interest will be defined and the measurement procedures and equipment will be discussed. The ISO standards consider the following parameters mainly of interest for industrial applications: 1) Beam widths, divergence angle and beam propagation ratio. 2) Power, energy density distribution 3) Parameters for stigmatic and simple astigmatic beams 4) Parameters for general astigmatic beams 5) Geometrical laser beams classification and propagation 6) Power, energy and temporal characteristics 7) Beam positional stability 8) Beam polarization 9) Spectral characteristics 10) Shape of a laser wavefront: Phase distribution All the above points will be briefly discussed as regards the experimental problems involved. Special attention will be given to the methods for measuring the intensity distribution and to the related instrumentation to derive the Beam propagation ratio, the Beam Quality factor M2 or the Beam Parameters Product. Examples of the parameters relevance for specific applications will be given. Depending on the spectral range, specific detectors are used: CCD cameras with detector arrays in the visible and near infrared, thermocameras with a single detector and scanning system for the medium and far IR. The major problems in data collection and processing will be discussed. Another new and not yet fully investigated area is the characterization of laser beam by wavefront measuring instruments. One possible approach is the use of self-referencing interferometers such as the point diffraction interferometers. Alternatively wavefront gradient measuring instruments can be used such as the Hartmann-Shack sensors. Wavefront intensity and phase joint distributions can now be measured at the same time. This can provide in addition new methods to derive the modal content. A short review of the experimental problems in this area still looking for a practical solution will be given. Note from Publisher: This article contains the abstract and references only.

Electrochemical carbon dioxide concentrator: Math model

NASA Technical Reports Server (NTRS)

Marshall, R. D.; Schubert, F. H.; Carlson, J. N.

1973-01-01

A steady state computer simulation model of an Electrochemical Depolarized Carbon Dioxide Concentrator (EDC) has been developed. The mathematical model combines EDC heat and mass balance equations with empirical correlations derived from experimental data to describe EDC performance as a function of the operating parameters involved. The model is capable of accurately predicting performance over EDC operating ranges. Model simulation results agree with the experimental data obtained over the prediction range.

The modified extended Hansen method to determine partial solubility parameters of drugs containing a single hydrogen bonding group and their sodium derivatives: benzoic acid/Na and ibuprofen/Na.

PubMed

Bustamante, P; Pena, M A; Barra, J

2000-01-20

Sodium salts are often used in drug formulation but their partial solubility parameters are not available. Sodium alters the physical properties of the drug and the knowledge of these parameters would help to predict adhesion properties that cannot be estimated using the solubility parameters of the parent acid. This work tests the applicability of the modified extended Hansen method to determine partial solubility parameters of sodium salts of acidic drugs containing a single hydrogen bonding group (ibuprofen, sodium ibuprofen, benzoic acid and sodium benzoate). The method uses a regression analysis of the logarithm of the experimental mole fraction solubility of the drug against the partial solubility parameters of the solvents, using models with three and four parameters. The solubility of the drugs was determined in a set of solvents representative of several chemical classes, ranging from low to high solubility parameter values. The best results were obtained with the four parameter model for the acidic drugs and with the three parameter model for the sodium derivatives. The four parameter model includes both a Lewis-acid and a Lewis-base term. Since the Lewis acid properties of the sodium derivatives are blocked by sodium, the three parameter model is recommended for these kind of compounds. Comparison of the parameters obtained shows that sodium greatly changes the polar parameters whereas the dispersion parameter is not much affected. Consequently the total solubility parameters of the salts are larger than for the parent acids in good agreement with the larger hydrophilicity expected from the introduction of sodium. The results indicate that the modified extended Hansen method can be applied to determine the partial solubility parameters of acidic drugs and their sodium salts.

Opto-electronic characterization of third-generation solar cells

PubMed Central

Jenatsch, Sandra

2018-01-01

Abstract We present an overview of opto-electronic characterization techniques for solar cells including light-induced charge extraction by linearly increasing voltage, impedance spectroscopy, transient photovoltage, charge extraction and more. Guidelines for the interpretation of experimental results are derived based on charge drift-diffusion simulations of solar cells with common performance limitations. It is investigated how nonidealities like charge injection barriers, traps and low mobilities among others manifest themselves in each of the studied cell characterization techniques. Moreover, comprehensive parameter extraction for an organic bulk-heterojunction solar cell comprising PCDTBT:PC70BM is demonstrated. The simulations reproduce measured results of 9 different experimental techniques. Parameter correlation is minimized due to the combination of various techniques. Thereby a route to comprehensive and accurate parameter extraction is identified. PMID:29707069

Receptor binding kinetics equations: Derivation using the Laplace transform method.

PubMed

Hoare, Sam R J

Measuring unlabeled ligand receptor binding kinetics is valuable in optimizing and understanding drug action. Unfortunately, deriving equations for estimating kinetic parameters is challenging because it involves calculus; integration can be a frustrating barrier to the pharmacologist seeking to measure simple rate parameters. Here, a well-known tool for simplifying the derivation, the Laplace transform, is applied to models of receptor-ligand interaction. The method transforms differential equations to a form in which simple algebra can be applied to solve for the variable of interest, for example the concentration of ligand-bound receptor. The goal is to provide instruction using familiar examples, to enable investigators familiar with handling equilibrium binding equations to derive kinetic equations for receptor-ligand interaction. First, the Laplace transform is used to derive the equations for association and dissociation of labeled ligand binding. Next, its use for unlabeled ligand kinetic equations is exemplified by a full derivation of the kinetics of competitive binding equation. Finally, new unlabeled ligand equations are derived using the Laplace transform. These equations incorporate a pre-incubation step with unlabeled or labeled ligand. Four equations for measuring unlabeled ligand kinetics were compared and the two new equations verified by comparison with numerical solution. Importantly, the equations have not been verified with experimental data because no such experiments are evident in the literature. Equations were formatted for use in the curve-fitting program GraphPad Prism 6.0 and fitted to simulated data. This description of the Laplace transform method will enable pharmacologists to derive kinetic equations for their model or experimental paradigm under study. Application of the transform will expand the set of equations available for the pharmacologist to measure unlabeled ligand binding kinetics, and for other time-dependent pharmacological activities. Copyright © 2017 Elsevier Inc. All rights reserved.

Coherence Measurements for Excited to Excited State Transitions in Barium

NASA Technical Reports Server (NTRS)

Trajmar, S.; Kanik, I.; Karaganov, V.; Zetner, P. W.; Csanak, G.

2000-01-01

Experimental studies concerning elastic and inelastic electron scattering by coherently ensembles of Ba (...6s6p (sub 1)P(sub 1)) atoms with various degrees of alignment will be described. An in-plane, linearly-polarized laser beam was utilized to prepare these target ensembles and the electron scattering signal as a function of polarization angle was measured for several laser geometries at fixed impact energies and scattering angles. From these measurements, we derived cross sections and electron-impact coherence parameters associated with the electron scattering process which is time reverse of the actual experimentally studied process. This interpretation of the experiment is based on the theory of Macek and Herte. The experimental results were also interpreted in terms of cross sections and collision parameters associated with the actual experimental processes. Results obtained so far will be presented and plans for further studies will be discussed.

Fractional viscoelasticity in fractal and non-fractal media: Theory, experimental validation, and uncertainty analysis

NASA Astrophysics Data System (ADS)

Mashayekhi, Somayeh; Miles, Paul; Hussaini, M. Yousuff; Oates, William S.

2018-02-01

In this paper, fractional and non-fractional viscoelastic models for elastomeric materials are derived and analyzed in comparison to experimental results. The viscoelastic models are derived by expanding thermodynamic balance equations for both fractal and non-fractal media. The order of the fractional time derivative is shown to strongly affect the accuracy of the viscoelastic constitutive predictions. Model validation uses experimental data describing viscoelasticity of the dielectric elastomer Very High Bond (VHB) 4910. Since these materials are known for their broad applications in smart structures, it is important to characterize and accurately predict their behavior across a large range of time scales. Whereas integer order viscoelastic models can yield reasonable agreement with data, the model parameters often lack robustness in prediction at different deformation rates. Alternatively, fractional order models of viscoelasticity provide an alternative framework to more accurately quantify complex rate-dependent behavior. Prior research that has considered fractional order viscoelasticity lacks experimental validation and contains limited links between viscoelastic theory and fractional order derivatives. To address these issues, we use fractional order operators to experimentally validate fractional and non-fractional viscoelastic models in elastomeric solids using Bayesian uncertainty quantification. The fractional order model is found to be advantageous as predictions are significantly more accurate than integer order viscoelastic models for deformation rates spanning four orders of magnitude.

A pharmacokinetic model of filgrastim and pegfilgrastim application in normal mice and those with cyclophosphamide-induced granulocytopaenia.

PubMed

Scholz, M; Ackermann, M; Engel, C; Emmrich, F; Loeffler, M; Kamprad, M

2009-12-01

Recombinant human granulocyte colony-stimulating factor (rhG-CSF) is widely used as treatment for granulocytopaenia during cytotoxic chemotherapy; however, optimal scheduling of this pharmaceutical is unknown. Biomathematical models can help to pre-select optimal application schedules but precise pharmacokinetic properties of the pharmaceuticals are required at first. In this study, we have aimed to construct a pharmacokinetic model of G-CSF derivatives filgrastim and pegfilgrastim in mice. Healthy CD-1 mice and those with cyclophosphamide-induced granulocytopaenia were studied after administration of filgrastim and pegfilgrastim in different dosing and timing schedules. Close meshed time series of granulocytes and G-CSF plasma concentrations were determined. An ordinary differential equations model of pharmacokinetics was constructed on the basis of known mechanisms of drug distribution and degradation. Predictions of the model fit well with all experimental data for both filgrastim and pegfilgrastim. We obtained a unique parameter setting for all experimental scenarios. Differences in pharmacokinetics between filgrastim and pegfilgrastim can be explained by different estimates of model parameters rather than by different model mechanisms. Parameter estimates with respect to distribution and clearance of the drug derivatives are in agreement with qualitative experimental results. Dynamics of filgrastim and pegfilgrastim plasma levels can be explained by the same pharmacokinetic model but different model parameters. Beause of a strong clearance mechanism mediated by granulocytes, granulocytotic and granulocytopaenic conditions must be studied simultaneously to construct a reliable model. The pharmacokinetic model will be extended to a murine model of granulopoiesis under chemotherapy and G-CSF application.

Uncertainty Analysis in 3D Equilibrium Reconstruction

DOE PAGES

Cianciosa, Mark R.; Hanson, James D.; Maurer, David A.

2018-02-21

Reconstruction is an inverse process where a parameter space is searched to locate a set of parameters with the highest probability of describing experimental observations. Due to systematic errors and uncertainty in experimental measurements, this optimal set of parameters will contain some associated uncertainty. This uncertainty in the optimal parameters leads to uncertainty in models derived using those parameters. V3FIT is a three-dimensional (3D) equilibrium reconstruction code that propagates uncertainty from the input signals, to the reconstructed parameters, and to the final model. Here in this paper, we describe the methods used to propagate uncertainty in V3FIT. Using the resultsmore » of whole shot 3D equilibrium reconstruction of the Compact Toroidal Hybrid, this propagated uncertainty is validated against the random variation in the resulting parameters. Two different model parameterizations demonstrate how the uncertainty propagation can indicate the quality of a reconstruction. As a proxy for random sampling, the whole shot reconstruction results in a time interval that will be used to validate the propagated uncertainty from a single time slice.« less

Uncertainty Analysis in 3D Equilibrium Reconstruction

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

Cianciosa, Mark R.; Hanson, James D.; Maurer, David A.

Reconstruction is an inverse process where a parameter space is searched to locate a set of parameters with the highest probability of describing experimental observations. Due to systematic errors and uncertainty in experimental measurements, this optimal set of parameters will contain some associated uncertainty. This uncertainty in the optimal parameters leads to uncertainty in models derived using those parameters. V3FIT is a three-dimensional (3D) equilibrium reconstruction code that propagates uncertainty from the input signals, to the reconstructed parameters, and to the final model. Here in this paper, we describe the methods used to propagate uncertainty in V3FIT. Using the resultsmore » of whole shot 3D equilibrium reconstruction of the Compact Toroidal Hybrid, this propagated uncertainty is validated against the random variation in the resulting parameters. Two different model parameterizations demonstrate how the uncertainty propagation can indicate the quality of a reconstruction. As a proxy for random sampling, the whole shot reconstruction results in a time interval that will be used to validate the propagated uncertainty from a single time slice.« less

Magnetostriction and magnetoelastic quantum oscillations in P-type lead telluride

NASA Technical Reports Server (NTRS)

Thompson, T. E.; Aron, P. R.; Chandrasekhar, B. S.; Langenberg, D. N.

1972-01-01

A detailed experimental and theoretical study of quantum oscillations in the magnetostriction and Young's modulus of p-PbTe is presented. The valance band of PbTe is approximated by a spheroidal, nonparabolic model in which the effects of strain on the valance band parameters are described by a deformation potential model. Using appropriate thermodynamic derivatives of the modified Lifshitz-Kosevich expression for the oscillatory parts of the electronic free energy, it is shown that both types of oscillations arise mainly from relative shifts of the valance band maxima due to shear strains, accompanied by intervalley charge transfer. Band parameters derived from the periods, phases, and spin splitting of the oscillations are in generally good agreement with values reported by other workers. A detailed comparison is made of the experimentally observed oscillation amplitudes with those predicted by theory, and satisfactory agreement is found. The ratio of the amplitudes of the two effects yields a value of the valance band deformation potential in good agreement with a value found from piezoresistance experiments by Burke.

Optimal Wonderful Life Utility Functions in Multi-Agent Systems

NASA Technical Reports Server (NTRS)

Wolpert, David H.; Tumer, Kagan; Swanson, Keith (Technical Monitor)

2000-01-01

The mathematics of Collective Intelligence (COINs) is concerned with the design of multi-agent systems so as to optimize an overall global utility function when those systems lack centralized communication and control. Typically in COINs each agent runs a distinct Reinforcement Learning (RL) algorithm, so that much of the design problem reduces to how best to initialize/update each agent's private utility function, as far as the ensuing value of the global utility is concerned. Traditional team game solutions to this problem assign to each agent the global utility as its private utility function. In previous work we used the COIN framework to derive the alternative Wonderful Life Utility (WLU), and experimentally established that having the agents use it induces global utility performance up to orders of magnitude superior to that induced by use of the team game utility. The WLU has a free parameter (the clamping parameter) which we simply set to zero in that previous work. Here we derive the optimal value of the clamping parameter, and demonstrate experimentally that using that optimal value can result in significantly improved performance over that of clamping to zero, over and above the improvement beyond traditional approaches.

Study on the Optimization and Process Modeling of the Rotary Ultrasonic Machining of Zerodur Glass-Ceramic

NASA Astrophysics Data System (ADS)

Pitts, James Daniel

Rotary ultrasonic machining (RUM), a hybrid process combining ultrasonic machining and diamond grinding, was created to increase material removal rates for the fabrication of hard and brittle workpieces. The objective of this research was to experimentally derive empirical equations for the prediction of multiple machined surface roughness parameters for helically pocketed rotary ultrasonic machined Zerodur glass-ceramic workpieces by means of a systematic statistical experimental approach. A Taguchi parametric screening design of experiments was employed to systematically determine the RUM process parameters with the largest effect on mean surface roughness. Next empirically determined equations for the seven common surface quality metrics were developed via Box-Behnken surface response experimental trials. Validation trials were conducted resulting in predicted and experimental surface roughness in varying levels of agreement. The reductions in cutting force and tool wear associated with RUM, reported by previous researchers, was experimentally verified to also extended to helical pocketing of Zerodur glass-ceramic.

Equation of State for RX-08-EL and RX-08-EP

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

Lee, E.L.; Walton, J.

1985-05-07

JWL Equations of State (EOS's) have been estimated for RX-08-EL and RX-08-EP. The estimated JWL EOS parameters are listed. Previously, we derived a JWL EOS for RX-08-EN based on DYNA2D hydrodynamic code cylinder computations and comparisons with experimental cylinder test results are shown. The experimental cylinder shot results for RX-08-EL, shot K-473, were compared to the experimental cylinder shot results for RX-08-EN, shot K-463, as a reference. 10 figs., 6 tabs.

Blade selection for a modern axial-flow compressor

NASA Technical Reports Server (NTRS)

Wright, L. C.

1974-01-01

The procedures leading to successful design of an axial flow compressor are discussed. The three related approaches to cascade selection are: (1) experimental approach which relies on the use of experimental results from identical cascades to satisfy the velocity diagrams calculated, (2) a purely analytical procedure whereby blade shapes are calculated from the theoretical cascade and viscous flow equations, and (3) a semiempirical procedure which used experimental data together with the theoretically derived functional relations to relate the cascade parameters. Diagrams of typical transonic blade sections with uncambered leading edges are presented.

Investigation on Adsorption and the Corrosion Inhibition Effect of Some Novel Hydrazide Derivatives for Mild Steel in HCl Solution

NASA Astrophysics Data System (ADS)

Singh, Dharmendra Kumar; Behera, Debasis; Singh, Mantu Kumar; Udayabhanu, G.; John, Rohith P.

2017-10-01

Two hydrazide derivatives, namely, N'-(thiophene-2-ylmethylene)nicotinic hydrazone (TNH) and N'-(pyrrol-2-ylmethylene)nicotinic hydrazone (PNH), have been synthesized and investigated as corrosion inhibitors for mild steel in 1 M HCl solution by electrochemical, weight loss, field emission-scanning electron microscope (FE-SEM), atomic force microscope (AFM), and quantum chemical calculation methods. The experimental results show that both the compounds are good inhibitors for mild steel in 1 M HCl. They act as mixed type inhibitors with predominating cathodic character. The adsorption of inhibitors obeys the Langmuir adsorption isotherm. Correlation between quantum chemical parameters and experimental results is discussed.

Qualitative comparison of calculated turbulence responses with wind-tunnel measurements for a DC-10 derivative wing with an active control system

NASA Technical Reports Server (NTRS)

Perry, B., III

1981-01-01

Comparisons are presented analytically predicted and experimental turbulence responses of a wind tunnel model of a DC-10 derivative wing equipped with an active control system. The active control system was designed for the purpose of flutter suppression, but it had additional benefit of alleviating gust loads (wing bending moment) by about 25%. Comparisions of various wing responses are presented for variations in active control system parameters and tunnel speed. The analytical turbulence responses were obtained using DYLOFLEX, a computer program for dynamic loads analyses of flexible airplanes with active controls. In general, the analytical predictions agreed reasonably well with the experimental data.

Bell's theorem and the problem of decidability between the views of Einstein and Bohr.

PubMed

Hess, K; Philipp, W

2001-12-04

Einstein, Podolsky, and Rosen (EPR) have designed a gedanken experiment that suggested a theory that was more complete than quantum mechanics. The EPR design was later realized in various forms, with experimental results close to the quantum mechanical prediction. The experimental results by themselves have no bearing on the EPR claim that quantum mechanics must be incomplete nor on the existence of hidden parameters. However, the well known inequalities of Bell are based on the assumption that local hidden parameters exist and, when combined with conflicting experimental results, do appear to prove that local hidden parameters cannot exist. This fact leaves only instantaneous actions at a distance (called "spooky" by Einstein) to explain the experiments. The Bell inequalities are based on a mathematical model of the EPR experiments. They have no experimental confirmation, because they contradict the results of all EPR experiments. In addition to the assumption that hidden parameters exist, Bell tacitly makes a variety of other assumptions; for instance, he assumes that the hidden parameters are governed by a single probability measure independent of the analyzer settings. We argue that the mathematical model of Bell excludes a large set of local hidden variables and a large variety of probability densities. Our set of local hidden variables includes time-like correlated parameters and a generalized probability density. We prove that our extended space of local hidden variables does permit derivation of the quantum result and is consistent with all known experiments.

Huygens' inspired multi-pendulum setups: Experiments and stability analysis

NASA Astrophysics Data System (ADS)

Hoogeboom, F. N.; Pogromsky, A. Y.; Nijmeijer, H.

2016-11-01

This paper examines synchronization of a set of metronomes placed on a lightweight foam platform. Two configurations of the set of metronomes are considered: a row setup containing one-dimensional coupling and a cross setup containing two-dimensional coupling. Depending on the configuration and coupling between the metronomes, i.e., the platform parameters, in- and/or anti-phase synchronized behavior is observed in the experiments. To explain this behavior, mathematical models of a metronome and experimental setups have been derived and used in a local stability analysis. It is numerically and experimentally demonstrated that varying the coupling parameters for both configurations has a significant influence on the stability of the synchronized solutions.

Estimation of kinetics parameters for the adsorption of human serum albumin onto hydroxyapatite-modified silver electrodes by piezoelectric quartz crystal impedance analysis.

PubMed

Tian, Lu; Wei, Wan-Zhi; Mao, You-An

2004-04-01

The adsorption of human serum albumin onto hydroxyapatite-modified silver electrodes has been in situ investigated by utilizing the piezoelectric quartz crystal impedance technique. The changes of equivalent circuit parameters were used to interpret the adsorption process. A kinetic model of two consecutive steps was derived to describe the process and compared with a first-order kinetic model by using residual analysis. The experimental data of frequency shift fitted to the model and kinetics parameters, k1, k2, psi1, psi2 and qr, were obtained. All fitted results were in reasonable agreement with the corresponding experimental results. Two adsorption constants (7.19 kJ mol(-1) and 22.89 kJ mol(-1)) were calculated according to the Arrhenius formula.

Quantitative property-property relationship (QPPR) approach in predicting flotation efficiency of chelating agents as mineral collectors.

PubMed

Natarajan, R; Nirdosh, I; Venuvanalingam, P; Ramalingam, M

2002-07-01

The QPPR approach has been used to model cupferrons as mineral collectors. Separation efficiencies (Es) of these chelating agents have been correlated with property parameters namely, log P, log Koc, substituent-constant sigma, Mullikan and ESP derived charges using multiple regression analysis. Es of substituted-cupferrons in the flotation of a uranium ore could be predicted within experimental error either by log P or log Koc and an electronic parameter. However, when a halo, methoxy or phenyl substituent was in para to the chelating group, experimental Es was greater than the predicted values. Inclusion of a Boolean type indicative parameter improved significantly the predictability power. This approach has been extended to 2-aminothiophenols that were used to float a zinc ore and the correlations were found to be reasonably good.

Computing the modal mass from the state space model in combined experimental-operational modal analysis

NASA Astrophysics Data System (ADS)

Cara, Javier

2016-05-01

Modal parameters comprise natural frequencies, damping ratios, modal vectors and modal masses. In a theoretic framework, these parameters are the basis for the solution of vibration problems using the theory of modal superposition. In practice, they can be computed from input-output vibration data: the usual procedure is to estimate a mathematical model from the data and then to compute the modal parameters from the estimated model. The most popular models for input-output data are based on the frequency response function, but in recent years the state space model in the time domain has become popular among researchers and practitioners of modal analysis with experimental data. In this work, the equations to compute the modal parameters from the state space model when input and output data are available (like in combined experimental-operational modal analysis) are derived in detail using invariants of the state space model: the equations needed to compute natural frequencies, damping ratios and modal vectors are well known in the operational modal analysis framework, but the equation needed to compute the modal masses has not generated much interest in technical literature. These equations are applied to both a numerical simulation and an experimental study in the last part of the work.

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

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.

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.

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.

Dynamics of morphological evolution in experimental Escherichia coli populations.

PubMed

Cui, F; Yuan, B

2016-08-30

Here, we applied a two-stage clonal expansion model of morphological (cell-size) evolution to a long-term evolution experiment with Escherichia coli. Using this model, we derived the incidence function of the appearance of cell-size stability, the waiting time until this morphological stability, and the conditional and unconditional probabilities of morphological stability. After assessing the parameter values, we verified that the calculated waiting time was consistent with the experimental results, demonstrating the effectiveness of the two-stage model. According to the relative contributions of parameters to the incidence function and the waiting time, cell-size evolution is largely determined by the promotion rate, i.e., the clonal expansion rate of selectively advantageous organisms. This rate plays a prominent role in the evolution of cell size in experimental populations, whereas all other evolutionary forces were found to be less influential.

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.

Artificial intelligence in process control: Knowledge base for the shuttle ECS model

NASA Technical Reports Server (NTRS)

Stiffler, A. Kent

1989-01-01

The general operation of KATE, an artificial intelligence controller, is outlined. A shuttle environmental control system (ECS) demonstration system for KATE is explained. The knowledge base model for this system is derived. An experimental test procedure is given to verify parameters in the model.

Conical Pendulum--Linearization Analyses

ERIC Educational Resources Information Center

Dean, Kevin; Mathew, Jyothi

2016-01-01

A theoretical analysis is presented, showing the derivations of seven different linearization equations for the conical pendulum period "T", as a function of radial and angular parameters. Experimental data obtained over a large range of fixed conical pendulum lengths (0.435 m-2.130 m) are plotted with the theoretical lines and…

Viscoelastic material inversion using Sierra-SD and ROL

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

Walsh, Timothy; Aquino, Wilkins; Ridzal, Denis

2014-11-01

In this report we derive frequency-domain methods for inverse characterization of the constitutive parameters of viscoelastic materials. The inverse problem is cast in a PDE-constrained optimization framework with efficient computation of gradients and Hessian vector products through matrix free operations. The abstract optimization operators for first and second derivatives are derived from first principles. Various methods from the Rapid Optimization Library (ROL) are tested on the viscoelastic inversion problem. The methods described herein are applied to compute the viscoelastic bulk and shear moduli of a foam block model, which was recently used in experimental testing for viscoelastic property characterization.

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.

Generic NICA-Donnan model parameters for metal-ion binding by humic substances.

PubMed

Milne, Christopher J; Kinniburgh, David G; van Riemsdijk, Willem H; Tipping, Edward

2003-03-01

A total of 171 datasets of literature and experimental data for metal-ion binding by fulvic and humic acids have been digitized and re-analyzed using the NICA-Donnan model. Generic parameter values have been derived that can be used for modeling in the absence of specific metalion binding measurements. These values complement the previously derived generic descriptions of proton binding. For ions where the ranges of pH, concentration, and ionic strength conditions are well covered by the available data,the generic parameters successfully describe the metalion binding behavior across a very wide range of conditions and for different humic and fulvic acids. Where published data for other metal ions are too sparse to constrain the model well, generic parameters have been estimated by interpolating trends observable in the parameter values of the well-defined data. Recommended generic NICA-Donnan model parameters are provided for 23 metal ions (Al, Am, Ba, Ca, Cd, Cm, Co, CrIII, Cu, Dy, Eu, FeII, FeIII, Hg, Mg, Mn, Ni, Pb, Sr, Thv, UVIO2, VIIIO, and Zn) for both fulvic and humic acids. These parameters probably represent the best NICA-Donnan description of metal-ion binding that can be achieved using existing data.

Microscopic insights into the NMR relaxation based protein conformational entropy meter

PubMed Central

Kasinath, Vignesh; Sharp, Kim A.; Wand, A. Joshua

2013-01-01

Conformational entropy is a potentially important thermodynamic parameter contributing to protein function. Quantitative measures of conformational entropy are necessary for an understanding of its role but have been difficult to obtain. An empirical method that utilizes changes in conformational dynamics as a proxy for changes in conformational entropy has recently been introduced. Here we probe the microscopic origins of the link between conformational dynamics and conformational entropy using molecular dynamics simulations. Simulation of seven pro! teins gave an excellent correlation with measures of side-chain motion derived from NMR relaxation. The simulations show that the motion of methyl-bearing side-chains are sufficiently coupled to that of other side chains to serve as excellent reporters of the overall side-chain conformational entropy. These results tend to validate the use of experimentally accessible measures of methyl motion - the NMR-derived generalized order parameters - as a proxy from which to derive changes in protein conformational entropy. PMID:24007504

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.

Lattice model calculation of elastic and thermodynamic properties at high pressure and temperature. [for alkali halides in NaCl lattice

NASA Technical Reports Server (NTRS)

Demarest, H. H., Jr.

1972-01-01

The elastic constants and the entire frequency spectrum were calculated up to high pressure for the alkali halides in the NaCl lattice, based on an assumed functional form of the inter-atomic potential. The quasiharmonic approximation is used to calculate the vibrational contribution to the pressure and the elastic constants at arbitrary temperature. By explicitly accounting for the effect of thermal and zero point motion, the adjustable parameters in the potential are determined to a high degree of accuracy from the elastic constants and their pressure derivatives measured at zero pressure. The calculated Gruneisen parameter, the elastic constants and their pressure derivatives are in good agreement with experimental results up to about 600 K. The model predicts that for some alkali halides the Grunesen parameter may decrease monotonically with pressure, while for others it may increase with pressure, after an initial decrease.

A second-order shock-expansion method applicable to bodies of revolution near zero lift

NASA Technical Reports Server (NTRS)

1957-01-01

A second-order shock-expansion method applicable to bodies of revolution is developed by the use of the predictions of the generalized shock-expansion method in combination with characteristics theory. Equations defining the zero-lift pressure distributions and the normal-force and pitching-moment derivatives are derived. Comparisons with experimental results show that the method is applicable at values of the similarity parameter, the ratio of free-stream Mach number to nose fineness ratio, from about 0.4 to 2.

Derivation of a formula for the resonance integral for a nonorthogonal basis set

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

In a self-consistent field calculation, a formula for the off-diagonal matrix elements of the core Hamiltonian is derived for a nonorthogonal basis set by a polyatomic approach. A set of parameters is then introduced for the repulsion integral formula of Mataga-Nishimoto to fit the experimental data. The matrix elements computed for the nonorthogonal basis set in the π-electron approximation are transformed to those for an orthogonal basis set by the Löwdin symmetrical orthogonalization. PMID:16593009

Derivation of special relativity from Maxwell and Newton.

PubMed

Dunstan, D J

2008-05-28

Special relativity derives directly from the principle of relativity and from Newton's laws of motion with a single undetermined parameter, which is found from Faraday's and Ampère's experimental work and from Maxwell's own introduction of the displacement current to be the -c(-2) term in the Lorentz transformations. The axiom of the constancy of the speed of light is quite unnecessary. The behaviour and the mechanism of the propagation of light are not at the foundations of special relativity.

Generalized Fractional Derivative Anisotropic Viscoelastic Characterization.

PubMed

Hilton, Harry H

2012-01-18

Isotropic linear and nonlinear fractional derivative constitutive relations are formulated and examined in terms of many parameter generalized Kelvin models and are analytically extended to cover general anisotropic homogeneous or non-homogeneous as well as functionally graded viscoelastic material behavior. Equivalent integral constitutive relations, which are computationally more powerful, are derived from fractional differential ones and the associated anisotropic temperature-moisture-degree-of-cure shift functions and reduced times are established. Approximate Fourier transform inversions for fractional derivative relations are formulated and their accuracy is evaluated. The efficacy of integer and fractional derivative constitutive relations is compared and the preferential use of either characterization in analyzing isotropic and anisotropic real materials must be examined on a case-by-case basis. Approximate protocols for curve fitting analytical fractional derivative results to experimental data are formulated and evaluated.

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.

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.

A procedure for scaling sensory attributes based on multidimensional measurements: application to sensory sharpness of kitchen knives

NASA Astrophysics Data System (ADS)

Takatsuji, Toshiyuki; Tanaka, Ken-ichi

1996-06-01

A procedure is derived by which sensory attributes can be scaled as a function of various physical and/or chemical properties of the object to be tested. This procedure consists of four successive steps: (i) design and experiment, (ii) fabrication of specimens according to the design parameters, (iii) assessment of a sensory attribute using sensory evaluation and (iv) derivation of the relationship between the parameters and the sensory attribute. In these steps an experimental design using orthogonal arrays, analysis of variance and regression analyses are used strategically. When a specimen with the design parameters cannot be physically fabricated, an alternative specimen having parameters closest to the design is selected from a group of specimens which can be physically made. The influence of the deviation of actual parameters from the desired ones is also discussed. A method of confirming the validity of the regression equation is also investigated. The procedure is applied to scale the sensory sharpness of kitchen knives as a function of the edge angle and the roughness of the cutting edge.

Cartesian and polar Schmidt bases for down-converted photons. How high dimensional entanglement protects the shared information from non-ideal measurements

NASA Astrophysics Data System (ADS)

Miatto, F. M.; Brougham, T.; Yao, A. M.

2012-07-01

We derive an analytical form of the Schmidt modes of spontaneous parametric down-conversion (SPDC) biphotons in both Cartesian and polar coordinates. We show that these correspond to Hermite-Gauss (HG) or Laguerre-Gauss (LG) modes only for a specific value of their width, and we show how such value depends on the experimental parameters. The Schmidt modes that we explicitly derive allow one to set up an optimised projection basis that maximises the mutual information gained from a joint measurement. The possibility of doing so with LG modes makes it possible to take advantage of the properties of orbital angular momentum eigenmodes. We derive a general entropic entanglement measure using the Rényi entropy as a function of the Schmidt number, K, and then retrieve the von Neumann entropy, S. Using the relation between S and K we show that, for highly entangled states, a non-ideal measurement basis does not degrade the number of shared bits by a large extent. More specifically, given a non-ideal measurement which corresponds to the loss of a fraction of the total number of modes, we can quantify the experimental parameters needed to generate an entangled SPDC state with a sufficiently high dimensionality to retain any given fraction of shared bits.

Nanostructured diamine-fullerene derivatives: computational density functional theory study and experimental evidence for their formation via gas-phase functionalization.

PubMed

Contreras-Torres, Flavio F; Basiuk, Elena V; Basiuk, Vladimir A; Meza-Laguna, Víctor; Gromovoy, Taras Yu

2012-02-16

Nanostructure derivatives of fullerene C(60) are used in emerging applications of composite matrices, including protective and decorative coating, superadsorbent material, thin films, and lightweight high-strength fiber-reinforced materials, etc. In this study, quantum chemical calculations and experimental studies were performed to analyze the derivatives of diamine-fullerene prepared by the gas-phase solvent-free functionalization technique. In particular, the aliphatic 1,8-diamino-octane and the aromatic 1,5-diaminonaphthalene, which are diamines volatile in vacuum, were studied. We addressed two alternative mechanisms of the amination reaction via polyaddition and cross-linking of C(60) with diamines, using the pure GGA BLYP, PW91, and PBE functionals; further validation calculations were performed using the semiempirical dispersion GGA B97-D functional which contains parameters that have been specially adjusted by a more realistic view on dispersion contributions. In addition, we looked for experimental evidence for the covalent functionalization by using laser desorption/ionization time-of-flight mass spectrometry, thermogravimetric analysis, and atomic force microscopy.

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)

A Thermodynamic Approach for Modeling H2O-CO2 Solubility in Alkali-rich Mafic Magmas at Mid-crustal Pressures

NASA Astrophysics Data System (ADS)

Allison, C. M.; Roggensack, K.; Clarke, A. B.

2017-12-01

Volatile solubility in magmas is dependent on several factors, including composition and pressure. Mafic (basaltic) magmas with high concentrations of alkali elements (Na and K) are capable of dissolving larger quantities of H2O and CO2 than low-alkali basalt. The exsolution of abundant gases dissolved in alkali-rich mafic magmas can contribute to large explosive eruptions. Existing volatile solubility models for alkali-rich mafic magmas are well calibrated below 200 MPa, but at greater pressures the experimental data is sparse. To allow for accurate interpretation of mafic magmatic systems at higher pressures, we conducted a set of mixed H2O-CO2 volatile solubility experiments between 400 and 600 MPa at 1200 °C in six mafic compositions with variable alkali contents. Compositions include magmas from volcanoes in Italy, Antarctica, and Arizona. Results from our experiments indicate that existing volatile solubility models for alkali-rich mafic magmas, if extrapolated beyond their calibrated range, over-predict CO2 solubility at mid-crustal pressures. Physically, these results suggest that volatile exsolution can occur at deeper levels than what can be resolved from the lower-pressure experimental data. Existing thermodynamic models used to calculate volatile solubility at different pressures require two experimentally derived parameters. These parameters represent the partial molar volume of the condensed volatile species in the melt and its equilibrium constant, both calculated at a standard temperature and pressure. We derived these parameters for each studied composition and the corresponding thermodynamic model shows good agreement with the CO2 solubility data of the experiments. A general alkali basalt solubility model was also constructed by establishing a relationship between magma composition and the thermodynamic parameters. We utilize cation fractions from our six compositions along with four compositions from the experimental literature in a linear regression to generate this compositional relationship. Our revised general model provides a new framework to interpret volcanic data, yielding greater depths for melt inclusion entrapment than previously calculated using other models, and it can be applied to mafic magma compositions for which no experimental data is available.

Saturated liquid density of 1,1-difluoroethane(R 152a) and thermodynamic properties along the vapor-liquid coexistence curve

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

Sato, H.; Okada, M.; Uematsu, M.

1987-01-01

Saturated liquid densities of 1,1-difluoroethane (CH/sub 3/CHF/sub 2/) are measured at temperatures from 223 K to 363 K with the estimated uncertainty of +-0.2% by a magnetic densimetry. The experimental results are compared with the available experimental data and some correlations and equations of state. A simple correlation for the saturated liquid density is developed as a function of temperature. This correlation covers the temperature range up to the critical point which reproduces the present experimental results with the percent means deviation of 0.11%. Adding the available experimental data with respect to the vapor pressure, critical parameters, saturated vapor density,more » and the second virial coefficient to the present saturated liquid density data, the parameters of the Redlich-Kwong-Soave equation of state are determined and the thermodynamic properties along the vapor-liquid coexistence curve are derived.« less

Sensitivity study of experimental measures for the nuclear liquid-gas phase transition in the statistical multifragmentation model

NASA Astrophysics Data System (ADS)

Lin, W.; Ren, P.; Zheng, H.; Liu, X.; Huang, M.; Wada, R.; Qu, G.

2018-05-01

The experimental measures of the multiplicity derivatives—the moment parameters, the bimodal parameter, the fluctuation of maximum fragment charge number (normalized variance of Zmax, or NVZ), the Fisher exponent (τ ), and the Zipf law parameter (ξ )—are examined to search for the liquid-gas phase transition in nuclear multifragmention processes within the framework of the statistical multifragmentation model (SMM). The sensitivities of these measures are studied. All these measures predict a critical signature at or near to the critical point both for the primary and secondary fragments. Among these measures, the total multiplicity derivative and the NVZ provide accurate measures for the critical point from the final cold fragments as well as the primary fragments. The present study will provide a guide for future experiments and analyses in the study of the nuclear liquid-gas phase transition.

A framework for accelerated phototrophic bioprocess development: integration of parallelized microscale cultivation, laboratory automation and Kriging-assisted experimental design.

PubMed

Morschett, Holger; Freier, Lars; Rohde, Jannis; Wiechert, Wolfgang; von Lieres, Eric; Oldiges, Marco

2017-01-01

Even though microalgae-derived biodiesel has regained interest within the last decade, industrial production is still challenging for economic reasons. Besides reactor design, as well as value chain and strain engineering, laborious and slow early-stage parameter optimization represents a major drawback. The present study introduces a framework for the accelerated development of phototrophic bioprocesses. A state-of-the-art micro-photobioreactor supported by a liquid-handling robot for automated medium preparation and product quantification was used. To take full advantage of the technology's experimental capacity, Kriging-assisted experimental design was integrated to enable highly efficient execution of screening applications. The resulting platform was used for medium optimization of a lipid production process using Chlorella vulgaris toward maximum volumetric productivity. Within only four experimental rounds, lipid production was increased approximately threefold to 212 ± 11 mg L -1  d -1 . Besides nitrogen availability as a key parameter, magnesium, calcium and various trace elements were shown to be of crucial importance. Here, synergistic multi-parameter interactions as revealed by the experimental design introduced significant further optimization potential. The integration of parallelized microscale cultivation, laboratory automation and Kriging-assisted experimental design proved to be a fruitful tool for the accelerated development of phototrophic bioprocesses. By means of the proposed technology, the targeted optimization task was conducted in a very timely and material-efficient manner.

Effects of cooling system parameters on heat transfer in PAFC stack. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Abdul-Aziz, Ali A.

1985-01-01

Analytical and experimental study for the effects of cooling system parameters on the heat transfer and temperature distribution in the electrode plates of a phosphoric acid fuel-cell has been conducted. An experimental set-up that simulates the operating conditions prevailing in a phosphoric-acid fuel-cell stack was designed and constructed. The set-up was then used to measure the overall heat transfer coefficient, the thermal contact resistance, and the electrode temperature distribution for two different cooling plate configurations. Two types of cooling plate configurations, serpentine and straight, were tested. Air, water, and oil were used as coolants. Measurements for the heat transfer coefficient and the thermal contact resistance were made for various flow rates ranging from 16 to 88 Kg/hr, and stack clamping pressure ranging from O to 3448 Kpa. The experimental results for the overall heat transfer coefficient were utilized to derive mathematical relations for the overall heat transfer coefficient as a function of stack clamping pressure and Reynolds number for the three coolants. The empirically derived formulas were incorporated in a previously developed computer program to predict electrodes temperature distribution and the performance of the stack cooling system. The results obtained were then compared with those available in the literature. The comparison showed maximum deviation of +/- 11%.

K-ε Turbulence Model Parameter Estimates Using an Approximate Self-similar Jet-in-Crossflow Solution

DOE PAGES

DeChant, Lawrence; Ray, Jaideep; Lefantzi, Sophia; ...

2017-06-09

The k-ε turbulence model has been described as perhaps “the most widely used complete turbulence model.” This family of heuristic Reynolds Averaged Navier-Stokes (RANS) turbulence closures is supported by a suite of model parameters that have been estimated by demanding the satisfaction of well-established canonical flows such as homogeneous shear flow, log-law behavior, etc. While this procedure does yield a set of so-called nominal parameters, it is abundantly clear that they do not provide a universally satisfactory turbulence model that is capable of simulating complex flows. Recent work on the Bayesian calibration of the k-ε model using jet-in-crossflow wind tunnelmore » data has yielded parameter estimates that are far more predictive than nominal parameter values. In this paper, we develop a self-similar asymptotic solution for axisymmetric jet-in-crossflow interactions and derive analytical estimates of the parameters that were inferred using Bayesian calibration. The self-similar method utilizes a near field approach to estimate the turbulence model parameters while retaining the classical far-field scaling to model flow field quantities. Our parameter values are seen to be far more predictive than the nominal values, as checked using RANS simulations and experimental measurements. They are also closer to the Bayesian estimates than the nominal parameters. A traditional simplified jet trajectory model is explicitly related to the turbulence model parameters and is shown to yield good agreement with measurement when utilizing the analytical derived turbulence model coefficients. Finally, the close agreement between the turbulence model coefficients obtained via Bayesian calibration and the analytically estimated coefficients derived in this paper is consistent with the contention that the Bayesian calibration approach is firmly rooted in the underlying physical description.« less

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.

Thermal Property Parameter Estimation of TPS Materials

NASA Technical Reports Server (NTRS)

Maddren, Jesse

1998-01-01

Accurate knowledge of the thermophysical properties of TPS (thermal protection system) materials is necessary for pre-flight design and post-flight data analysis. Thermal properties, such as thermal conductivity and the volumetric specific heat, can be estimated from transient temperature measurements using non-linear parameter estimation methods. Property values are derived by minimizing a functional of the differences between measured and calculated temperatures. High temperature thermal response testing of TPS materials is usually done in arc-jet or radiant heating facilities which provide a quasi one-dimensional heating environment. Last year, under the NASA-ASEE-Stanford Fellowship Program, my work focused on developing a radiant heating apparatus. This year, I have worked on increasing the fidelity of the experimental measurements, optimizing the experimental procedures and interpreting the data.

A normalized model for the half-bridge series resonant converter

NASA Technical Reports Server (NTRS)

King, R.; Stuart, T. A.

1981-01-01

Closed-form steady-state equations are derived for the half-bridge series resonant converter with a rectified (dc) load. Normalized curves for various currents and voltages are then plotted as a function of the circuit parameters. Experimental results based on a 10-kHz converter are presented for comparison with the calculations.

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

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.

Kinetics of devolatilization and oxidation of a pulverized biomass in an entrained flow reactor under realistic combustion conditions

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

Jimenez, Santiago; Remacha, Pilar; Ballester, Javier

2008-03-15

In this paper the results of a complete set of devolatilization and combustion experiments performed with pulverized ({proportional_to}500 {mu}m) biomass in an entrained flow reactor under realistic combustion conditions are presented. The data obtained are used to derive the kinetic parameters that best fit the observed behaviors, according to a simple model of particle combustion (one-step devolatilization, apparent oxidation kinetics, thermally thin particles). The model is found to adequately reproduce the experimental trends regarding both volatile release and char oxidation rates for the range of particle sizes and combustion conditions explored. The experimental and numerical procedures, similar to those recentlymore » proposed for the combustion of pulverized coal [J. Ballester, S. Jimenez, Combust. Flame 142 (2005) 210-222], have been designed to derive the parameters required for the analysis of biomass combustion in practical pulverized fuel configurations and allow a reliable characterization of any finely pulverized biomass. Additionally, the results of a limited study on the release rate of nitrogen from the biomass particle along combustion are shown. (author)« less

A mathematical solution for the parameters of three interfering resonances

NASA Astrophysics Data System (ADS)

Han, X.; Shen, C. P.

2018-04-01

The multiple-solution problem in determining the parameters of three interfering resonances from a fit to an experimentally measured distribution is considered from a mathematical viewpoint. It is shown that there are four numerical solutions for a fit with three coherent Breit-Wigner functions. Although explicit analytical formulae cannot be derived in this case, we provide some constraint equations between the four solutions. For the cases of nonrelativistic and relativistic Breit-Wigner forms of amplitude functions, a numerical method is provided to derive the other solutions from that already obtained, based on the obtained constraint equations. In real experimental measurements with more complicated amplitude forms similar to Breit-Wigner functions, the same method can be deduced and performed to get numerical solutions. The good agreement between the solutions found using this mathematical method and those directly from the fit verifies the correctness of the constraint equations and mathematical methodology used. Supported by National Natural Science Foundation of China (NSFC) (11575017, 11761141009), the Ministry of Science and Technology of China (2015CB856701) and the CAS Center for Excellence in Particle Physics (CCEPP)

Third Stokes parameter emission from a periodic water surface

NASA Technical Reports Server (NTRS)

Johnson, J. T.; Kong, J. A.; Shin, R. T.; Staelin, D. H.; Oneill, K.; Lohanick, A.

1991-01-01

An experiment in which the third Stokes parameter thermal emission from a periodic water surface was measured is documented. This parameter is shown to be related to the direction of periodicity of the periodic surface and to approach brightnesses of up to 30 K at X band for the surface used in the experiment. The surface actually analyzed was a 'two-layer' periodic surface; the theory of thermal emission from such a surface is derived and the theoretical results are found to be in good agreement with the experimental measurements. These results further the idea of using the third Stokes parameter emission as an indicator of wind direction over the ocean.

Parameter estimation with bio-inspired meta-heuristic optimization: modeling the dynamics of endocytosis.

PubMed

Tashkova, Katerina; Korošec, Peter; Silc, Jurij; Todorovski, Ljupčo; Džeroski, Sašo

2011-10-11

We address the task of parameter estimation in models of the dynamics of biological systems based on ordinary differential equations (ODEs) from measured data, where the models are typically non-linear and have many parameters, the measurements are imperfect due to noise, and the studied system can often be only partially observed. A representative task is to estimate the parameters in a model of the dynamics of endocytosis, i.e., endosome maturation, reflected in a cut-out switch transition between the Rab5 and Rab7 domain protein concentrations, from experimental measurements of these concentrations. The general parameter estimation task and the specific instance considered here are challenging optimization problems, calling for the use of advanced meta-heuristic optimization methods, such as evolutionary or swarm-based methods. We apply three global-search meta-heuristic algorithms for numerical optimization, i.e., differential ant-stigmergy algorithm (DASA), particle-swarm optimization (PSO), and differential evolution (DE), as well as a local-search derivative-based algorithm 717 (A717) to the task of estimating parameters in ODEs. We evaluate their performance on the considered representative task along a number of metrics, including the quality of reconstructing the system output and the complete dynamics, as well as the speed of convergence, both on real-experimental data and on artificial pseudo-experimental data with varying amounts of noise. We compare the four optimization methods under a range of observation scenarios, where data of different completeness and accuracy of interpretation are given as input. Overall, the global meta-heuristic methods (DASA, PSO, and DE) clearly and significantly outperform the local derivative-based method (A717). Among the three meta-heuristics, differential evolution (DE) performs best in terms of the objective function, i.e., reconstructing the output, and in terms of convergence. These results hold for both real and artificial data, for all observability scenarios considered, and for all amounts of noise added to the artificial data. In sum, the meta-heuristic methods considered are suitable for estimating the parameters in the ODE model of the dynamics of endocytosis under a range of conditions: With the model and conditions being representative of parameter estimation tasks in ODE models of biochemical systems, our results clearly highlight the promise of bio-inspired meta-heuristic methods for parameter estimation in dynamic system models within system biology.

Parameter estimation with bio-inspired meta-heuristic optimization: modeling the dynamics of endocytosis

PubMed Central

2011-01-01

Background We address the task of parameter estimation in models of the dynamics of biological systems based on ordinary differential equations (ODEs) from measured data, where the models are typically non-linear and have many parameters, the measurements are imperfect due to noise, and the studied system can often be only partially observed. A representative task is to estimate the parameters in a model of the dynamics of endocytosis, i.e., endosome maturation, reflected in a cut-out switch transition between the Rab5 and Rab7 domain protein concentrations, from experimental measurements of these concentrations. The general parameter estimation task and the specific instance considered here are challenging optimization problems, calling for the use of advanced meta-heuristic optimization methods, such as evolutionary or swarm-based methods. Results We apply three global-search meta-heuristic algorithms for numerical optimization, i.e., differential ant-stigmergy algorithm (DASA), particle-swarm optimization (PSO), and differential evolution (DE), as well as a local-search derivative-based algorithm 717 (A717) to the task of estimating parameters in ODEs. We evaluate their performance on the considered representative task along a number of metrics, including the quality of reconstructing the system output and the complete dynamics, as well as the speed of convergence, both on real-experimental data and on artificial pseudo-experimental data with varying amounts of noise. We compare the four optimization methods under a range of observation scenarios, where data of different completeness and accuracy of interpretation are given as input. Conclusions Overall, the global meta-heuristic methods (DASA, PSO, and DE) clearly and significantly outperform the local derivative-based method (A717). Among the three meta-heuristics, differential evolution (DE) performs best in terms of the objective function, i.e., reconstructing the output, and in terms of convergence. These results hold for both real and artificial data, for all observability scenarios considered, and for all amounts of noise added to the artificial data. In sum, the meta-heuristic methods considered are suitable for estimating the parameters in the ODE model of the dynamics of endocytosis under a range of conditions: With the model and conditions being representative of parameter estimation tasks in ODE models of biochemical systems, our results clearly highlight the promise of bio-inspired meta-heuristic methods for parameter estimation in dynamic system models within system biology. PMID:21989196

A biomechanical model for fibril recruitment: Evaluation in tendons and arteries.

PubMed

Bevan, Tim; Merabet, Nadege; Hornsby, Jack; Watton, Paul N; Thompson, Mark S

2018-06-06

Simulations of soft tissue mechanobiological behaviour are increasingly important for clinical prediction of aneurysm, tendinopathy and other disorders. Mechanical behaviour at low stretches is governed by fibril straightening, transitioning into load-bearing at recruitment stretch, resulting in a tissue stiffening effect. Previous investigations have suggested theoretical relationships between stress-stretch measurements and recruitment probability density function (PDF) but not derived these rigorously nor evaluated these experimentally. Other work has proposed image-based methods for measurement of recruitment but made use of arbitrary fibril critical straightness parameters. The aim of this work was to provide a sound theoretical basis for estimating recruitment PDF from stress-stretch measurements and to evaluate this relationship using image-based methods, clearly motivating the choice of fibril critical straightness parameter in rat tail tendon and porcine artery. Rigorous derivation showed that the recruitment PDF may be estimated from the second stretch derivative of the first Piola-Kirchoff tissue stress. Image-based fibril recruitment identified the fibril straightness parameter that maximised Pearson correlation coefficients (PCC) with estimated PDFs. Using these critical straightness parameters the new method for estimating recruitment PDF showed a PCC with image-based measures of 0.915 and 0.933 for tendons and arteries respectively. This method may be used for accurate estimation of fibril recruitment PDF in mechanobiological simulation where fibril-level mechanical parameters are important for predicting cell behaviour. Copyright © 2018 Elsevier Ltd. All rights reserved.

A hybrid approach to predict the relationship between tablet tensile strength and compaction pressure using analytical powder compression.

PubMed

Persson, Ann-Sofie; Alderborn, Göran

2018-04-01

The objective was to present a hybrid approach to predict the strength-pressure relationship (SPR) of tablets using common compression parameters and a single measurement of tablet tensile strength. Experimental SPR were derived for six pharmaceutical powders with brittle and ductile properties and compared to predicted SPR based on a three-stage approach. The prediction was based on the Kawakita b -1 parameter and the in-die Heckel yield stress, an estimate of maximal tensile strength, and a parameter proportionality factor α. Three values of α were used to investigate the influence of the parameter on the SPR. The experimental SPR could satisfactorily be described by the three stage model, however for sodium bicarbonate the tensile strength plateau could not be observed experimentally. The shape of the predicted SPR was to a minor extent influenced by the Kawakita b -1 but the width of the linear region was highly influenced by α. An increased α increased the width of the linear region and thus also the maximal predicted tablet tensile strength. Furthermore, the correspondence between experimental and predicted SPR was influenced by the α value and satisfactory predictions were in general obtained for α = 4.1 indicating the predictive potential of the hybrid approach. Copyright © 2017 The Authors. Published by Elsevier B.V. All rights reserved.

Modeling and experimental design for metabolic flux analysis of lysine-producing Corynebacteria by mass spectrometry.

PubMed

Wittmann, C; Heinzle, E

2001-04-01

Experimental design of (13)C-tracer studies for metabolic flux analysis with mass spectrometric determination of labeling patterns was performed for the central metabolism of Corynebacterium glutamicum comprising various flux scenarios. Ratio measurement of mass isotopomer pools of Corynebacterium products lysine, alanine, and trehalose is sufficient to quantify the flux partitioning ratios (i) between glycolysis and pentose phosphate pathways (Phi(PPP)), (ii) between the split pathways in the lysine biosynthesis (Phi(DH)), (iii) at the pyruvate node (Phi(PC)), and reversibilities of (iv) glucose 6-phosphate isomerase (zeta(PGI)), (v) at the pyruvate node (zeta(PC/PEPCK)), and (vi) of transaldolase and transketolases in the PPP. Weighted sensitivities for flux parameters were derived from partial derivatives to quantitatively evaluate experimental approaches and predict precision for estimated flux parameters. Deviation of intensity ratios from ideal values of 1 was used as weighting function. Weighted flux sensitivities can be used to identify optimal type and degree of tracer labeling or potential intensity ratios to be measured. Experimental design for lysine-producing strain C. glutamicum MH 20-22B (Marx et al., Biotechnol. Bioeng. 49, 111-129, 1996) and various potential mutants with different alterations in the flux pattern showed that specific tracer labelings are optimal to quantify a certain flux parameter uninfluenced by the overall flux situation. Identified substrates of choice are [1-(13)C]glucose for the estimation of Phi(PPP) and zeta(PGI) and a 1 : 1 mixture of [U-(12)C/U-(13)C]glucose for the determination of zeta(PC/PEPCK). Phi(PC) can be quantified by feeding [4-(13)C]glucose or [U-(12)C/U-(13)C]glucose (1 : 1), whereas Phi(DH) is accessible via [4-(13)C]glucose. The sensitivity for the quantification of a certain flux parameter can be influenced by superposition through other flux parameters in the network, but substrate and measured mass isotopomers of choice remain the same. In special cases, reduced labeling degree of the tracer substrate can increase the precision of flux analysis. Enhanced precision and flux information can be achieved via multiply labeled substrates. The presented approach can be applied for effective experimental design of (13)C tracer studies for metabolic flux analysis. Intensity ratios of other products such as glutamate, valine, phenylalanine, and riboflavin also sensitively reflect flux parameters, which underlines the great potential of mass spectrometry for flux analysis. Copyright 2001 Academic Press.

Experimental validation of the RATE tool for inferring HLA restrictions of T cell epitopes.

PubMed

Paul, Sinu; Arlehamn, Cecilia S Lindestam; Schulten, Veronique; Westernberg, Luise; Sidney, John; Peters, Bjoern; Sette, Alessandro

2017-06-21

The RATE tool was recently developed to computationally infer the HLA restriction of given epitopes from immune response data of HLA typed subjects without additional cumbersome experimentation. Here, RATE was validated using experimentally defined restriction data from a set of 191 tuberculosis-derived epitopes and 63 healthy individuals with MTB infection from the Western Cape Region of South Africa. Using this experimental dataset, the parameters utilized by the RATE tool to infer restriction were optimized, which included relative frequency (RF) of the subjects responding to a given epitope and expressing a given allele as compared to the general test population and the associated p-value in a Fisher's exact test. We also examined the potential for further optimization based on the predicted binding affinity of epitopes to potential restricting HLA alleles, and the absolute number of individuals expressing a given allele and responding to the specific epitope. Different statistical measures, including Matthew's correlation coefficient, accuracy, sensitivity and specificity were used to evaluate performance of RATE as a function of these criteria. Based on our results we recommend selection of HLA restrictions with cutoffs of p-value < 0.01 and RF ≥ 1.3. The usefulness of the tool was demonstrated by inferring new HLA restrictions for epitope sets where restrictions could not be experimentally determined due to lack of necessary cell lines and for an additional data set related to recognition of pollen derived epitopes from allergic patients. Experimental data sets were used to validate RATE tool and the parameters used by the RATE tool to infer restriction were optimized. New HLA restrictions were identified using the optimized RATE tool.

Determination of Material Constitutive Laws for Inconel 718 Superalloy Under Different Strain Rates and Working Temperatures

NASA Astrophysics Data System (ADS)

Grzesik, W.; Niesłony, P.; Laskowski, P.

2017-12-01

In this paper, a special procedure for the prediction of parameters of the Johnson-Cook constitutive material models is proposed based on the experimental data and specially developed MATLAB scripts which allow advanced modeling of complex 3D response surfaces. Experimental investigations concern two various strain rates of 10-3 and 101 1/s and the testing temperature ranging from the ambient up to 700 °C. As a result, a set of mathematical equations which fit the experimental data is determined. The applicability of the experimentally derived constitutive models to the FEM modeling of real machining processes of Inconel 718 alloy is verified.

Facile synthesis, single crystal analysis, and computational studies of sulfanilamide derivatives

NASA Astrophysics Data System (ADS)

Tahir, Muhammad Nawaz; Khalid, Muhammad; Islam, Ayesha; Ali Mashhadi, Syed Muddassir; Braga, Ataualpa A. C.

2017-01-01

Antibacterial resistance is a worldwide problem. Sulfanilamide is widely used antibacterial. For the first time, we report here a simple method for the derivative synthesis of the title drugs, single crystal XRD and density functional theory (DFT) studies. The optimized molecular structure, natural bond orbital (NBO), frontier molecular orbitals (FMOs) molecular electrostatic potential studies (MEP) and Mulliken population analysis (MPA) have been performed using M06-2X/6-31G(d, p). The FT-IR spectra and thermodynamic parameters were calculated at M06-2X/6-311 + G(2d,p) and B3LYP/6-31G(d, p) levels respectively, while, the UV-Vis analysis was performed using TD-DFT/B3LYP/6-31G(d, p) method. The experimental FT-IR spectra of both compounds were also carried out to reconfirm sbnd H⋯Osbnd hydrogen bonds. The DFT optimized parameters exhibiting good agreement with the experimental data. NBO analysis explored the hyper conjugative interaction and stability of title crystals, especially, reconfirmed the existence of sbnd H⋯Osbnd hydrogen bonds between the dimers. The FT-IR, thermodynamic parameters, MEP and MPA also revealed the hydrogen bonding detail is harmonious to XRD data. As a matter of the fact, the hydrogen bonding is a significant parameter for the understanding and design of molecular crystals, subsequently; it can also play a vital role in the supramolecular chemistry. Moreover, the global reactivity descriptors suggest that title compounds might be bioactive.

Thermophysical fundamentals of cyclonic recirculating heating devices

NASA Astrophysics Data System (ADS)

Karpov, S. V.; Zagoskin, A. A.

2017-10-01

This report presents the results of experimental and theoretical research of aerodynamics and convective heat transfer in cyclone devices with the new system of external recirculation of heating gas under the influence of radial pressure gradient in a heat carrier’s swirling turbulent flow. The dynamic problem of tangential velocity distribution in a clearance volume is solved at various re-circulation ratio values including limiting quantities (kr = 0; 1) and variations in cyclonic combustion chamber’s design parameters and operating conditions (Rer); the integrated calculation ratios for fundamental aerodynamic characteristics of a recirculation device are derived. The first experimental and numerical studies of convective heat transfer on internal and external surfaces of a hollow shaft in a swirling recirculation flow are derived through the instrumentality of OpenFOAM, these studies are also conducted for a setting of several cylindrical solid inserts. The external surface heat problem of a hollow cylindrical insert is solved with integral and digital methods; generalized similarity equations for the internal and external surfaces extended in range of Reynolds number are derived. The experimental data is in reasonable agreement with the derived curves and the results of mathematic modelling of convective heat transfer. Calculation recommendations for optimal selection of kr values at various ratios of their geometric characteristics and products utilization rate are obtained.

Simultaneous versus sequential optimal experiment design for the identification of multi-parameter microbial growth kinetics as a function of temperature.

PubMed

Van Derlinden, E; Bernaerts, K; Van Impe, J F

2010-05-21

Optimal experiment design for parameter estimation (OED/PE) has become a popular tool for efficient and accurate estimation of kinetic model parameters. When the kinetic model under study encloses multiple parameters, different optimization strategies can be constructed. The most straightforward approach is to estimate all parameters simultaneously from one optimal experiment (single OED/PE strategy). However, due to the complexity of the optimization problem or the stringent limitations on the system's dynamics, the experimental information can be limited and parameter estimation convergence problems can arise. As an alternative, we propose to reduce the optimization problem to a series of two-parameter estimation problems, i.e., an optimal experiment is designed for a combination of two parameters while presuming the other parameters known. Two different approaches can be followed: (i) all two-parameter optimal experiments are designed based on identical initial parameter estimates and parameters are estimated simultaneously from all resulting experimental data (global OED/PE strategy), and (ii) optimal experiments are calculated and implemented sequentially whereby the parameter values are updated intermediately (sequential OED/PE strategy). This work exploits OED/PE for the identification of the Cardinal Temperature Model with Inflection (CTMI) (Rosso et al., 1993). This kinetic model describes the effect of temperature on the microbial growth rate and encloses four parameters. The three OED/PE strategies are considered and the impact of the OED/PE design strategy on the accuracy of the CTMI parameter estimation is evaluated. Based on a simulation study, it is observed that the parameter values derived from the sequential approach deviate more from the true parameters than the single and global strategy estimates. The single and global OED/PE strategies are further compared based on experimental data obtained from design implementation in a bioreactor. Comparable estimates are obtained, but global OED/PE estimates are, in general, more accurate and reliable. Copyright (c) 2010 Elsevier Ltd. All rights reserved.

Data set for extraction and transesterification of bio-oil from Stoechospermum marginatum, a brown marine algae.

PubMed

Venkatesan, Hariram; Godwin, John J; Sivamani, Seralathan

2017-10-01

The article presents the experimental data on the extraction and transesterification of bio-oil derived from Stoechospermum marginatum, a brown macro marine algae. The samples were collected from Mandapam region, Gulf of Mannar, Tamil Nadu, India. The bio-oil was extracted using Soxhlet technique with a lipid extraction efficiency of 24.4%. Single stage transesterification was adopted due to lower free fatty acid content. The yield of biodiesel was optimized by varying the process parameters. The obtained data showed the optimum process parameters as reaction time 90 min, reaction temperature 65 °C, catalyst concentration 0.50 g and 8:1 M ratio. Furthermore, the data pertaining to the physio-chemical properties of the derived algal biodiesel were also presented.

Uncertainty and variability in laboratory derived sorption parameters of sediments from a uranium in situ recovery site

NASA Astrophysics Data System (ADS)

Dangelmayr, Martin A.; Reimus, Paul W.; Johnson, Raymond H.; Clay, James T.; Stone, James J.

2018-06-01

This research assesses the ability of a GC SCM to simulate uranium transport under variable geochemical conditions typically encountered at uranium in-situ recovery (ISR) sites. Sediment was taken from a monitoring well at the SRH site at depths 192 and 193 m below ground and characterized by XRD, XRF, TOC, and BET. Duplicate column studies on the different sediment depths, were flushed with synthesized restoration waters at two different alkalinities (160 mg/l CaCO3 and 360 mg/l CaCO3) to study the effect of alkalinity on uranium mobility. Uranium breakthrough occurred 25% - 30% earlier in columns with 360 mg/l CaCO3 over columns fed with 160 mg/l CaCO3 influent water. A parameter estimation program (PEST) was coupled to PHREEQC to derive site densities from experimental data. Significant parameter fittings were produced for all models, demonstrating that the GC SCM approach can model the impact of carbonate on uranium in flow systems. Derived site densities for the two sediment depths were between 141 and 178 μmol-sites/kg-soil, demonstrating similar sorption capacities despite heterogeneity in sediment mineralogy. Model sensitivity to alkalinity and pH was shown to be moderate compared to fitted site densities, when calcite saturation was allowed to equilibrate. Calcite kinetics emerged as a potential source of error when fitting parameters in flow conditions. Fitted results were compared to data from previous batch and column studies completed on sediments from the Smith-Ranch Highland (SRH) site, to assess variability in derived parameters. Parameters from batch experiments were lower by a factor of 1.1 to 3.4 compared to column studies completed on the same sediments. The difference was attributed to errors in solid-solution ratios and the impact of calcite dissolution in batch experiments. Column studies conducted at two different laboratories showed almost an order of magnitude difference in fitted site densities suggesting that experimental methodology may play a bigger role in column sorption behavior than actual sediment heterogeneity. Our results demonstrate the necessity for ISR sites to remove residual pCO2 and equilibrate restoration water with background geochemistry to reduce uranium mobility. In addition, the observed variability between fitted parameters on the same sediments highlights the need to provide standardized guidelines and methodology for regulators and industry when the GC SCM approach is used for ISR risk assessments.

Uncertainty and variability in laboratory derived sorption parameters of sediments from a uranium in situ recovery site.

PubMed

Dangelmayr, Martin A; Reimus, Paul W; Johnson, Raymond H; Clay, James T; Stone, James J

2018-06-01

This research assesses the ability of a GC SCM to simulate uranium transport under variable geochemical conditions typically encountered at uranium in-situ recovery (ISR) sites. Sediment was taken from a monitoring well at the SRH site at depths 192 and 193 m below ground and characterized by XRD, XRF, TOC, and BET. Duplicate column studies on the different sediment depths, were flushed with synthesized restoration waters at two different alkalinities (160 mg/l CaCO 3 and 360 mg/l CaCO 3 ) to study the effect of alkalinity on uranium mobility. Uranium breakthrough occurred 25% - 30% earlier in columns with 360 mg/l CaCO 3 over columns fed with 160 mg/l CaCO 3 influent water. A parameter estimation program (PEST) was coupled to PHREEQC to derive site densities from experimental data. Significant parameter fittings were produced for all models, demonstrating that the GC SCM approach can model the impact of carbonate on uranium in flow systems. Derived site densities for the two sediment depths were between 141 and 178 μmol-sites/kg-soil, demonstrating similar sorption capacities despite heterogeneity in sediment mineralogy. Model sensitivity to alkalinity and pH was shown to be moderate compared to fitted site densities, when calcite saturation was allowed to equilibrate. Calcite kinetics emerged as a potential source of error when fitting parameters in flow conditions. Fitted results were compared to data from previous batch and column studies completed on sediments from the Smith-Ranch Highland (SRH) site, to assess variability in derived parameters. Parameters from batch experiments were lower by a factor of 1.1 to 3.4 compared to column studies completed on the same sediments. The difference was attributed to errors in solid-solution ratios and the impact of calcite dissolution in batch experiments. Column studies conducted at two different laboratories showed almost an order of magnitude difference in fitted site densities suggesting that experimental methodology may play a bigger role in column sorption behavior than actual sediment heterogeneity. Our results demonstrate the necessity for ISR sites to remove residual pCO2 and equilibrate restoration water with background geochemistry to reduce uranium mobility. In addition, the observed variability between fitted parameters on the same sediments highlights the need to provide standardized guidelines and methodology for regulators and industry when the GC SCM approach is used for ISR risk assessments. Copyright © 2018 Elsevier B.V. All rights reserved.

Finite element formulation of viscoelastic sandwich beams using fractional derivative operators

NASA Astrophysics Data System (ADS)

Galucio, A. C.; Deü, J.-F.; Ohayon, R.

This paper presents a finite element formulation for transient dynamic analysis of sandwich beams with embedded viscoelastic material using fractional derivative constitutive equations. The sandwich configuration is composed of a viscoelastic core (based on Timoshenko theory) sandwiched between elastic faces (based on Euler-Bernoulli assumptions). The viscoelastic model used to describe the behavior of the core is a four-parameter fractional derivative model. Concerning the parameter identification, a strategy to estimate the fractional order of the time derivative and the relaxation time is outlined. Curve-fitting aspects are focused, showing a good agreement with experimental data. In order to implement the viscoelastic model into the finite element formulation, the Grünwald definition of the fractional operator is employed. To solve the equation of motion, a direct time integration method based on the implicit Newmark scheme is used. One of the particularities of the proposed algorithm lies in the storage of displacement history only, reducing considerably the numerical efforts related to the non-locality of fractional operators. After validations, numerical applications are presented in order to analyze truncation effects (fading memory phenomena) and solution convergence aspects.

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.

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.

Immersion freezing of water and aqueous ammonium sulfate droplets initiated by humic-like substances as a function of water activity

DOE PAGES

Rigg, Y. J.; Alpert, P. A.; Knopf, Daniel A.

2013-07-12

Immersion freezing of water and aqueous (NH 4) 2SO 4 droplets containing leonardite (LEO) and Pahokee peat (PP) serving as surrogates for humic-like substances (HULIS) has been investigated. Organic aerosol containing HULIS are ubiquitous in the atmosphere; however, their potential for ice cloud formation is uncertain. Immersion freezing has been studied for temperatures as low as 215K and solution water activity, aw, from 0.85 to 1.0. The freezing temperatures of water and aqueous solution droplets containing LEO and PP are 5–15 K warmer than homogeneous ice nucleation temperatures. Heterogeneous freezing temperatures can be represented by a horizontal shift of themore » ice melting curve as a function of solution aw by Δ aw = 0.2703 and 0.2466, respectively. Corresponding heterogeneous ice nucleation rate coefficients, Jhet, are (9.6 ± 2.5) × 10 4 and (5.4 ± 1.4) × 10 4 cm -2 s -1 for LEO and PP containing droplets, respectively, and remain constant along freezing curves characterized by Δ aw. Consequently predictions of freezing temperatures and kinetics can be made without knowledge of the solute type when relative humidity and ice nuclei (IN) surface areas are known. The acquired ice nucleation data are applied to evaluate different approaches to fit and reproduce experimentally derived frozen fractions. In addition, we apply a basic formulation of classical nucleation theory (α( T)-model) to calculate contact angles and frozen fractions. Contact angles calculated for each ice nucleus as a function of temperature, α( T)-model, reproduce exactly experimentally derived frozen fractions without involving free-fit parameters. However, assigning the IN a single contact angle for the entire population (single-α model) is not suited to represent the frozen fractions. Application of α-PDF, active sites, and deterministic model approaches to measured frozen fractions yield similar good representations. Furthermore, when using a single parameterization of α-PDF or active sites distribution to fit all individual aw immersion freezing data simultaneously, frozen fraction curves are not reproduced. This implies that these fitting formulations cannot be applied to immersion freezing of aqueous solutions, and suggests that derived fit parameters do not represent independent particle properties. Thus, from fitting frozen fractions only, the underlying ice nucleation mechanism and nature of the ice nucleating sites cannot be inferred. In contrast to using fitted functions obtained to represent experimental conditions only, we suggest to use experimentally derived Jhet as a function of temperature and aw that can be applied to conditions outside of those probed in laboratory. Finally, this is because Jhet(T) is independent of time and IN surface areas in contrast to the fit parameters obtained by representation of experimentally derived frozen fractions.« less

Extracting survival parameters from isothermal, isobaric, and "iso-concentration" inactivation experiments by the "3 end points method".

PubMed

Corradini, M G; Normand, M D; Newcomer, C; Schaffner, D W; Peleg, M

2009-01-01

Theoretically, if an organism's resistance can be characterized by 3 survival parameters, they can be found by solving 3 simultaneous equations that relate the final survival ratio to the lethal agent's intensity. (For 2 resistance parameters, 2 equations will suffice.) In practice, the inevitable experimental scatter would distort the results of such a calculation or render the method unworkable. Averaging the results obtained with more than 3 final survival ratio triplet combinations, determined in four or more treatments, can remove this impediment. This can be confirmed by the ability of a kinetic inactivation model derived from the averaged parameters to predict survival patterns under conditions not employed in their determination, as demonstrated with published isothermal survival data of Clostridium botulinum spores, isobaric data of Escherichia coli under HPP, and Pseudomonas exposed to hydrogen peroxide. Both the method and the underlying assumption that the inactivation followed a Weibull-Log logistic (WeLL) kinetics were confirmed in this way, indicating that when an appropriate survival model is available, it is possible to predict the entire inactivation curves from several experimental final survival ratios alone. Where applicable, the method could simplify the experimental procedure and lower the cost of microbial resistance determinations. In principle, the methodology can be extended to deteriorative chemical reactions if they too can be characterized by 2 or 3 kinetic parameters.

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.

Operational stability prediction in milling based on impact tests

NASA Astrophysics Data System (ADS)

Kiss, Adam K.; Hajdu, David; Bachrathy, Daniel; Stepan, Gabor

2018-03-01

Chatter detection is usually based on the analysis of measured signals captured during cutting processes. These techniques, however, often give ambiguous results close to the stability boundaries, which is a major limitation in industrial applications. In this paper, an experimental chatter detection method is proposed based on the system's response for perturbations during the machining process, and no system parameter identification is required. The proposed method identifies the dominant characteristic multiplier of the periodic dynamical system that models the milling process. The variation of the modulus of the largest characteristic multiplier can also be monitored, the stability boundary can precisely be extrapolated, while the manufacturing parameters are still kept in the chatter-free region. The method is derived in details, and also verified experimentally in laboratory environment.

Assessing the drug-likeness of lamellarins, a marine-derived natural product class with diverse oncological activities.

PubMed

Chittchang, Montakarn; Gleeson, M Paul; Ploypradith, Poonsakdi; Ruchirawat, Somsak

2010-06-01

Natural products currently represent an underutilized source of leads for the pharmaceutical industry, especially when one considers that almost 50% of all drugs were either derived from such sources or are very closely related. Lamellarins are a class of natural products with diverse biological activities and have entered into preclinical development for the treatment of multidrug-resistant tumors. Although these compounds demonstrated good cell penetration, as observed by their low microM activity in whole cell models, they have not been extensively profiled from a physicochemical point of view, and this is the goal of this study. For this study, we have determined the experimental logP values of a set of 25 lamellarins, given it is the single most important parameter in determining multiple ADMET parameters. We also discuss the relationship between this natural product class, natural product derivatives in development and on the market, oral marketed drugs, as well as drug molecules in development, using a range of physicochemical parameters in conjunction with principal components analysis (PCA). The impact of this systematic analysis on our ongoing medicinal chemistry strategy is also discussed. Copyright (c) 2010 Elsevier Masson SAS. All rights reserved.

A global sensitivity analysis approach for morphogenesis models.

PubMed

Boas, Sonja E M; Navarro Jimenez, Maria I; Merks, Roeland M H; Blom, Joke G

2015-11-21

Morphogenesis is a developmental process in which cells organize into shapes and patterns. Complex, non-linear and multi-factorial models with images as output are commonly used to study morphogenesis. It is difficult to understand the relation between the uncertainty in the input and the output of such 'black-box' models, giving rise to the need for sensitivity analysis tools. In this paper, we introduce a workflow for a global sensitivity analysis approach to study the impact of single parameters and the interactions between them on the output of morphogenesis models. To demonstrate the workflow, we used a published, well-studied model of vascular morphogenesis. The parameters of this cellular Potts model (CPM) represent cell properties and behaviors that drive the mechanisms of angiogenic sprouting. The global sensitivity analysis correctly identified the dominant parameters in the model, consistent with previous studies. Additionally, the analysis provided information on the relative impact of single parameters and of interactions between them. This is very relevant because interactions of parameters impede the experimental verification of the predicted effect of single parameters. The parameter interactions, although of low impact, provided also new insights in the mechanisms of in silico sprouting. Finally, the analysis indicated that the model could be reduced by one parameter. We propose global sensitivity analysis as an alternative approach to study the mechanisms of morphogenesis. Comparison of the ranking of the impact of the model parameters to knowledge derived from experimental data and from manipulation experiments can help to falsify models and to find the operand mechanisms in morphogenesis. The workflow is applicable to all 'black-box' models, including high-throughput in vitro models in which output measures are affected by a set of experimental perturbations.

Optimizing Performance Parameters of Chemically-Derived Graphene/p-Si Heterojunction Solar Cell.

PubMed

Batra, Kamal; Nayak, Sasmita; Behura, Sanjay K; Jani, Omkar

2015-07-01

Chemically-derived graphene have been synthesized by modified Hummers method and reduced using sodium borohydride. To explore the potential for photovoltaic applications, graphene/p-silicon (Si) heterojunction devices were fabricated using a simple and cost effective technique called spin coating. The SEM analysis shows the formation of graphene oxide (GO) flakes which become smooth after reduction. The absence of oxygen containing functional groups, as observed in FT-IR spectra, reveals the reduction of GO, i.e., reduced graphene oxide (rGO). It was further confirmed by Raman analysis, which shows slight reduction in G-band intensity with respect to D-band. Hall effect measurement confirmed n-type nature of rGO. Therefore, an effort has been made to simu- late rGO/p-Si heterojunction device by using the one-dimensional solar cell capacitance software, considering the experimentally derived parameters. The detail analysis of the effects of Si thickness, graphene thickness and temperature on the performance of the device has been presented.

Poromechanics Parameters of Fluid-Saturated Chemically Active Fibrous Media Derived from a Micromechanical Approach.

PubMed

Misra, Anil; Parthasarathy, Ranganathan; Singh, Viraj; Spencer, Paulette

2013-01-01

The authors have derived macroscale poromechanics parameters for chemically active saturated fibrous media by combining microstructure-based homogenization with Hill's volume averaging. The stress-strain relationship of the dry fibrous media is first obtained by considering the fiber behavior. The constitutive relationships applicable to saturated media are then derived in the poromechanics framework using Hill's Lemmas. The advantage of this approach is that the resultant continuum model assumes a form suited to study porous materials, while retaining the effect of discrete fiber deformation. As a result, the model is able to predict the influence of microscale phenomena such as fiber buckling on the overall behavior, and in particular, on the poromechanics constants. The significance of the approach is demonstrated using the effect of drainage and fiber nonlinearity on monotonic compressive stress-strain behavior. The model predictions conform to the experimental observations for articular cartilage. The method can potentially be extended to other porous materials such as bone, clays, foams, and concrete.

A method for nonlinear exponential regression analysis

NASA Technical Reports Server (NTRS)

Junkin, B. G.

1971-01-01

A computer-oriented technique is presented for performing a nonlinear exponential regression analysis on decay-type experimental data. The technique involves the least squares procedure wherein the nonlinear problem is linearized by expansion in a Taylor series. A linear curve fitting procedure for determining the initial nominal estimates for the unknown exponential model parameters is included as an integral part of the technique. A correction matrix was derived and then applied to the nominal estimate to produce an improved set of model parameters. The solution cycle is repeated until some predetermined criterion is satisfied.

Steven's orbital reduction factor in ionic clusters

NASA Astrophysics Data System (ADS)

Gajek, Z.; Mulak, J.

1985-11-01

General expressions for reduction coefficients of matrix elements of angular momentum operator in ionic clusters or molecular systems have been derived. The reduction in this approach results from overlap and covalency effects and plays an important role in the reconciling of magnetic and spectroscopic experimental data. The formulated expressions make possible a phenomenological description of the effect with two independent parameters for typical equidistant clusters. Some detailed calculations also suggest the possibility of a one-parameter description. The results of these calculations for some ionic uranium compounds are presented as an example.

Investigation of evanescent coupling between tapered fiber and a multimode slab waveguide.

PubMed

Dong, Shaofei; Ding, Hui; Liu, Yiying; Qi, Xiaofeng

2012-04-01

A tapered fiber-slab waveguide coupler (TFSC) is proposed in this paper. Both the numerical analysis based on the beam propagation method and experiments are used for investigating the dependencies of TFSC transmission features on their geometric parameters. From the simulations and experimental results, the rules for fabricating a TFSC with low transmission loss and sharp resonant spectra by optimizing the configuration parameters are presented. The conclusions derived from our work may provide helpful references for optimally designing and fabricating TFSC-based devices, such as sensors, wavelength filters, and intensity modulators.

Dose-specific effects of transcutaneous electrical nerve stimulation (TENS) on experimental pain: a systematic review.

PubMed

Claydon, Leica S; Chesterton, Linda S; Barlas, Panos; Sim, Julius

2011-09-01

To determine the hypoalgesic effects of transcutaneous electrical nerve stimulation (TENS) parameter combinations on experimental models in healthy humans. Searches were performed using the electronic databases Ovid MEDLINE, CINAHL, AMED, and Web of Science (from inception to December 2009). Manual searches of journals and reference lists of retrieved trials were also performed. Randomized controlled trials (RCTs) were included in the review if they compared the hypoalgesic effect of TENS relative with placebo and control, using an experimental pain model in healthy human participants. Two reviewers independently selected the trials, assessed their methodologic quality and extracted data. Forty-three RCTs were eligible for inclusion. A best evidence synthesis revealed: Overall "conflicting" (inconsistent findings in multiple RCTs) evidence of TENS efficacy on experimental pain irrespective of TENS parameters used. Overall intense TENS has "moderate" evidence of efficacy (1 high-quality and 2 low-quality trials). Conventional TENS has overall conflicting evidence of efficacy, this is derived from "strong" evidence of efficacy (generally consistent findings in multiple high-quality RCTs) on pressure pain but strong evidence of inefficacy on other pain models. "Limited" evidence (positive findings from 1 RCT) of hypoalgesia exists for some novel parameters. Low-intensity, low-frequency, local TENS has strong evidence of inefficacy. Inappropriate TENS (using "barely perceptible" intensities) has moderate evidence of inefficacy. The level of hypoalgesic efficacy of TENS is clearly dependent on TENS parameter combination selection (defined in terms of intensity, frequency, and stimulation site) and experimental pain model. Future clinical RCTs may consider these TENS dose responses.

Second-order sliding mode control with experimental application.

PubMed

Eker, Ilyas

2010-07-01

In this article, a second-order sliding mode control (2-SMC) is proposed for second-order uncertain plants using equivalent control approach to improve the performance of control systems. A Proportional + Integral + Derivative (PID) sliding surface is used for the sliding mode. The sliding mode control law is derived using direct Lyapunov stability approach and asymptotic stability is proved theoretically. The performance of the closed-loop system is analysed through an experimental application to an electromechanical plant to show the feasibility and effectiveness of the proposed second-order sliding mode control and factors involved in the design. The second-order plant parameters are experimentally determined using input-output measured data. The results of the experimental application are presented to make a quantitative comparison with the traditional (first-order) sliding mode control (SMC) and PID control. It is demonstrated that the proposed 2-SMC system improves the performance of the closed-loop system with better tracking specifications in the case of external disturbances, better behavior of the output and faster convergence of the sliding surface while maintaining the stability. 2010 ISA. Published by Elsevier Ltd. All rights reserved.

Physicochemical Properties of Cartilage in the Light of Ion Exchange Theory

PubMed Central

Maroudas, Alice

1968-01-01

Ion exchange theory has been applied to articular cartilage. Relationships were derived between permeability, diffusivity, electrical conductivity, and streaming potential. Systematic measurements were undertaken on these properties. Experimental techniques are described and data tabulated. Theoretical correlations were found to hold within the experimental error. The concentration of fixed negatively-charged groups in cartilage was shown to be the most important parameter. Fixed charge density was found to increase with distance from the articular surface and this variation was reflected in the other properties. PMID:5699797

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.

Advanced Method to Estimate Fuel Slosh Simulation Parameters

NASA Technical Reports Server (NTRS)

Schlee, Keith; Gangadharan, Sathya; Ristow, James; Sudermann, James; Walker, Charles; Hubert, Carl

2005-01-01

The nutation (wobble) of a spinning spacecraft in the presence of energy dissipation is a well-known problem in dynamics and is of particular concern for space missions. The nutation of a spacecraft spinning about its minor axis typically grows exponentially and the rate of growth is characterized by the Nutation Time Constant (NTC). For launch vehicles using spin-stabilized upper stages, fuel slosh in the spacecraft propellant tanks is usually the primary source of energy dissipation. For analytical prediction of the NTC this fuel slosh is commonly modeled using simple mechanical analogies such as pendulums or rigid rotors coupled to the spacecraft. Identifying model parameter values which adequately represent the sloshing dynamics is the most important step in obtaining an accurate NTC estimate. Analytic determination of the slosh model parameters has met with mixed success and is made even more difficult by the introduction of propellant management devices and elastomeric diaphragms. By subjecting full-sized fuel tanks with actual flight fuel loads to motion similar to that experienced in flight and measuring the forces experienced by the tanks these parameters can be determined experimentally. Currently, the identification of the model parameters is a laborious trial-and-error process in which the equations of motion for the mechanical analog are hand-derived, evaluated, and their results are compared with the experimental results. The proposed research is an effort to automate the process of identifying the parameters of the slosh model using a MATLAB/SimMechanics-based computer simulation of the experimental setup. Different parameter estimation and optimization approaches are evaluated and compared in order to arrive at a reliable and effective parameter identification process. To evaluate each parameter identification approach, a simple one-degree-of-freedom pendulum experiment is constructed and motion is induced using an electric motor. By applying the estimation approach to a simple, accurately modeled system, its effectiveness and accuracy can be evaluated. The same experimental setup can then be used with fluid-filled tanks to further evaluate the effectiveness of the process. Ultimately, the proven process can be applied to the full-sized spinning experimental setup to quickly and accurately determine the slosh model parameters for a particular spacecraft mission. Automating the parameter identification process will save time, allow more changes to be made to proposed designs, and lower the cost in the initial design stages.

Quantifying white matter tract diffusion parameters in the presence of increased extra-fiber cellularity and vasogenic edema

PubMed Central

Chiang, Chia-Wen; Wang, Yong; Sun, Peng; Lin, Tsen-Hsuan; Trinkaus, Kathryn; Cross, Anne H.; Song, Sheng-Kwei

2014-01-01

The effect of extra-fiber structural and pathological components confounding diffusion tensor imaging (DTI) computation was quantitatively investigated using data generated by both Monte-Carlo simulations and tissue phantoms. Increased extent of vasogenic edema, by addition of various amount of gel to fixed normal mouse trigeminal nerves or by increasing non-restricted isotropic diffusion tensor components in Monte-Carlo simulations, significantly decreased fractional anisotropy (FA), increased radial diffusivity, while less significantly increased axial diffusivity derived by DTI. Increased cellularity, mimicked by graded increase of the restricted isotropic diffusion tensor component in Monte-Carlo simulations, significantly decreased FA and axial diffusivity with limited impact on radial diffusivity derived by DTI. The MC simulation and tissue phantom data were also analyzed by the recently developed diffusion basis spectrum imaging (DBSI) to simultaneously distinguish and quantify the axon/myelin integrity and extra-fiber diffusion components. Results showed that increased cellularity or vasogenic edema did not affect the DBSI-derived fiber FA, axial or radial diffusivity. Importantly, the extent of extra-fiber cellularity and edema estimated by DBSI correlated with experimentally added gel and Monte-Carlo simulations. We also examined the feasibility of applying 25-direction diffusion encoding scheme for DBSI analysis on coherent white matter tracts. Results from both phantom experiments and simulations suggested that the 25-direction diffusion scheme provided comparable DBSI estimation of both fiber diffusion parameters and extra-fiber cellularity/edema extent as those by 99-direction scheme. An in vivo 25-direction DBSI analysis was performed on experimental autoimmune encephalomyelitis (EAE, an animal model of human multiple sclerosis) optic nerve as an example to examine the validity of derived DBSI parameters with post-imaging immunohistochemistry verification. Results support that in vivo DBSI using 25-direction diffusion scheme correctly reflect the underlying axonal injury, demyelination, and inflammation of optic nerves in EAE mice. PMID:25017446

Inverse Gaussian gamma distribution model for turbulence-induced fading in free-space optical communication.

PubMed

Cheng, Mingjian; Guo, Ya; Li, Jiangting; Zheng, Xiaotong; Guo, Lixin

2018-04-20

We introduce an alternative distribution to the gamma-gamma (GG) distribution, called inverse Gaussian gamma (IGG) distribution, which can efficiently describe moderate-to-strong irradiance fluctuations. The proposed stochastic model is based on a modulation process between small- and large-scale irradiance fluctuations, which are modeled by gamma and inverse Gaussian distributions, respectively. The model parameters of the IGG distribution are directly related to atmospheric parameters. The accuracy of the fit among the IGG, log-normal, and GG distributions with the experimental probability density functions in moderate-to-strong turbulence are compared, and results indicate that the newly proposed IGG model provides an excellent fit to the experimental data. As the receiving diameter is comparable with the atmospheric coherence radius, the proposed IGG model can reproduce the shape of the experimental data, whereas the GG and LN models fail to match the experimental data. The fundamental channel statistics of a free-space optical communication system are also investigated in an IGG-distributed turbulent atmosphere, and a closed-form expression for the outage probability of the system is derived with Meijer's G-function.

Optimal experimental designs for the estimation of thermal properties of composite materials

NASA Technical Reports Server (NTRS)

Scott, Elaine P.; Moncman, Deborah A.

1994-01-01

Reliable estimation of thermal properties is extremely important in the utilization of new advanced materials, such as composite materials. The accuracy of these estimates can be increased if the experiments are designed carefully. The objectives of this study are to design optimal experiments to be used in the prediction of these thermal properties and to then utilize these designs in the development of an estimation procedure to determine the effective thermal properties (thermal conductivity and volumetric heat capacity). The experiments were optimized by choosing experimental parameters that maximize the temperature derivatives with respect to all of the unknown thermal properties. This procedure has the effect of minimizing the confidence intervals of the resulting thermal property estimates. Both one-dimensional and two-dimensional experimental designs were optimized. A heat flux boundary condition is required in both analyses for the simultaneous estimation of the thermal properties. For the one-dimensional experiment, the parameters optimized were the heating time of the applied heat flux, the temperature sensor location, and the experimental time. In addition to these parameters, the optimal location of the heat flux was also determined for the two-dimensional experiments. Utilizing the optimal one-dimensional experiment, the effective thermal conductivity perpendicular to the fibers and the effective volumetric heat capacity were then estimated for an IM7-Bismaleimide composite material. The estimation procedure used is based on the minimization of a least squares function which incorporates both calculated and measured temperatures and allows for the parameters to be estimated simultaneously.

Computational analysis of liquid chromatography-tandem mass spectrometric steroid profiling in NCI H295R cells following angiotensin II, forskolin and abiraterone treatment.

PubMed

Mangelis, Anastasios; Dieterich, Peter; Peitzsch, Mirko; Richter, Susan; Jühlen, Ramona; Hübner, Angela; Willenberg, Holger S; Deussen, Andreas; Lenders, Jacques W M; Eisenhofer, Graeme

2016-01-01

Adrenal steroid hormones, which regulate a plethora of physiological functions, are produced via tightly controlled pathways. Investigations of these pathways, based on experimental data, can be facilitated by computational modeling for calculations of metabolic rate alterations. We therefore used a model system, based on mass balance and mass reaction equations, to kinetically evaluate adrenal steroidogenesis in human adrenal cortex-derived NCI H295R cells. For this purpose a panel of 10 steroids was measured by liquid chromatographic-tandem mass spectrometry. Time-dependent changes in cell incubate concentrations of steroids - including cortisol, aldosterone, dehydroepiandrosterone and their precursors - were measured after incubation with angiotensin II, forskolin and abiraterone. Model parameters were estimated based on experimental data using weighted least square fitting. Time-dependent angiotensin II- and forskolin-induced changes were observed for incubate concentrations of precursor steroids with peaks that preceded maximal increases in aldosterone and cortisol. Inhibition of 17-alpha-hydroxylase/17,20-lyase with abiraterone resulted in increases in upstream precursor steroids and decreases in downstream products. Derived model parameters, including rate constants of enzymatic processes, appropriately quantified observed and expected changes in metabolic pathways at multiple conversion steps. Our data demonstrate limitations of single time point measurements and the importance of assessing pathway dynamics in studies of adrenal cortical cell line steroidogenesis. Our analysis provides a framework for evaluation of steroidogenesis in adrenal cortical cell culture systems and demonstrates that computational modeling-derived estimates of kinetic parameters are an effective tool for describing perturbations in associated metabolic pathways. Copyright © 2015 Elsevier Ltd. All rights reserved.

Determination of Kinetic Parameters for the Thermal Decomposition of Parthenium hysterophorus

NASA Astrophysics Data System (ADS)

Dhaundiyal, Alok; Singh, Suraj B.; Hanon, Muammel M.; Rawat, Rekha

2018-02-01

A kinetic study of pyrolysis process of Parthenium hysterophorous is carried out by using thermogravimetric analysis (TGA) equipment. The present study investigates the thermal degradation and determination of the kinetic parameters such as activation E and the frequency factor A using model-free methods given by Flynn Wall and Ozawa (FWO), Kissinger-Akahira-Sonuse (KAS) and Kissinger, and model-fitting (Coats Redfern). The results derived from thermal decomposition process demarcate decomposition of Parthenium hysterophorous among the three main stages, such as dehydration, active and passive pyrolysis. It is shown through DTG thermograms that the increase in the heating rate caused temperature peaks at maximum weight loss rate to shift towards higher temperature regime. The results are compared with Coats Redfern (Integral method) and experimental results have shown that values of kinetic parameters obtained from model-free methods are in good agreement. Whereas the results obtained through Coats Redfern model at different heating rates are not promising, however, the diffusion models provided the good fitting with the experimental data.

Data-driven sensitivity inference for Thomson scattering electron density measurement systems.

PubMed

Fujii, Keisuke; Yamada, Ichihiro; Hasuo, Masahiro

2017-01-01

We developed a method to infer the calibration parameters of multichannel measurement systems, such as channel variations of sensitivity and noise amplitude, from experimental data. We regard such uncertainties of the calibration parameters as dependent noise. The statistical properties of the dependent noise and that of the latent functions were modeled and implemented in the Gaussian process kernel. Based on their statistical difference, both parameters were inferred from the data. We applied this method to the electron density measurement system by Thomson scattering for the Large Helical Device plasma, which is equipped with 141 spatial channels. Based on the 210 sets of experimental data, we evaluated the correction factor of the sensitivity and noise amplitude for each channel. The correction factor varies by ≈10%, and the random noise amplitude is ≈2%, i.e., the measurement accuracy increases by a factor of 5 after this sensitivity correction. The certainty improvement in the spatial derivative inference was demonstrated.

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…

Atomic scale simulations for improved CRUD and fuel performance modeling

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

Andersson, Anders David Ragnar; Cooper, Michael William Donald

2017-01-06

A more mechanistic description of fuel performance codes can be achieved by deriving models and parameters from atomistic scale simulations rather than fitting models empirically to experimental data. The same argument applies to modeling deposition of corrosion products on fuel rods (CRUD). Here are some results from publications in 2016 carried out using the CASL allocation at LANL.

Experimental Determination of the Dynamic Hydraulic Transfer Function for the J-2X Oxidizer Turbopump. Part One; Methodology

NASA Technical Reports Server (NTRS)

Zoladz, Tom; Patel, Sandeep; Lee, Erik; Karon, Dave

2011-01-01

An advanced methodology for extracting the hydraulic dynamic pump transfer matrix (Yp) for a cavitating liquid rocket engine turbopump inducer+impeller has been developed. The transfer function is required for integrated vehicle pogo stability analysis as well as optimization of local inducer pumping stability. Laboratory pulsed subscale waterflow test of the J-2X oxygen turbo pump is introduced and our new extraction method applied to the data collected. From accurate measures of pump inlet and discharge perturbational mass flows and pressures, and one-dimensional flow models that represents complete waterflow loop physics, we are able to derive Yp and hence extract the characteristic pump parameters: compliance, pump gain, impedance, mass flow gain. Detailed modeling is necessary to accurately translate instrument plane measurements to the pump inlet and discharge and extract Yp. We present the MSFC Dynamic Lump Parameter Fluid Model Framework and describe critical dynamic component details. We report on fit minimization techniques, cost (fitness) function derivation, and resulting model fits to our experimental data are presented. Comparisons are made to alternate techniques for spatially translating measurement stations to actual pump inlet and discharge.

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model.

PubMed

Laury, Marie L; Wang, Lee-Ping; Pande, Vijay S; Head-Gordon, Teresa; Ponder, Jay W

2015-07-23

A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. An automated procedure, ForceBalance, is used to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimental data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The AMOEBA14 model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures from 249 to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to experimental properties as a function of temperature, including the second virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient, and dielectric constant. The viscosity, self-diffusion constant, and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2-20 water molecules, the AMOEBA14 model yields results similar to AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model.

Phosphorus and silicon analogs of isocyanic acid: Microwave detection of HPCO and HNSiO

NASA Astrophysics Data System (ADS)

Thorwirth, S.; Lattanzi, V.; McCarthy, M. C.

2015-04-01

Phosphaketene, HPCO, and silaisocyanic acid, HNSiO, have been characterized in the gas phase for the first time, employing Fourier transform microwave spectroscopy. Besides the parent isotopic species, the rare isotopologs HP13CO, HN29SiO, and HN30SiO were also observed. The molecular parameters derived experimentally agree very well with results of new quantum-chemical calculations performed at the coupled-cluster level of theory. Other derivatives of HNCO, in which one atom is replaced with its third-row counterpart, or two atoms are replaced with their second-row counterparts, may be detectable using the same combined theoretical/experimental approach. Because both isocyanic acid, HNCO, and its sulfur variant HNCS are abundant in molecule-rich astronomical sources, HPCO and HNSiO are good candidates for future radio astronomical searches.

Biodegradation modelling of a dissolved gasoline plume applying independent laboratory and field parameters

NASA Astrophysics Data System (ADS)

Schirmer, Mario; Molson, John W.; Frind, Emil O.; Barker, James F.

2000-12-01

Biodegradation of organic contaminants in groundwater is a microscale process which is often observed on scales of 100s of metres or larger. Unfortunately, there are no known equivalent parameters for characterizing the biodegradation process at the macroscale as there are, for example, in the case of hydrodynamic dispersion. Zero- and first-order degradation rates estimated at the laboratory scale by model fitting generally overpredict the rate of biodegradation when applied to the field scale because limited electron acceptor availability and microbial growth are not considered. On the other hand, field-estimated zero- and first-order rates are often not suitable for predicting plume development because they may oversimplify or neglect several key field scale processes, phenomena and characteristics. This study uses the numerical model BIO3D to link the laboratory and field scales by applying laboratory-derived Monod kinetic degradation parameters to simulate a dissolved gasoline field experiment at the Canadian Forces Base (CFB) Borden. All input parameters were derived from independent laboratory and field measurements or taken from the literature a priori to the simulations. The simulated results match the experimental results reasonably well without model calibration. A sensitivity analysis on the most uncertain input parameters showed only a minor influence on the simulation results. Furthermore, it is shown that the flow field, the amount of electron acceptor (oxygen) available, and the Monod kinetic parameters have a significant influence on the simulated results. It is concluded that laboratory-derived Monod kinetic parameters can adequately describe field scale degradation, provided all controlling factors are incorporated in the field scale model. These factors include advective-dispersive transport of multiple contaminants and electron acceptors and large-scale spatial heterogeneities.

The Hydrothermal Chemistry of Gold, Arsenic, Antimony, Mercury and Silver

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

Bessinger, Brad; Apps, John A.

2003-03-23

A comprehensive thermodynamic database based on the Helgeson-Kirkham-Flowers (HKF) equation of state was developed for metal complexes in hydrothermal systems. Because this equation of state has been shown to accurately predict standard partial molal thermodynamic properties of aqueous species at elevated temperatures and pressures, this study provides the necessary foundation for future exploration into transport and depositional processes in polymetallic ore deposits. The HKF equation of state parameters for gold, arsenic, antimony, mercury, and silver sulfide and hydroxide complexes were derived from experimental equilibrium constants using nonlinear regression calculations. In order to ensure that the resulting parameters were internally consistent,more » those experiments utilizing incompatible thermodynamic data were re-speciated prior to regression. Because new experimental studies were used to revise the HKF parameters for H2S0 and HS-1, those metal complexes for which HKF parameters had been previously derived were also updated. It was found that predicted thermodynamic properties of metal complexes are consistent with linear correlations between standard partial molal thermodynamic properties. This result allowed assessment of several complexes for which experimental data necessary to perform regression calculations was limited. Oxygen fugacity-temperature diagrams were calculated to illustrate how thermodynamic data improves our understanding of depositional processes. Predicted thermodynamic properties were used to investigate metal transport in Carlin-type gold deposits. Assuming a linear relationship between temperature and pressure, metals are predicted to predominantly be transported as sulfide complexes at a total aqueous sulfur concentration of 0.05 m. Also, the presence of arsenic and antimony mineral phases in the deposits are shown to restrict mineralization within a limited range of chemical conditions. Finally, at a lesser aqueous sulfur concentration of 0.01 m, host rock sulfidation can explain the origin of arsenic and antimony minerals within the paragenetic sequence.« less

Modeling ramp-hold indentation measurements based on Kelvin-Voigt fractional derivative model

NASA Astrophysics Data System (ADS)

Zhang, Hongmei; zhe Zhang, Qing; Ruan, Litao; Duan, Junbo; Wan, Mingxi; Insana, Michael F.

2018-03-01

Interpretation of experimental data from micro- and nano-scale indentation testing is highly dependent on the constitutive model selected to relate measurements to mechanical properties. The Kelvin-Voigt fractional derivative model (KVFD) offers a compact set of viscoelastic features appropriate for characterizing soft biological materials. This paper provides a set of KVFD solutions for converting indentation testing data acquired for different geometries and scales into viscoelastic properties of soft materials. These solutions, which are mostly in closed-form, apply to ramp-hold relaxation, load-unload and ramp-load creep-testing protocols. We report on applications of these model solutions to macro- and nano-indentation testing of hydrogels, gastric cancer cells and ex vivo breast tissue samples using an atomic force microscope (AFM). We also applied KVFD models to clinical ultrasonic breast data using a compression plate as required for elasticity imaging. Together the results show that KVFD models fit a broad range of experimental data with a correlation coefficient typically R 2  >  0.99. For hydrogel samples, estimation of KVFD model parameters from test data using spherical indentation versus plate compression as well as ramp relaxation versus load-unload compression all agree within one standard deviation. Results from measurements made using macro- and nano-scale indentation agree in trend. For gastric cell and ex vivo breast tissue measurements, KVFD moduli are, respectively, 1/3-1/2 and 1/6 of the elasticity modulus found from the Sneddon model. In vivo breast tissue measurements yield model parameters consistent with literature results. The consistency of results found for a broad range of experimental parameters suggest the KVFD model is a reliable tool for exploring intrinsic features of the cell/tissue microenvironments.

Experiments and modelling of rate-dependent transition delay in a stochastic subcritical bifurcation

NASA Astrophysics Data System (ADS)

Bonciolini, Giacomo; Ebi, Dominik; Boujo, Edouard; Noiray, Nicolas

2018-03-01

Complex systems exhibiting critical transitions when one of their governing parameters varies are ubiquitous in nature and in engineering applications. Despite a vast literature focusing on this topic, there are few studies dealing with the effect of the rate of change of the bifurcation parameter on the tipping points. In this work, we consider a subcritical stochastic Hopf bifurcation under two scenarios: the bifurcation parameter is first changed in a quasi-steady manner and then, with a finite ramping rate. In the latter case, a rate-dependent bifurcation delay is observed and exemplified experimentally using a thermoacoustic instability in a combustion chamber. This delay increases with the rate of change. This leads to a state transition of larger amplitude compared with the one that would be experienced by the system with a quasi-steady change of the parameter. We also bring experimental evidence of a dynamic hysteresis caused by the bifurcation delay when the parameter is ramped back. A surrogate model is derived in order to predict the statistic of these delays and to scrutinize the underlying stochastic dynamics. Our study highlights the dramatic influence of a finite rate of change of bifurcation parameters upon tipping points, and it pinpoints the crucial need of considering this effect when investigating critical transitions.

Experiments and modelling of rate-dependent transition delay in a stochastic subcritical bifurcation

PubMed Central

Noiray, Nicolas

2018-01-01

Complex systems exhibiting critical transitions when one of their governing parameters varies are ubiquitous in nature and in engineering applications. Despite a vast literature focusing on this topic, there are few studies dealing with the effect of the rate of change of the bifurcation parameter on the tipping points. In this work, we consider a subcritical stochastic Hopf bifurcation under two scenarios: the bifurcation parameter is first changed in a quasi-steady manner and then, with a finite ramping rate. In the latter case, a rate-dependent bifurcation delay is observed and exemplified experimentally using a thermoacoustic instability in a combustion chamber. This delay increases with the rate of change. This leads to a state transition of larger amplitude compared with the one that would be experienced by the system with a quasi-steady change of the parameter. We also bring experimental evidence of a dynamic hysteresis caused by the bifurcation delay when the parameter is ramped back. A surrogate model is derived in order to predict the statistic of these delays and to scrutinize the underlying stochastic dynamics. Our study highlights the dramatic influence of a finite rate of change of bifurcation parameters upon tipping points, and it pinpoints the crucial need of considering this effect when investigating critical transitions. PMID:29657803

Interrogating selectivity in catalysis using molecular vibrations

NASA Astrophysics Data System (ADS)

Milo, Anat; Bess, Elizabeth N.; Sigman, Matthew S.

2014-03-01

The delineation of molecular properties that underlie reactivity and selectivity is at the core of physical organic chemistry, and this knowledge can be used to inform the design of improved synthetic methods or identify new chemical transformations. For this reason, the mathematical representation of properties affecting reactivity and selectivity trends, that is, molecular parameters, is paramount. Correlations produced by equating these molecular parameters with experimental outcomes are often defined as free-energy relationships and can be used to evaluate the origin of selectivity and to generate new, experimentally testable hypotheses. The premise behind successful correlations of this type is that a systematically perturbed molecular property affects a transition-state interaction between the catalyst, substrate and any reaction components involved in the determination of selectivity. Classic physical organic molecular descriptors, such as Hammett, Taft or Charton parameters, seek to independently probe isolated electronic or steric effects. However, these parameters cannot address simultaneous, non-additive variations to more than one molecular property, which limits their utility. Here we report a parameter system based on the vibrational response of a molecule to infrared radiation that can be used to mathematically model and predict selectivity trends for reactions with interlinked steric and electronic effects at positions of interest. The disclosed parameter system is mechanistically derived and should find broad use in the study of chemical and biological systems.

An "unreasonable effectiveness" of Hilbert transform for the transition phase behavior in an Aharonov-Bohm two-path interferometer

NASA Astrophysics Data System (ADS)

Englman, R.

2016-08-01

The recent phase shift data of Takada et al. (Phys. Rev. Lett. 113 (2014) 126601) for a two level system are reconstructed from their current intensity curves by the method of Hilbert transform, for which the underlying Physics is the principle of causality. An introductory algebraic model illustrates pedagogically the working of the method and leads to newly derived relationships involving phenomenological parameters, in particular for the sign of the phase slope between the resonance peaks. While the parametrization of the experimental current intensity data in terms of a few model parameters shows only a qualitative agreement for the phase shift, due to the strong impact of small, detailed variations in the experimental intensity curve on the phase behavior, the numerical Hilbert transform yields a satisfactory reproduction of the phase.

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

Non-Linear System Identification for Aeroelastic Systems with Application to Experimental Data

NASA Technical Reports Server (NTRS)

Kukreja, Sunil L.

2008-01-01

Representation and identification of a non-linear aeroelastic pitch-plunge system as a model of the NARMAX class is considered. A non-linear difference equation describing this aircraft model is derived theoretically and shown to be of the NARMAX form. Identification methods for NARMAX models are applied to aeroelastic dynamics and its properties demonstrated via continuous-time simulations of experimental conditions. Simulation results show that (i) the outputs of the NARMAX model match closely those generated using continuous-time methods and (ii) NARMAX identification methods applied to aeroelastic dynamics provide accurate discrete-time parameter estimates. Application of NARMAX identification to experimental pitch-plunge dynamics data gives a high percent fit for cross-validated data.

A generalized correlation of experimental flat-plate collector performance. [solar collectors, performance tests, energy policy

NASA Technical Reports Server (NTRS)

Simon, F. F.; Miller, D. R.

1975-01-01

A generalized collector performance correlation was derived and shown by experimental verification to be of the proper form to account for the majority of the variable conditions encountered both in outdoor and in indoor collector tests. This correlation permits a determination of collector parameters which are essentially nonvarying under conditions which do vary randomly (outdoors) or conditions which vary in a controlled manner (indoors - simulator). It was shown that correlation of the experimental performance of collectors allows the following: (1) comparisons of different collector designs; (2) collector performance prediction under conditions that differ from the conditions of the test program; and (3) monitoring performance degradation effects.

Two blowing concepts for roll and lateral control of aircraft

NASA Technical Reports Server (NTRS)

Tavella, D. A.; Wood, N. J.; Lee, C. S.; Roberts, L.

1986-01-01

Two schemes to modulate aerodynamic forces for roll and lateral control of aircraft have been investigated. The first scheme, called the lateral blowing concept, consists of thin jets of air exiting spanwise, or at small angle with the spanwise direction, from slots at the tips of straight wings. For this scheme, in addition to experimental measurements, a theory was developed showing the analytical relationship between aerodynamic forces and jet and wing parameters. Experimental results confirmed the theoretically derived scaling laws. The second scheme, which was studied experimentally, is called the jet spoiler concept and consists of thin jets exiting normally to the wing surface from slots aligned with the spanwise direction.

Faraday waves in a Hele-Shaw cell

NASA Astrophysics Data System (ADS)

Li, Jing; Li, Xiaochen; Chen, Kaijie; Xie, Bin; Liao, Shijun

2018-04-01

We investigate Faraday waves in a Hele-Shaw cell via experimental, numerical, and theoretical studies. Inspired by the Kelvin-Helmholtz-Darcy theory, we develop the gap-averaged Navier-Stokes equations and end up with the stable standing waves with half frequency of the external forced vibration. To overcome the dependency of a numerical model on the experimental parameter of wave length, we take two-phase flow into consideration and a novel dispersion relation is derived. The numerical results compare well with our experimental data, which effectively validates our proposed mathematical model. Therefore, this model can produce robust solutions of Faraday wave patterns and resolve related physical phenomena, which demonstrates the practical importance of the present study.

Interaction between a normal shock wave and a turbulent boundary layer at high transonic speeds. Part 1: Pressure distribution

NASA Technical Reports Server (NTRS)

Messiter, A. F.

1979-01-01

Analytical solutions are derived which incorporate additional physical effects as higher order terms for the case when the sonic line is very close to the wall. The functional form used for the undisturbed velocity profile is described to indicate how various parameters will be calculated for later comparison with experiment. The basic solutions for the pressure distribution are derived. Corrections are added for flow along a wall having longitudinal curvature and for flow in a circular pipe, and comparisons with available experimental data are shown.

Electronic processes in TTF-derived complexes studied by IR spectroscopy

NASA Astrophysics Data System (ADS)

Graja, Andrzej

2001-09-01

We focus our attention on the plasma-edge-like dispersion of the reflectance spectra of the selected bis(ethylenodithio)tetrathiafulvalene (BEDT-TTF)-derived organic conductors. The standard procedure to determine the electron transport parameters in low-dimensional organic conductors consists of fitting the appropriate theoretical models with the experimental reflectance data. This procedure provides us with basic information like plasma frequency, the optical effective mass of charge carriers, their number, mean free path and damping constant. Therefore, it is concluded that the spectroscopy is a powerful tool to study the electronic processes in conducting organic solids.

Bounds on Dark Matter decay from 21 cm line

NASA Astrophysics Data System (ADS)

Mitridate, Andrea; Podo, Alessandro

2018-05-01

The observation of the cosmic 21-cm spectrum can serve as a probe for Dark Matter properties. We point out that the knowledge of the signal amplitude at a given redshift allows one to put conservative bounds on the DM decay rate which are independent of astrophysical parameters. These limits are valid for the vast majority of DM models, those without extra IGM cooling or additional background radiation. Using the experimental results reported by the EDGES collaboration, we derive bounds that are stronger than the ones derived from other CMB observations and competitive with the ones from indirect detection.

Application of lab derived kinetic biodegradation parameters at the field scale

NASA Astrophysics Data System (ADS)

Schirmer, M.; Barker, J. F.; Butler, B. J.; Frind, E. O.

2003-04-01

Estimating the intrinsic remediation potential of an aquifer typically requires the accurate assessment of the biodegradation kinetics, the level of available electron acceptors and the flow field. Zero- and first-order degradation rates derived at the laboratory scale generally overpredict the rate of biodegradation when applied to the field scale, because limited electron acceptor availability and microbial growth are typically not considered. On the other hand, field estimated zero- and first-order rates are often not suitable to forecast plume development because they may be an oversimplification of the processes at the field scale and ignore several key processes, phenomena and characteristics of the aquifer. This study uses the numerical model BIO3D to link the laboratory and field scale by applying laboratory derived Monod kinetic degradation parameters to simulate a dissolved gasoline field experiment at Canadian Forces Base (CFB) Borden. All additional input parameters were derived from laboratory and field measurements or taken from the literature. The simulated results match the experimental results reasonably well without having to calibrate the model. An extensive sensitivity analysis was performed to estimate the influence of the most uncertain input parameters and to define the key controlling factors at the field scale. It is shown that the most uncertain input parameters have only a minor influence on the simulation results. Furthermore it is shown that the flow field, the amount of electron acceptor (oxygen) available and the Monod kinetic parameters have a significant influence on the simulated results. Under the field conditions modelled and the assumptions made for the simulations, it can be concluded that laboratory derived Monod kinetic parameters can adequately describe field scale degradation processes, if all controlling factors are incorporated in the field scale modelling that are not necessarily observed at the lab scale. In this way, there are no scale relationships to be found that link the laboratory and the field scale, accurately incorporating the additional processes, phenomena and characteristics, such as a) advective and dispersive transport of one or more contaminants, b) advective and dispersive transport and availability of electron acceptors, c) mass transfer limitations and d) spatial heterogeneities, at the larger scale and applying well defined lab scale parameters should accurately describe field scale processes.

Experimental and theoretical investigation of the magnetization dynamics of an artificial square spin ice cluster

NASA Astrophysics Data System (ADS)

Pohlit, Merlin; Stockem, Irina; Porrati, Fabrizio; Huth, Michael; Schröder, Christian; Müller, Jens

2016-10-01

We study the magnetization dynamics of a spin ice cluster which is a building block of an artificial square spin ice fabricated by focused electron-beam-induced deposition both experimentally and theoretically. The spin ice cluster is composed of twelve interacting Co nanoislands grown directly on top of a high-resolution micro-Hall sensor. By employing micromagnetic simulations and a macrospin model, we calculate the magnetization and the experimentally investigated stray field emanating from a single nanoisland. The parameters determined from a comparison with the experimental hysteresis loop are used to derive an effective single-dipole macrospin model that allows us to investigate the dynamics of the spin ice cluster. Our model reproduces the experimentally observed non-deterministic sequences in the magnetization curves as well as the distinct temperature dependence of the hysteresis loop.

Parameterization and prediction of nanoparticle transport in porous media: A reanalysis using artificial neural network

NASA Astrophysics Data System (ADS)

Babakhani, Peyman; Bridge, Jonathan; Doong, Ruey-an; Phenrat, Tanapon

2017-06-01

The continuing rapid expansion of industrial and consumer processes based on nanoparticles (NP) necessitates a robust model for delineating their fate and transport in groundwater. An ability to reliably specify the full parameter set for prediction of NP transport using continuum models is crucial. In this paper we report the reanalysis of a data set of 493 published column experiment outcomes together with their continuum modeling results. Experimental properties were parameterized into 20 factors which are commonly available. They were then used to predict five key continuum model parameters as well as the effluent concentration via artificial neural network (ANN)-based correlations. The Partial Derivatives (PaD) technique and Monte Carlo method were used for the analysis of sensitivities and model-produced uncertainties, respectively. The outcomes shed light on several controversial relationships between the parameters, e.g., it was revealed that the trend of Katt with average pore water velocity was positive. The resulting correlations, despite being developed based on a "black-box" technique (ANN), were able to explain the effects of theoretical parameters such as critical deposition concentration (CDC), even though these parameters were not explicitly considered in the model. Porous media heterogeneity was considered as a parameter for the first time and showed sensitivities higher than those of dispersivity. The model performance was validated well against subsets of the experimental data and was compared with current models. The robustness of the correlation matrices was not completely satisfactory, since they failed to predict the experimental breakthrough curves (BTCs) at extreme values of ionic strengths.

Population of computational rabbit-specific ventricular action potential models for investigating sources of variability in cellular repolarisation.

PubMed

Gemmell, Philip; Burrage, Kevin; Rodriguez, Blanca; Quinn, T Alexander

2014-01-01

Variability is observed at all levels of cardiac electrophysiology. Yet, the underlying causes and importance of this variability are generally unknown, and difficult to investigate with current experimental techniques. The aim of the present study was to generate populations of computational ventricular action potential models that reproduce experimentally observed intercellular variability of repolarisation (represented by action potential duration) and to identify its potential causes. A systematic exploration of the effects of simultaneously varying the magnitude of six transmembrane current conductances (transient outward, rapid and slow delayed rectifier K(+), inward rectifying K(+), L-type Ca(2+), and Na(+)/K(+) pump currents) in two rabbit-specific ventricular action potential models (Shannon et al. and Mahajan et al.) at multiple cycle lengths (400, 600, 1,000 ms) was performed. This was accomplished with distributed computing software specialised for multi-dimensional parameter sweeps and grid execution. An initial population of 15,625 parameter sets was generated for both models at each cycle length. Action potential durations of these populations were compared to experimentally derived ranges for rabbit ventricular myocytes. 1,352 parameter sets for the Shannon model and 779 parameter sets for the Mahajan model yielded action potential duration within the experimental range, demonstrating that a wide array of ionic conductance values can be used to simulate a physiological rabbit ventricular action potential. Furthermore, by using clutter-based dimension reordering, a technique that allows visualisation of multi-dimensional spaces in two dimensions, the interaction of current conductances and their relative importance to the ventricular action potential at different cycle lengths were revealed. Overall, this work represents an important step towards a better understanding of the role that variability in current conductances may play in experimentally observed intercellular variability of rabbit ventricular action potential repolarisation.

Population of Computational Rabbit-Specific Ventricular Action Potential Models for Investigating Sources of Variability in Cellular Repolarisation

PubMed Central

Gemmell, Philip; Burrage, Kevin; Rodriguez, Blanca; Quinn, T. Alexander

2014-01-01

Variability is observed at all levels of cardiac electrophysiology. Yet, the underlying causes and importance of this variability are generally unknown, and difficult to investigate with current experimental techniques. The aim of the present study was to generate populations of computational ventricular action potential models that reproduce experimentally observed intercellular variability of repolarisation (represented by action potential duration) and to identify its potential causes. A systematic exploration of the effects of simultaneously varying the magnitude of six transmembrane current conductances (transient outward, rapid and slow delayed rectifier K+, inward rectifying K+, L-type Ca2+, and Na+/K+ pump currents) in two rabbit-specific ventricular action potential models (Shannon et al. and Mahajan et al.) at multiple cycle lengths (400, 600, 1,000 ms) was performed. This was accomplished with distributed computing software specialised for multi-dimensional parameter sweeps and grid execution. An initial population of 15,625 parameter sets was generated for both models at each cycle length. Action potential durations of these populations were compared to experimentally derived ranges for rabbit ventricular myocytes. 1,352 parameter sets for the Shannon model and 779 parameter sets for the Mahajan model yielded action potential duration within the experimental range, demonstrating that a wide array of ionic conductance values can be used to simulate a physiological rabbit ventricular action potential. Furthermore, by using clutter-based dimension reordering, a technique that allows visualisation of multi-dimensional spaces in two dimensions, the interaction of current conductances and their relative importance to the ventricular action potential at different cycle lengths were revealed. Overall, this work represents an important step towards a better understanding of the role that variability in current conductances may play in experimentally observed intercellular variability of rabbit ventricular action potential repolarisation. PMID:24587229

Parameters of a collisional radio-frequency sheath and dust characteristics resulting from the microparticle levitation

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

Yaroshenko, V. V.; Antonova, T.; Thomas, H. M.

2009-10-15

The screening length, the time-average electric field, and the particle charge as well as the local vertical gradients of these quantities are determined experimentally within a sheath of a capacitively coupled rf, 13.56 MHz, discharge at enhanced argon gas pressures of 30, 55, and 100 Pa. The parameters are derived directly from comparative measurements of levitation positions of the particles of different sizes and variations in the levitation heights caused by formation of new dust layers. The electrostatic effect of the horizontally extended dust layers on the sheath electric field is investigated.

Parameter estimation of a pulp digester model with derivative-free optimization strategies

NASA Astrophysics Data System (ADS)

Seiça, João C.; Romanenko, Andrey; Fernandes, Florbela P.; Santos, Lino O.; Fernandes, Natércia C. P.

2017-07-01

The work concerns the parameter estimation in the context of the mechanistic modelling of a pulp digester. The problem is cast as a box bounded nonlinear global optimization problem in order to minimize the mismatch between the model outputs with the experimental data observed at a real pulp and paper plant. MCSFilter and Simulated Annealing global optimization methods were used to solve the optimization problem. While the former took longer to converge to the global minimum, the latter terminated faster at a significantly higher value of the objective function and, thus, failed to find the global solution.

Performance of field-emitting resonating carbon nanotubes as radio-frequency demodulators

NASA Astrophysics Data System (ADS)

Vincent, P.; Poncharal, P.; Barois, T.; Perisanu, S.; Gouttenoire, V.; Frachon, H.; Lazarus, A.; de Langre, E.; Minoux, E.; Charles, M.; Ziaei, A.; Guillot, D.; Choueib, M.; Ayari, A.; Purcell, S. T.

2011-04-01

We report on a systematic study of the use of resonating nanotubes in a field emission (FE) configuration to demodulate radio frequency signals. We particularly concentrate on how the demodulation depends on the variation of the field amplification factor during resonance. Analytical formulas describing the demodulation are derived as functions of the system parameters. Experiments using AM and FM demodulations in a transmission electron microscope are also presented with a determination of all the pertinent experimental parameters. Finally we discuss the use of CNTs undergoing FE as nanoantennae and the different geometries that could be used for optimization and implementation.

A joint-space numerical model of metabolic energy expenditure for human multibody dynamic system.

PubMed

Kim, Joo H; Roberts, Dustyn

2015-09-01

Metabolic energy expenditure (MEE) is a critical performance measure of human motion. In this study, a general joint-space numerical model of MEE is derived by integrating the laws of thermodynamics and principles of multibody system dynamics, which can evaluate MEE without the limitations inherent in experimental measurements (phase delays, steady state and task restrictions, and limited range of motion) or muscle-space models (complexities and indeterminacies from excessive DOFs, contacts and wrapping interactions, and reliance on in vitro parameters). Muscle energetic components are mapped to the joint space, in which the MEE model is formulated. A constrained multi-objective optimization algorithm is established to estimate the model parameters from experimental walking data also used for initial validation. The joint-space parameters estimated directly from active subjects provide reliable MEE estimates with a mean absolute error of 3.6 ± 3.6% relative to validation values, which can be used to evaluate MEE for complex non-periodic tasks that may not be experimentally verifiable. This model also enables real-time calculations of instantaneous MEE rate as a function of time for transient evaluations. Although experimental measurements may not be completely replaced by model evaluations, predicted quantities can be used as strong complements to increase reliability of the results and yield unique insights for various applications. Copyright © 2015 John Wiley & Sons, Ltd.

Infrared Dielectric Properties of Low-stress Silicon Nitride

NASA Technical Reports Server (NTRS)

Cataldo, Giuseppe; Beall, James A.; Cho, Hsiao-Mei; McAndrew, Brendan; Niemack, Michael D.; Wollack, Edward J.

2012-01-01

Silicon nitride thin films play an important role in the realization of sensors, filters, and high-performance circuits. Estimates of the dielectric function in the far- and mid-IR regime are derived from the observed transmittance spectra for a commonly employed low-stress silicon nitride formulation. The experimental, modeling, and numerical methods used to extract the dielectric parameters with an accuracy of approximately 4% are presented.

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.

The accuracy of a 2D and 3D dendritic tip scaling parameter in predicting the columnar to equiaxed transition (CET)

NASA Astrophysics Data System (ADS)

Seredyński, M.; Rebow, M.; Banaszek, J.

2016-09-01

The dendrite tip kinetics model accuracy relies on the reliability of the stability constant used, which is usually experimentally determined for 3D situations and applied to 2D models. The paper reports authors' attempts to cure the situation by deriving 2D dendritic tip scaling parameter for aluminium-based alloy: Al-4wt%Cu. The obtained parameter is then incorporated into the KGT dendritic growth model in order to compare it with the original 3D KGT counterpart and to derive two-dimensional and three-dimensional versions of the modified Hunt's analytical model for the columnar-to-equiaxed transition (CET). The conclusions drawn from the above analysis are further confirmed through numerical calculations of the two cases of Al-4wt%Cu metallic alloy solidification using the front tracking technique. Results, including the porous zone-under-cooled liquid front position, the calculated solutal under-cooling and a new predictor of the relative tendency to form an equiaxed zone, are shown, compared and discussed two numerical cases. The necessity to calculate sufficiently precise values of the tip scaling parameter in 2D and 3D is stressed.

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.

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.

Solution properties of almandine-pyrope garnet as determined by phase equilibrium experiments

USGS Publications Warehouse

Koziol, A.M.; Bohlen, S.R.

1992-01-01

The thermodynamic mixing properties of almandine-pyrope garnet were derived from phase equilibrium experiments at temperatures of 900 and 1000??C and pressures from 8 to 14 kbar. Almandine has essentially ideal behavior in almandine-pyrope garnet over the composition range Alm89-Alm61 at the above experimental conditions. In all experimental products a systematic partitioning of Fe and Mg between garnet and ilmenite was seen with ln Kd ??? 1.59 which was not temperature sensitive. The results support the use of garnet mixing models that incorporate ideal or nearly ideal Fe-Mg parameters. -from Authors

A theoretical study of diurnal shift in reflection height of VLF waves using IRI electron density model

NASA Astrophysics Data System (ADS)

Madhavi Latha, T.; Peddi Naidu, P.; Madhusudhana Rao, D. N.; Indira Devi, M.

2012-11-01

Electron density profiles for the International Reference Ionosphere (IRI) 2001 and 2007 models have been utilized in evaluating the D-region conductivity parameter in earth ionosphere wave guide calculations. The day to night shift in reflection height of very low frequency (VLF) waves has been calculated using D-region conductivities derived from IRI models and the results are compared with those obtained from phase variation measurements of VLF transmissions from Rugby (England) made at Visakhapatnam (India). The values derived from the models are found to be much lower than those obtained from the experimental measurements. The values derived from the IRI models are in good agreement with those obtained from exponential conductivity model.

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.

Statistical methods for thermonuclear reaction rates and nucleosynthesis simulations

NASA Astrophysics Data System (ADS)

Iliadis, Christian; Longland, Richard; Coc, Alain; Timmes, F. X.; Champagne, Art E.

2015-03-01

Rigorous statistical methods for estimating thermonuclear reaction rates and nucleosynthesis are becoming increasingly established in nuclear astrophysics. The main challenge being faced is that experimental reaction rates are highly complex quantities derived from a multitude of different measured nuclear parameters (e.g., astrophysical S-factors, resonance energies and strengths, particle and γ-ray partial widths). We discuss the application of the Monte Carlo method to two distinct, but related, questions. First, given a set of measured nuclear parameters, how can one best estimate the resulting thermonuclear reaction rates and associated uncertainties? Second, given a set of appropriate reaction rates, how can one best estimate the abundances from nucleosynthesis (i.e., reaction network) calculations? The techniques described here provide probability density functions that can be used to derive statistically meaningful reaction rates and final abundances for any desired coverage probability. Examples are given for applications to s-process neutron sources, core-collapse supernovae, classical novae, and Big Bang nucleosynthesis.

Modeling a Material's Instantaneous Velocity during Acceleration Driven by a Detonation's Gas-Push Process

NASA Astrophysics Data System (ADS)

Backofen, Joseph E.

2005-07-01

This paper will describe both the scientific findings and the model developed in order to quantfy a material's instantaneous velocity versus position, time, or the expansion ratio of an explosive's gaseous products while its gas pressure is accelerating the material. The formula derived to represent this gas-push process for the 2nd stage of the BRIGS Two-Step Detonation Propulsion Model was found to fit very well the published experimental data available for twenty explosives. When the formula's two key parameters (the ratio Vinitial / Vfinal and ExpansionRatioFinal) were adjusted slightly from the average values describing closely many explosives to values representing measured data for a particular explosive, the formula's representation of that explosive's gas-push process was improved. The time derivative of the velocity formula representing acceleration and/or pressure compares favorably to Jones-Wilkins-Lee equation-of-state model calculations performed using published JWL parameters.

Frequency Response Function Expansion for Unmeasured Translation and Rotation Dofs for Impedance Modelling Applications

NASA Astrophysics Data System (ADS)

Avitabile, P.; O'Callahan, J.

2003-07-01

Inclusion of rotational effects is critical for the accuracy of the predicted system characteristics, in almost all system modelling studies. However, experimentally derived information for the description of one or more of the components for the system will generally not have any rotational effects included in the description of the component. The lack of rotational effects has long affected the results from any system model development whether using a modal-based approach or an impedance-based approach. Several new expansion processes are described herein for the development of FRFs needed for impedance-based system models. These techniques expand experimentally derived mode shapes, residual modes from the modal parameter estimation process and FRFs directly to allow for the inclusion of the necessary rotational dof. The FRFs involving translational to rotational dofs are developed as well as the rotational to rotational dof. Examples are provided to show the use of these techniques.

Modelling vertical human walking forces using self-sustained oscillator

NASA Astrophysics Data System (ADS)

Kumar, Prakash; Kumar, Anil; Racic, Vitomir; Erlicher, Silvano

2018-01-01

This paper proposes a model of a self-sustained oscillator which can generate reliably the vertical contact force between the feet of a healthy pedestrian and the supporting flat rigid surface. The model is motivated by the self-sustained nature of the walking process, i.e. a pedestrian generates the required inner energy to sustain its repetitive body motion. The derived model is a fusion of the well-known Rayleigh, Van der Pol and Duffing oscillators. Some additional nonlinear terms are added to produce both the odd and even harmonics observed in the experimentally measured force data. The model parameters were derived from force records due to twelve pedestrians walking on an instrumented treadmill at ten speeds using a linear least square technique. The stability analysis was performed using the energy balance method and perturbation method. The results obtained from the model show a good agreement with the experimental results.

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.

Droplet size in flow: Theoretical model and application to polymer blends

NASA Astrophysics Data System (ADS)

Fortelný, Ivan; Jůza, Josef

2017-05-01

The paper is focused on prediction of the average droplet radius, R, in flowing polymer blends where the droplet size is determined by dynamic equilibrium between the droplet breakup and coalescence. Expressions for the droplet breakup frequency in systems with low and high contents of the dispersed phase are derived using available theoretical and experimental results for model blends. Dependences of the coalescence probability, Pc, on system parameters, following from recent theories, is considered and approximate equation for Pc in a system with a low polydispersity in the droplet size is proposed. Equations for R in systems with low and high contents of the dispersed phase are derived. Combination of these equations predicts realistic dependence of R on the volume fraction of dispersed droplets, φ. Theoretical prediction of the ratio of R to the critical droplet radius at breakup agrees fairly well with experimental values for steadily mixed polymer blends.

Damping of short gravity-capillary waves due to oil derivatives film on the water surface

NASA Astrophysics Data System (ADS)

Sergievskaya, Irina; Ermakov, Stanislav; Lazareva, Tatyana

2016-10-01

In this paper new results of laboratory studies of damping of gravity-capillary waves on the water surface covered by kerosene are presented and compared with our previous analysis of characteristics of crude oil and diesel fuel films. Investigations of kerosene films were carried out in a wide range values of film thicknesses (from some hundreds millimetres to a few millimetres) and in a wide range of surface wave frequencies (from 10 to 27 Hz). The selected frequency range corresponds to the operating wavelengths of microwave, X- to Ka-band radars typically used for the ocean remote sensing. The studied range of film thickness covers typical thicknesses of routine spills in the ocean. It is obtained that characteristics of waves, measured in the presence of oil derivatives films differ from those for crude oil films, in particular, because the volume viscosity of oil derivatives and crude oil is strongly different. To retrieve parameters of kerosene films from the experimental data the surface wave damping was analyzed theoretically in the frame of a model of two-layer fluid. The films are assumed to be soluble, so the elasticity on the upper and lower boundaries is considered as a function of wave frequency. Physical parameters of oil derivative films were estimated when tuning the film parameters to fit theory and experiment. Comparison between wave damping due to crude oil, kerosene and diesel fuel films have shown some capabilities of distinguishing of oil films from remote sensing of short surface waves.

Model of head-neck joint fast movements in the frontal plane.

PubMed

Pedrocchi, A; Ferrigno, G

2004-06-01

The objective of this work is to develop a model representing the physiological systems driving fast head movements in frontal plane. All the contributions occurring mechanically in the head movement are considered: damping, stiffness, physiological limit of range of motion, gravitational field, and muscular torques due to voluntary activation as well as to stretch reflex depending on fusal afferences. Model parameters are partly derived from the literature, when possible, whereas undetermined block parameters are determined by optimising the model output, fitting to real kinematics data acquired by a motion capture system in specific experimental set-ups. The optimisation for parameter identification is performed by genetic algorithms. Results show that the model represents very well fast head movements in the whole range of inclination in the frontal plane. Such a model could be proposed as a tool for transforming kinematics data on head movements in 'neural equivalent data', especially for assessing head control disease and properly planning the rehabilitation process. In addition, the use of genetic algorithms seems to fit well the problem of parameter identification, allowing for the use of a very simple experimental set-up and granting model robustness.

Dynamic modeling of lactic acid fermentation metabolism with Lactococcus lactis.

PubMed

Oh, Euhlim; Lu, Mingshou; Park, Changhun; Park, Changhun; Oh, Han Bin; Lee, Sang Yup; Lee, Jinwon

2011-02-01

A dynamic model of lactic acid fermentation using Lactococcus lactis was constructed, and a metabolic flux analysis (MFA) and metabolic control analysis (MCA) were performed to reveal an intensive metabolic understanding of lactic acid bacteria (LAB). The parameter estimation was conducted with COPASI software to construct a more accurate metabolic model. The experimental data used in the parameter estimation were obtained from an LC-MS/ MS analysis and time-course simulation study. The MFA results were a reasonable explanation of the experimental data. Through the parameter estimation, the metabolic system of lactic acid bacteria can be thoroughly understood through comparisons with the original parameters. The coefficients derived from the MCA indicated that the reaction rate of L-lactate dehydrogenase was activated by fructose 1,6-bisphosphate and pyruvate, and pyruvate appeared to be a stronger activator of L-lactate dehydrogenase than fructose 1,6-bisphosphate. Additionally, pyruvate acted as an inhibitor to pyruvate kinase and the phosphotransferase system. Glucose 6-phosphate and phosphoenolpyruvate showed activation effects on pyruvate kinase. Hexose transporter was the strongest effector on the flux through L-lactate dehydrogenase. The concentration control coefficient (CCC) showed similar results to the flux control coefficient (FCC).

Torsional Vibration in the National Wind Technology Center’s 2.5-Megawatt Dynamometer

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

Sethuraman, Latha; Keller, Jonathan; Wallen, Robb

2016-08-31

This report documents the torsional drivetrain dynamics of the NWTC's 2.5-megawatt dynamometer as identified experimentally and as calculated using lumped parameter models using known inertia and stiffness parameters. The report is presented in two parts beginning with the identification of the primary torsional modes followed by the investigation of approaches to damp the torsional vibrations. The key mechanical parameters for the lumped parameter models and justification for the element grouping used in the derivation of the torsional modes are presented. The sensitivities of the torsional modes to different test article properties are discussed. The oscillations observed from the low-speed andmore » generator torque measurements were used to identify the extent of damping inherently achieved through active and passive compensation techniques. A simplified Simulink model of the dynamometer test article integrating the electro-mechanical power conversion and control features was established to emulate the torque behavior that was observed during testing. The torque response in the high-speed, low-speed, and generator shafts were tested and validated against experimental measurements involving step changes in load with the dynamometer operating under speed-regulation mode. The Simulink model serves as a ready reference to identify the torque sensitivities to various system parameters and to explore opportunities to improve torsional damping under different conditions.« less

Prediction of Tensile Strength of Friction Stir Weld Joints with Adaptive Neuro-Fuzzy Inference System (ANFIS) and Neural Network

NASA Technical Reports Server (NTRS)

Dewan, Mohammad W.; Huggett, Daniel J.; Liao, T. Warren; Wahab, Muhammad A.; Okeil, Ayman M.

2015-01-01

Friction-stir-welding (FSW) is a solid-state joining process where joint properties are dependent on welding process parameters. In the current study three critical process parameters including spindle speed (??), plunge force (????), and welding speed (??) are considered key factors in the determination of ultimate tensile strength (UTS) of welded aluminum alloy joints. A total of 73 weld schedules were welded and tensile properties were subsequently obtained experimentally. It is observed that all three process parameters have direct influence on UTS of the welded joints. Utilizing experimental data, an optimized adaptive neuro-fuzzy inference system (ANFIS) model has been developed to predict UTS of FSW joints. A total of 1200 models were developed by varying the number of membership functions (MFs), type of MFs, and combination of four input variables (??,??,????,??????) utilizing a MATLAB platform. Note EFI denotes an empirical force index derived from the three process parameters. For comparison, optimized artificial neural network (ANN) models were also developed to predict UTS from FSW process parameters. By comparing ANFIS and ANN predicted results, it was found that optimized ANFIS models provide better results than ANN. This newly developed best ANFIS model could be utilized for prediction of UTS of FSW joints.

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.

Two-Nucleon Systems in a Finite Volume

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

Briceno, Raul

2014-11-01

I present the formalism and methodology for determining the nucleon-nucleon scattering parameters from the finite volume spectra obtained from lattice quantum chromodynamics calculations. Using the recently derived energy quantization conditions and the experimentally determined scattering parameters, the bound state spectra for finite volume systems with overlap with the 3S1-3D3 channel are predicted for a range of volumes. It is shown that the extractions of the infinite-volume deuteron binding energy and the low-energy scattering parameters, including the S-D mixing angle, are possible from Lattice QCD calculations of two-nucleon systems with boosts of |P| <= 2pi sqrt{3}/L in volumes with spatial extentsmore » L satisfying fm <~ L <~ 14 fm.« less

Molybdenum disulfide and water interaction parameters

NASA Astrophysics Data System (ADS)

Heiranian, Mohammad; Wu, Yanbin; Aluru, Narayana R.

2017-09-01

Understanding the interaction between water and molybdenum disulfide (MoS2) is of crucial importance to investigate the physics of various applications involving MoS2 and water interfaces. An accurate force field is required to describe water and MoS2 interactions. In this work, water-MoS2 force field parameters are derived using the high-accuracy random phase approximation (RPA) method and validated by comparing to experiments. The parameters obtained from the RPA method result in water-MoS2 interface properties (solid-liquid work of adhesion) in good comparison to the experimental measurements. An accurate description of MoS2-water interaction will facilitate the study of MoS2 in applications such as DNA sequencing, sea water desalination, and power generation.

Direct calculation of modal parameters from matrix orthogonal polynomials

NASA Astrophysics Data System (ADS)

El-Kafafy, Mahmoud; Guillaume, Patrick

2011-10-01

The object of this paper is to introduce a new technique to derive the global modal parameter (i.e. system poles) directly from estimated matrix orthogonal polynomials. This contribution generalized the results given in Rolain et al. (1994) [5] and Rolain et al. (1995) [6] for scalar orthogonal polynomials to multivariable (matrix) orthogonal polynomials for multiple input multiple output (MIMO) system. Using orthogonal polynomials improves the numerical properties of the estimation process. However, the derivation of the modal parameters from the orthogonal polynomials is in general ill-conditioned if not handled properly. The transformation of the coefficients from orthogonal polynomials basis to power polynomials basis is known to be an ill-conditioned transformation. In this paper a new approach is proposed to compute the system poles directly from the multivariable orthogonal polynomials. High order models can be used without any numerical problems. The proposed method will be compared with existing methods (Van Der Auweraer and Leuridan (1987) [4] Chen and Xu (2003) [7]). For this comparative study, simulated as well as experimental data will be used.

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

A Variational Statistical-Field Theory for Polar Liquid Mixtures

NASA Astrophysics Data System (ADS)

Zhuang, Bilin; Wang, Zhen-Gang

Using a variational field-theoretic approach, we derive a molecularly-based theory for polar liquid mixtures. The resulting theory consists of simple algebraic expressions for the free energy of mixing and the dielectric constant as functions of mixture composition. Using only the dielectric constants and the molar volumes of the pure liquid constituents, the theory evaluates the mixture dielectric constants in good agreement with the experimental values for a wide range of liquid mixtures, without using adjustable parameters. In addition, the theory predicts that liquids with similar dielectric constants and molar volumes dissolve well in each other, while sufficient disparity in these parameters result in phase separation. The calculated miscibility map on the dielectric constant-molar volume axes agrees well with known experimental observations for a large number of liquid pairs. Thus the theory provides a quantification for the well-known empirical ``like-dissolves-like'' rule. Bz acknowledges the A-STAR fellowship for the financial support.

Modelling and tuning for a time-delayed vibration absorber with friction

NASA Astrophysics Data System (ADS)

Zhang, Xiaoxu; Xu, Jian; Ji, Jinchen

2018-06-01

This paper presents an integrated analytical and experimental study to the modelling and tuning of a time-delayed vibration absorber (TDVA) with friction. In system modelling, this paper firstly applies the method of averaging to obtain the frequency response function (FRF), and then uses the derived FRF to evaluate the fitness of different friction models. After the determination of the system model, this paper employs the obtained FRF to evaluate the vibration absorption performance with respect to tunable parameters. A significant feature of the TDVA with friction is that its stability is dependent on the excitation parameters. To ensure the stability of the time-delayed control, this paper defines a sufficient condition for stability estimation. Experimental measurements show that the dynamic response of the TDVA with friction can be accurately predicted and the time-delayed control can be precisely achieved by using the modelling and tuning technique provided in this paper.

Prediction of kinase-inhibitor binding affinity using energetic parameters

PubMed Central

Usha, Singaravelu; Selvaraj, Samuel

2016-01-01

The combination of physicochemical properties and energetic parameters derived from protein-ligand complexes play a vital role in determining the biological activity of a molecule. In the present work, protein-ligand interaction energy along with logP values was used to predict the experimental log (IC50) values of 25 different kinase-inhibitors using multiple regressions which gave a correlation coefficient of 0.93. The regression equation obtained was tested on 93 kinase-inhibitor complexes and an average deviation of 0.92 from the experimental log IC50 values was shown. The same set of descriptors was used to predict binding affinities for a test set of five individual kinase families, with correlation values > 0.9. We show that the protein-ligand interaction energies and partition coefficient values form the major deterministic factors for binding affinity of the ligand for its receptor. PMID:28149052

Force Field Development and Molecular Dynamics of [NiFe] Hydrogenase

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

Smith, Dayle MA; Xiong, Yijia; Straatsma, TP

2012-05-09

Classical molecular force-field parameters describing the structure and motion of metal clusters in [NiFe] hydrogenase enzymes can be used to compare the dynamics and thermodynamics of [NiFe] under different oxidation, protonation, and ligation circumstances. Using density functional theory (DFT) calculations of small model clusters representative of the active site and the proximal, medial, and distal Fe/S metal centers and their attached protein side chains, we have calculated classical force-field parameters for [NiFe] in reduced and oxidized states, including internal coordinates, force constants, and atom-centered charges. Derived force constants revealed that cysteinate ligands bound to the metal ions are more flexiblemore » in the Ni-B active site, which has a bridging hydroxide ligand, than in the Ni-C active site, which has a bridging hydride. Ten nanosecond all-atom, explicit-solvent MD simulations of [NiFe] hydrogenase in oxidized and reduced catalytic states established the stability of the derived force-field parameters in terms of C{alpha} and metal cluster fluctuations. Average active site structures from the protein MD simulations are consistent with [NiFe] structures from the Protein Data Bank, suggesting that the derived force-field parameters are transferrable to other hydrogenases beyond the structure used for testing. A comparison of experimental H{sub 2}-production rates demonstrated a relationship between cysteinate side chain rotation and activity, justifying the use of a fully dynamic model of [NiFe] metal cluster motion.« less

Parametric studies and characterization measurements of x-ray lithography mask membranes

NASA Astrophysics Data System (ADS)

Wells, Gregory M.; Chen, Hector T. H.; Engelstad, Roxann L.; Palmer, Shane R.

1991-08-01

The techniques used in the experimental characterization of thin membranes are considered for their potential use as mask blanks for x-ray lithography. Among the parameters of interest for this evaluation are the film's stress, fracture strength, uniformity of thickness, absorption in the x-ray and visible spectral regions and the modulus and grain structure of the material. The experimental techniques used for measuring these properties are described. The accuracy and applicability of the assumptions used to derive the formulas that relate the experimental measurements to the parameters of interest are considered. Experimental results for silicon carbide and diamond films are provided. Another characteristic needed for an x-ray mask carrier is radiation stability. The number of x-ray exposures expected to be performed in the lifetime of an x-ray mask on a production line is on the order of 107. The dimensional stability requirements placed on the membranes during this period are discussed. Interferometric techniques that provide sufficient sensitivity for these stability measurements are described. A comparison is made between the different techniques that have been developed in term of the information that each technique provides, the accuracy of the various techniques, and the implementation issues that are involved with each technique.

Behavior of Industrial Steel Rack Connections

NASA Astrophysics Data System (ADS)

Shah, S. N. R.; Ramli Sulong, N. H.; Khan, R.; Jumaat, M. Z.; Shariati, M.

2016-03-01

Beam-to-column connections (BCCs) used in steel pallet racks (SPRs) play a significant role to maintain the stability of rack structures in the down-aisle direction. The variety in the geometry of commercially available beam end connectors hampers the development of a generalized analytic design approach for SPR BCCs. The experimental prediction of flexibility in SPR BCCs is prohibitively expensive and difficult for all types of commercially available beam end connectors. A suitable solution to derive a particular uniform M-θ relationship for each connection type in terms of geometric parameters may be achieved through finite element (FE) modeling. This study first presents a comprehensive description of the experimental investigations that were performed and used as the calibration bases for the numerical study that constituted its main contribution. A three dimensioned (3D) non-linear finite element (FE) model was developed and calibrated against the experimental results. The FE model took into account material nonlinearities, geometrical properties and large displacements. Comparisons between numerical and experimental data for observed failure modes and M-θ relationship showed close agreement. The validated FE model was further extended to perform parametric analysis to identify the effects of various parameters which may affect the overall performance of the connection.

Experimental and theoretical investigation of the magnetization dynamics of an artificial square spin ice cluster

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

Pohlit, Merlin, E-mail: pohlit@physik.uni-frankfurt.de; Porrati, Fabrizio; Huth, Michael

We study the magnetization dynamics of a spin ice cluster which is a building block of an artificial square spin ice fabricated by focused electron-beam-induced deposition both experimentally and theoretically. The spin ice cluster is composed of twelve interacting Co nanoislands grown directly on top of a high-resolution micro-Hall sensor. By employing micromagnetic simulations and a macrospin model, we calculate the magnetization and the experimentally investigated stray field emanating from a single nanoisland. The parameters determined from a comparison with the experimental hysteresis loop are used to derive an effective single-dipole macrospin model that allows us to investigate the dynamicsmore » of the spin ice cluster. Our model reproduces the experimentally observed non-deterministic sequences in the magnetization curves as well as the distinct temperature dependence of the hysteresis loop.« less

Nonlinear System Identification for Aeroelastic Systems with Application to Experimental Data

NASA Technical Reports Server (NTRS)

Kukreja, Sunil L.

2008-01-01

Representation and identification of a nonlinear aeroelastic pitch-plunge system as a model of the Nonlinear AutoRegressive, Moving Average eXogenous (NARMAX) class is considered. A nonlinear difference equation describing this aircraft model is derived theoretically and shown to be of the NARMAX form. Identification methods for NARMAX models are applied to aeroelastic dynamics and its properties demonstrated via continuous-time simulations of experimental conditions. Simulation results show that (1) the outputs of the NARMAX model closely match those generated using continuous-time methods, and (2) NARMAX identification methods applied to aeroelastic dynamics provide accurate discrete-time parameter estimates. Application of NARMAX identification to experimental pitch-plunge dynamics data gives a high percent fit for cross-validated data.

Secondary wastewater polishing with ultrafiltration membranes for unrestricted reuse: fouling and flushing modeling.

PubMed

Gillerman, Leonid; Bick, Amos; Buriakovsky, Nisan; Oron, Gideon

2006-11-01

The effects of operating parameters such astransmembrane pressure, retentate, and recirculation volumetric flow rates on the productivity of an ultrafiltration membrane were studied using field data and development of a management model. Correlation equations for predicting the volumetric permeate flow rates were derived from general membrane blocking laws and experimental data. The experimental data were obtained from a pilot study carried out in the Arad wastewater treatment system (a pilot plant operating in feed and bleed operation mode) located several kilometers west of the City of Arad, Israel. Correlation predictions were confirmed with the independent experimental results. The results enabled us to develop a mathematical expression accurately describing the decline in flux due to fouling.

Development of base pressure similarity parameters for application to space shuttle launch vehicle power-on aerodynamic testing

NASA Technical Reports Server (NTRS)

Sulyma, P. R.; Penny, M. M.

1978-01-01

A base pressure data correlation study was conducted to define exhaust plume similarity parameters for use in Space Shuttle power-on launch vehicle aerodynamic test programs. Data correlations were performed for single bodies having, respectively, single and triple nozzle configurations and for a triple body configuration with single nozzles on each of the outside bodies. Base pressure similarity parameters were found to differ for the single nozzle and triple nozzle configurations. However, the correlation parameter for each was found to be a strong function of the nozzle exit momentum. Results of the data base evaluation are presented indicating an assessment of all data points. Analytical/experimental data comparisons were made for nozzle calibrations and correction factors derived, where indicated for use in nozzle exit plane data calculations.

Revised Parameters for the AMOEBA Polarizable Atomic Multipole Water Model

PubMed Central

Pande, Vijay S.; Head-Gordon, Teresa; Ponder, Jay W.

2016-01-01

A set of improved parameters for the AMOEBA polarizable atomic multipole water model is developed. The protocol uses an automated procedure, ForceBalance, to adjust model parameters to enforce agreement with ab initio-derived results for water clusters and experimentally obtained data for a variety of liquid phase properties across a broad temperature range. The values reported here for the new AMOEBA14 water model represent a substantial improvement over the previous AMOEBA03 model. The new AMOEBA14 water model accurately predicts the temperature of maximum density and qualitatively matches the experimental density curve across temperatures ranging from 249 K to 373 K. Excellent agreement is observed for the AMOEBA14 model in comparison to a variety of experimental properties as a function of temperature, including the 2nd virial coefficient, enthalpy of vaporization, isothermal compressibility, thermal expansion coefficient and dielectric constant. The viscosity, self-diffusion constant and surface tension are also well reproduced. In comparison to high-level ab initio results for clusters of 2 to 20 water molecules, the AMOEBA14 model yields results similar to the AMOEBA03 and the direct polarization iAMOEBA models. With advances in computing power, calibration data, and optimization techniques, we recommend the use of the AMOEBA14 water model for future studies employing a polarizable water model. PMID:25683601

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.

Scaling relation for high-temperature biodiesel surrogate ignition delay times

DOE PAGES

Campbell, Matthew F.; Davidson, David F.; Hanson, Ronald K.

2015-10-11

High-temperature Arrhenius ignition delay time correlations are useful for revealing the underlying parameter dependencies of combustion models, for simplifying and optimizing combustion mechanisms for use in engine simulations, for scaling experimental data to new conditions for comparison purposes, and for guiding in experimental design. Here, we have developed a scaling relationship for Fatty Acid Methyl Ester (FAME) ignition time data taken at high temperatures in 4%O 2/Ar mixtures behind reflected shocks using an aerosol shock tube: τ ign [ms] = 2.24 x 10 -6 [ms] (P [atm]) -.41 (more » $$\\phi$$) 0.30(C n) -.61 x exp $$ \\left(\\frac{37.1 [kcal/mol]}{\\hat{R}_u [kcal / mol K] T [K]}\\right) $$ In addition, we have combined our ignition delay time data for methyl decanoate, methyl palmitate, methyl oleate, and methyl linoleate with other experimental results in the literature in order to derive fuel-specific oxygen-mole-fraction scaling parameters for these surrogates. In conclusion, in this article, we discuss the significance of the parameter values, compare our correlation to others found in the literature for different classes of fuels, and contrast the above expression’s performance with correlations obtained using leading FAME kinetic models in 4%O 2/Ar mixtures.« less

Experimental investigation on secondary combustion characteristics of airbreathing rockets

NASA Astrophysics Data System (ADS)

Mano, Takeshi; Eguchi, Akihiro; Shinohara, Suetsugu; Etou, Takao; Kaneko, Yutaka; Yamamoto, Youichi; Nakagawa, Ichirou

Empirical correlations of the secondary combustion efficiency of the airbreathing rocket were derived. From the results of a series of experiments employing a connected pipe facility, the combustion efficiency was related to dominant parameters. The feasibility of the performance prediction by one-dimensional analysis was also discussed. The analysis was found to be applicable to the flow processes in the secondary combustor, which include two-stream mixing and combustion.

The Prediction of Transducer Element Performance from In-Air Measurements.

DTIC Science & Technology

1982-01-19

33 13. Predicted and Measured Transducer Impedance . . . 35 14. Principle of Operation of Fotonic Sensor . . . . 40 15. Experimental Set-up for...inferred from tests of the assembled element, and cannot account for assembly problems such as misalignment and improper glue joints. Thus, the...the results neither predict nor account for the element variability found in actual practice. Our purpose, then, is to derive the lumped-parameter

Thorium binding by biochar fibres derived from Luffa Cylindrica after controlled surface oxidation

NASA Astrophysics Data System (ADS)

Liatsou, Ioanna; Christodoulou, Eleni; Paschalidis, Ioannis

2017-04-01

Controlled surface modification of biochar fibres derived from Luffa Cylindrica sponges has been carried out by nitric acid and the degree of oxidation could be controlled by changing the acid concentration or the reaction time. The extent of surface oxidation has been quantified by acid-base titration and FTIR-spectroscopy. Furthermore, thorium binding has been studied as a function of various parameters and the experimental results show that even under strong acidic conditions the relative sorption is above 70% and the sorption capacity of the biochar fibres for Th(IV) at pH 3 is qmax= 70 gṡkg-1.

Mechanical Analog Approach to Parameter Estimation of Lateral Spacecraft Fuel Slosh

NASA Technical Reports Server (NTRS)

Chatman, Yadira; Gangadharan, Sathya; Schlee, Keith; Sudermann, James; Walker, Charles; Ristow, James; Hubert, Carl

2007-01-01

The nutation (wobble) of a spinning spacecraft in the presence of energy dissipation is a well-known problem in dynamics and is of particular concern for space missions. Even with modern computing systems, CFD type simulations are not fast enough to allow for large scale Monte Carlo analyses of spacecraft and launch vehicle dynamic behavior with slosh included. Simplified mechanical analogs for the slosh are preferred during the initial stages of design to reduce computational time and effort to evaluate the Nutation Time Constant (NTC). Analytic determination of the slosh analog parameters has met with mixed success and is made even more difficult by the introduction of propellant management devices such as elastomeric diaphragms. By subjecting full-sized fuel tanks with actual flight fuel loads to motion similar to that experienced in flight and measuring the forces experienced by the tanks, these parameters can be determined experimentally. Currently, the identification of the model parameters is a laborious trial-and-error process in which the hand-derived equations of motion for the mechanical analog are evaluated and their results compared with the experimental results. Of particular interest is the effect of diaphragms and bladders on the slosh dynamics and how best to model these devices. An experimental set-up is designed and built to include a diaphragm in the simulated spacecraft fuel tank subjected to lateral slosh. This research paper focuses on the parameter estimation of a SimMechanics model of the simulated spacecraft propellant tank with and without diaphragms using lateral fuel slosh experiments. Automating the parameter identification process will save time and thus allow earlier identification of potential vehicle problems.

Breakthrough behavior of granular ferric hydroxide (GFH) fixed-bed adsorption filters: modeling and experimental approaches.

PubMed

Sperlich, Alexander; Werner, Arne; Genz, Arne; Amy, Gary; Worch, Eckhard; Jekel, Martin

2005-03-01

Breakthrough curves (BTC) for the adsorption of arsenate and salicylic acid onto granulated ferric hydroxide (GFH) in fixed-bed adsorbers were experimentally determined and modeled using the homogeneous surface diffusion model (HSDM). The input parameters for the HSDM, the Freundlich isotherm constants and mass transfer coefficients for film and surface diffusion, were experimentally determined. The BTC for salicylic acid revealed a shape typical for trace organic compound adsorption onto activated carbon, and model results agreed well with the experimental curves. Unlike salicylic acid, arsenate BTCs showed a non-ideal shape with a leveling off at c/c0 approximately 0.6. Model results based on the experimentally derived parameters over-predicted the point of arsenic breakthrough for all simulated curves, lab-scale or full-scale, and were unable to catch the shape of the curve. The use of a much lower surface diffusion coefficient D(S) for modeling led to an improved fit of the later stages of the BTC shape, pointing on a time-dependent D(S). The mechanism for this time dependence is still unknown. Surface precipitation was discussed as one possible removal mechanism for arsenate besides pure adsorption interfering the determination of Freundlich constants and D(S). Rapid small-scale column tests (RSSCT) proved to be a powerful experimental alternative to the modeling procedure for arsenic.

Acoustic properties of reticulated plastic foams

NASA Astrophysics Data System (ADS)

Cummings, A.; Beadle, S. P.

1994-08-01

Some general aspects of sound propagation in rigid porous media are discussed, particularly with reference to the use of a single - dimensionless - frequency parameter and the role of this, in the light of the possibility of varying gas properties, is examined. Steady flow resistance coefficients of porous media are also considered, and simple scaling relationships between these coefficients and `system parameters' are derived. The results of a series of measurements of the bulk acoustic properties of 12 geometrically similar, fully reticulated, polyurethane foams are presented, and empirical curve-fitting coefficients are found; the curve-fitting formulae are valid within the experimental range of values of the frequency parameter. Comparison is made between the measured data and an alternative, fairly recently published, semi-empirical set of formulae. Measurements of the steady flow-resistive coefficients are also given and both the acoustical and flow-resistive data are shown to be consistent with theoretical ideas. The acoustical and flow-resistive data should be of use in predicting the acoustic bulk properties of open-celled foams of types similar to those used in the experimental tests.

Progress in Validation of Wind-US for Ramjet/Scramjet Combustion

NASA Technical Reports Server (NTRS)

Engblom, William A.; Frate, Franco C.; Nelson, Chris C.

2005-01-01

Validation of the Wind-US flow solver against two sets of experimental data involving high-speed combustion is attempted. First, the well-known Burrows- Kurkov supersonic hydrogen-air combustion test case is simulated, and the sensitively of ignition location and combustion performance to key parameters is explored. Second, a numerical model is developed for simulation of an X-43B candidate, full-scale, JP-7-fueled, internal flowpath operating in ramjet mode. Numerical results using an ethylene-air chemical kinetics model are directly compared against previously existing pressure-distribution data along the entire flowpath, obtained in direct-connect testing conducted at NASA Langley Research Center. Comparison to derived quantities such as burn efficiency and thermal throat location are also made. Reasonable to excellent agreement with experimental data is demonstrated for key parameters in both simulation efforts. Additional Wind-US feature needed to improve simulation efforts are described herein, including maintaining stagnation conditions at inflow boundaries for multi-species flow. An open issue regarding the sensitivity of isolator unstart to key model parameters is briefly discussed.

Experimental determination of the correlation properties of plasma turbulence using 2D BES systems

NASA Astrophysics Data System (ADS)

Fox, M. F. J.; Field, A. R.; van Wyk, F.; Ghim, Y.-c.; Schekochihin, A. A.; the MAST Team

2017-04-01

A procedure is presented to map from the spatial correlation parameters of a turbulent density field (the radial and binormal correlation lengths and wavenumbers, and the fluctuation amplitude) to correlation parameters that would be measured by a beam emission spectroscopy (BES) diagnostic. The inverse mapping is also derived, which results in resolution criteria for recovering correct correlation parameters, depending on the spatial response of the instrument quantified in terms of point-spread functions (PSFs). Thus, a procedure is presented that allows for a systematic comparison between theoretical predictions and experimental observations. This procedure is illustrated using the Mega-Ampere Spherical Tokamak BES system and the validity of the underlying assumptions is tested on fluctuating density fields generated by direct numerical simulations using the gyrokinetic code GS2. The measurement of the correlation time, by means of the cross-correlation time-delay method, is also investigated and is shown to be sensitive to the fluctuating radial component of velocity, as well as to small variations in the spatial properties of the PSFs.

Intelligent tuning method of PID parameters based on iterative learning control for atomic force microscopy.

PubMed

Liu, Hui; Li, Yingzi; Zhang, Yingxu; Chen, Yifu; Song, Zihang; Wang, Zhenyu; Zhang, Suoxin; Qian, Jianqiang

2018-01-01

Proportional-integral-derivative (PID) parameters play a vital role in the imaging process of an atomic force microscope (AFM). Traditional parameter tuning methods require a lot of manpower and it is difficult to set PID parameters in unattended working environments. In this manuscript, an intelligent tuning method of PID parameters based on iterative learning control is proposed to self-adjust PID parameters of the AFM according to the sample topography. This method gets enough information about the output signals of PID controller and tracking error, which will be used to calculate the proper PID parameters, by repeated line scanning until convergence before normal scanning to learn the topography. Subsequently, the appropriate PID parameters are obtained by fitting method and then applied to the normal scanning process. The feasibility of the method is demonstrated by the convergence analysis. Simulations and experimental results indicate that the proposed method can intelligently tune PID parameters of the AFM for imaging different topographies and thus achieve good tracking performance. Copyright © 2017 Elsevier Ltd. All rights reserved.

Motional timescale predictions by molecular dynamics simulations: case study using proline and hydroxyproline sidechain dynamics.

PubMed

Aliev, Abil E; Kulke, Martin; Khaneja, Harmeet S; Chudasama, Vijay; Sheppard, Tom D; Lanigan, Rachel M

2014-02-01

We propose a new approach for force field optimizations which aims at reproducing dynamics characteristics using biomolecular MD simulations, in addition to improved prediction of motionally averaged structural properties available from experiment. As the source of experimental data for dynamics fittings, we use (13) C NMR spin-lattice relaxation times T1 of backbone and sidechain carbons, which allow to determine correlation times of both overall molecular and intramolecular motions. For structural fittings, we use motionally averaged experimental values of NMR J couplings. The proline residue and its derivative 4-hydroxyproline with relatively simple cyclic structure and sidechain dynamics were chosen for the assessment of the new approach in this work. Initially, grid search and simplexed MD simulations identified large number of parameter sets which fit equally well experimental J couplings. Using the Arrhenius-type relationship between the force constant and the correlation time, the available MD data for a series of parameter sets were analyzed to predict the value of the force constant that best reproduces experimental timescale of the sidechain dynamics. Verification of the new force-field (termed as AMBER99SB-ILDNP) against NMR J couplings and correlation times showed consistent and significant improvements compared to the original force field in reproducing both structural and dynamics properties. The results suggest that matching experimental timescales of motions together with motionally averaged characteristics is the valid approach for force field parameter optimization. Such a comprehensive approach is not restricted to cyclic residues and can be extended to other amino acid residues, as well as to the backbone. Copyright © 2013 Wiley Periodicals, Inc.

Three-Dimensional Numerical Simulation on Triaxial Failure Mechanical Behavior of Rock-Like Specimen Containing Two Unparallel Fissures

NASA Astrophysics Data System (ADS)

Huang, Yan-Hua; Yang, Sheng-Qi; Zhao, Jian

2016-12-01

A three-dimensional particle flow code (PFC3D) was used for a systematic numerical simulation of the strength failure and cracking behavior of rock-like material specimens containing two unparallel fissures under conventional triaxial compression. The micro-parameters of the parallel bond model were first calibrated using the laboratory results of intact specimens and then validated from the experimental results of pre-fissured specimens under triaxial compression. Numerically simulated stress-strain curves, strength and deformation parameters and macro-failure modes of pre-fissured specimens were all in good agreement with the experimental results. The relationship between stress and the micro-crack numbers was summarized. Crack initiation, propagation and coalescence process of pre-fissured specimens were analyzed in detail. Finally, horizontal and vertical cross sections of numerical specimens were derived from PFC3D. A detailed analysis to reveal the internal damage behavior of rock under triaxial compression was carried out. The experimental and simulated results are expected to improve the understanding of the strength failure and cracking behavior of fractured rock under triaxial compression.

Identifying microturbulence regimes in a TCV discharge making use of physical constraints on particle and heat fluxes

DOE PAGES

Mariani, Alberto; Brunner, S.; Dominski, J.; ...

2018-01-17

Reducing the uncertainty on physical input parameters derived from experimental measurements is essential towards improving the reliability of gyrokinetic turbulence simulations. This can be achieved by introducing physical constraints. Amongst them, the zero particle flux condition is considered here. A first attempt is also made to match as well the experimental ion/electron heat flux ratio. This procedure is applied to the analysis of a particular Tokamak à Configuration Variable discharge. A detailed reconstruction of the zero particle flux hyper-surface in the multi-dimensional physical parameter space at fixed time of the discharge is presented, including the effect of carbon as themore » main impurity. Both collisionless and collisional regimes are considered. Hyper-surface points within the experimental error bars are found. In conclusion, the analysis is done performing gyrokinetic simulations with the local version of the GENE code, computing the fluxes with a Quasi-Linear (QL) model and validating the QL results with non-linear simulations in a subset of cases.« less

Identifying microturbulence regimes in a TCV discharge making use of physical constraints on particle and heat fluxes

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

Mariani, Alberto; Brunner, S.; Dominski, J.

Reducing the uncertainty on physical input parameters derived from experimental measurements is essential towards improving the reliability of gyrokinetic turbulence simulations. This can be achieved by introducing physical constraints. Amongst them, the zero particle flux condition is considered here. A first attempt is also made to match as well the experimental ion/electron heat flux ratio. This procedure is applied to the analysis of a particular Tokamak à Configuration Variable discharge. A detailed reconstruction of the zero particle flux hyper-surface in the multi-dimensional physical parameter space at fixed time of the discharge is presented, including the effect of carbon as themore » main impurity. Both collisionless and collisional regimes are considered. Hyper-surface points within the experimental error bars are found. In conclusion, the analysis is done performing gyrokinetic simulations with the local version of the GENE code, computing the fluxes with a Quasi-Linear (QL) model and validating the QL results with non-linear simulations in a subset of cases.« less

Turbulent flow in a 180 deg bend: Modeling and computations

NASA Technical Reports Server (NTRS)

Kaul, Upender K.

1989-01-01

A low Reynolds number k-epsilon turbulence model was presented which yields accurate predictions of the kinetic energy near the wall. The model is validated with the experimental channel flow data of Kreplin and Eckelmann. The predictions are also compared with earlier results from direct simulation of turbulent channel flow. The model is especially useful for internal flows where the inflow boundary condition of epsilon is not easily prescribed. The model partly derives from some observations based on earlier direct simulation results of near-wall turbulence. The low Reynolds number turbulence model together with an existing curvature correction appropriate to spinning cylinder flows was used to simulate the flow in a U-bend with the same radius of curvature as the Space Shuttle Main Engine (SSME) Turn-Around Duct (TAD). The present computations indicate a space varying curvature correction parameter as opposed to a constant parameter as used in the spinning cylinder flows. Comparison with limited available experimental data is made. The comparison is favorable, but detailed experimental data is needed to further improve the curvature model.

SS-mPMG and SS-GA: tools for finding pathways and dynamic simulation of metabolic networks.

PubMed

Katsuragi, Tetsuo; Ono, Naoaki; Yasumoto, Keiichi; Altaf-Ul-Amin, Md; Hirai, Masami Y; Sriyudthsak, Kansuporn; Sawada, Yuji; Yamashita, Yui; Chiba, Yukako; Onouchi, Hitoshi; Fujiwara, Toru; Naito, Satoshi; Shiraishi, Fumihide; Kanaya, Shigehiko

2013-05-01

Metabolomics analysis tools can provide quantitative information on the concentration of metabolites in an organism. In this paper, we propose the minimum pathway model generator tool for simulating the dynamics of metabolite concentrations (SS-mPMG) and a tool for parameter estimation by genetic algorithm (SS-GA). SS-mPMG can extract a subsystem of the metabolic network from the genome-scale pathway maps to reduce the complexity of the simulation model and automatically construct a dynamic simulator to evaluate the experimentally observed behavior of metabolites. Using this tool, we show that stochastic simulation can reproduce experimentally observed dynamics of amino acid biosynthesis in Arabidopsis thaliana. In this simulation, SS-mPMG extracts the metabolic network subsystem from published databases. The parameters needed for the simulation are determined using a genetic algorithm to fit the simulation results to the experimental data. We expect that SS-mPMG and SS-GA will help researchers to create relevant metabolic networks and carry out simulations of metabolic reactions derived from metabolomics data.

Water adsorption constrained Frenkel-Halsey-Hill adsorption activation theory: Montmorillonite and illite

NASA Astrophysics Data System (ADS)

Hatch, Courtney D.; Greenaway, Ann L.; Christie, Matthew J.; Baltrusaitis, Jonas

2014-04-01

Fresh mineral aerosol has recently been found to be effective cloud condensation nuclei (CCN) and contribute to the number of cloud droplets in the atmosphere due to the effect of water adsorption on CCN activation. The work described here uses experimental water adsorption measurements on Na-montmorillonite and illite clay to determine empirical adsorption parameters that can be used in a recently derived theoretical framework (Frenkel-Halsey-Hill Activation Theory, FHH-AT) that accounts for the effect of water adsorption on CCN activation. Upon fitting the Frenkel-Halsey-Hill (FHH) adsorption model to water adsorption measurements, we find FHH adsorption parameters, AFHH and BFHH, to be 98 ± 22 and 1.79 ± 0.11 for montmorillonite and 75 ± 17 and 1.77 ± 0.11 for illite, respectively. The AFHH and BFHH values obtained from water adsorption measurements differ from values reported previously determined by applying FHH-AT to CCN activation measurements. Differences in FHH adsorption parameters were attributed to different methods used to obtain them and the hydratable nature of the clays. FHH adsorption parameters determined from water adsorption measurements were then used to calculate the critical super-saturation (sc) for CCN activation using FHH-AT. The relationship between sc and the dry particle diameter (Ddry) gave CCN activation curve exponents (xFHH) of -0.61 and -0.64 for montmorillonite and illite, respectively. The xFHH values were slightly lower than reported previously for mineral aerosol. The lower exponent suggests that the CCN activity of hydratable clays is less sensitive to changes in Ddry and the hygroscopicity parameter exhibits a broader variability with Ddry compared to more soluble aerosols. Despite the differences in AFHH, BFHH and xFHH, the FHH-AT derived CCN activities of montmorillonite and illite are quite similar to each other and in excellent agreement with experimental CCN measurements resulting from wet-generated clay aerosol. This study illustrates that FHH-AT using adsorption parameters constrained by water adsorption is a simple, valid method for predicting CCN activation of fresh clay minerals and provides parameters that can be used in atmospheric models to study the effect of mineral dust aerosol on cloud formation and climate.

PolyWaTT: A polynomial water travel time estimator based on Derivative Dynamic Time Warping and Perceptually Important Points

NASA Astrophysics Data System (ADS)

Claure, Yuri Navarro; Matsubara, Edson Takashi; Padovani, Carlos; Prati, Ronaldo Cristiano

2018-03-01

Traditional methods for estimating timing parameters in hydrological science require a rigorous study of the relations of flow resistance, slope, flow regime, watershed size, water velocity, and other local variables. These studies are mostly based on empirical observations, where the timing parameter is estimated using empirically derived formulas. The application of these studies to other locations is not always direct. The locations in which equations are used should have comparable characteristics to the locations from which such equations have been derived. To overcome this barrier, in this work, we developed a data-driven approach to estimate timing parameters such as travel time. Our proposal estimates timing parameters using historical data of the location without the need of adapting or using empirical formulas from other locations. The proposal only uses one variable measured at two different locations on the same river (for instance, two river-level measurements, one upstream and the other downstream on the same river). The recorded data from each location generates two time series. Our method aligns these two time series using derivative dynamic time warping (DDTW) and perceptually important points (PIP). Using data from timing parameters, a polynomial function generalizes the data by inducing a polynomial water travel time estimator, called PolyWaTT. To evaluate the potential of our proposal, we applied PolyWaTT to three different watersheds: a floodplain ecosystem located in the part of Brazil known as Pantanal, the world's largest tropical wetland area; and the Missouri River and the Pearl River, in United States of America. We compared our proposal with empirical formulas and a data-driven state-of-the-art method. The experimental results demonstrate that PolyWaTT showed a lower mean absolute error than all other methods tested in this study, and for longer distances the mean absolute error achieved by PolyWaTT is three times smaller than empirical formulas.

Dimensional analysis of detrimental ozone generation by positive wire-to-plate corona discharge in air

NASA Astrophysics Data System (ADS)

Bo, Z.; Chen, J. H.

2010-02-01

The dimensional analysis technique is used to formulate a correlation between ozone generation rate and various parameters that are important in the design and operation of positive wire-to-plate corona discharges in indoor air. The dimensionless relation is determined by linear regression analysis based on the results from 36 laboratory-scale experiments. The derived equation is validated by experimental data and a numerical model published in the literature. Applications of such derived equation are illustrated through an example selection of the appropriate set of operating conditions in the design/operation of a photocopier to follow the federal regulations of ozone emission. Finally, a new current-voltage characteristic equation is proposed for positive wire-to-plate corona discharges based on the derived dimensionless equation.

Convergence of fractional adaptive systems using gradient approach.

PubMed

Gallegos, Javier A; Duarte-Mermoud, Manuel A

2017-07-01

Conditions for boundedness and convergence of the output error and the parameter error for various Caputo's fractional order adaptive schemes based on the steepest descent method are derived in this paper. To this aim, the concept of sufficiently exciting signals is introduced, characterized and related to the concept of persistently exciting signals used in the integer order case. An application is designed in adaptive indirect control of integer order systems using fractional equations to adjust parameters. This application is illustrated for a pole placement adaptive problem. Advantages of using fractional adjustment in control adaptive schemes are experimentally obtained. Copyright © 2017 ISA. Published by Elsevier Ltd. All rights reserved.

The alpha dynamo parameter and measurability of helicities in magnetohydrodynamic turbulence

NASA Technical Reports Server (NTRS)

Matthaeus, W. H.; Goldstein, M. L.; Lantz, S. R.

1986-01-01

Alpha, an important parameter in dynamo theory, is shown to be proportional to either the kinetic, current, magnetic, or velocity helicities of the fluctuating magnetic field and fluctuating velocity field. The particular helicity to which alpha is proportional depends on the assumptions used in deriving the first-order smoothed equations that describe the alpha effect. In two cases, viz., when alpha is proportional to either the magnetic helicity or velocity helicity, alpha can be determined experimentally from two-point measurements of the fluctuating fields in incompressible, homogeneous turbulence with arbitrary rotational symmetry. For the other two possibilities, alpha can be determined if the turbulence is isotropic.

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.

Analysis and experimental kinematics of a skid-steering wheeled robot based on a laser scanner sensor.

PubMed

Wang, Tianmiao; Wu, Yao; Liang, Jianhong; Han, Chenhao; Chen, Jiao; Zhao, Qiteng

2015-04-24

Skid-steering mobile robots are widely used because of their simple mechanism and robustness. However, due to the complex wheel-ground interactions and the kinematic constraints, it is a challenge to understand the kinematics and dynamics of such a robotic platform. In this paper, we develop an analysis and experimental kinematic scheme for a skid-steering wheeled vehicle based-on a laser scanner sensor. The kinematics model is established based on the boundedness of the instantaneous centers of rotation (ICR) of treads on the 2D motion plane. The kinematic parameters (the ICR coefficient , the path curvature variable and robot speed ), including the effect of vehicle dynamics, are introduced to describe the kinematics model. Then, an exact but costly dynamic model is used and the simulation of this model's stationary response for the vehicle shows a qualitative relationship for the specified parameters and . Moreover, the parameters of the kinematic model are determined based-on a laser scanner localization experimental analysis method with a skid-steering robotic platform, Pioneer P3-AT. The relationship between the ICR coefficient and two physical factors is studied, i.e., the radius of the path curvature and the robot speed . An empirical function-based relationship between the ICR coefficient of the robot and the path parameters is derived. To validate the obtained results, it is empirically demonstrated that the proposed kinematics model significantly improves the dead-reckoning performance of this skid-steering robot.

Vertical spatial coherence model for a transient signal forward-scattered from the sea surface

USGS Publications Warehouse

Yoerger, E.J.; McDaniel, S.T.

1996-01-01

The treatment of acoustic energy forward scattered from the sea surface, which is modeled as a random communications scatter channel, is the basis for developing an expression for the time-dependent coherence function across a vertical receiving array. The derivation of this model uses linear filter theory applied to the Fresnel-corrected Kirchhoff approximation in obtaining an equation for the covariance function for the forward-scattered problem. The resulting formulation is used to study the dependence of the covariance on experimental and environmental factors. The modeled coherence functions are then formed for various geometrical and environmental parameters and compared to experimental data.

Wire rope tension control of hoisting systems using a robust nonlinear adaptive backstepping control scheme.

PubMed

Zhu, Zhen-Cai; Li, Xiang; Shen, Gang; Zhu, Wei-Dong

2018-01-01

This paper concerns wire rope tension control of a double-rope winding hoisting system (DRWHS), which consists of a hoisting system employed to realize a transportation function and an electro-hydraulic servo system utilized to adjust wire rope tensions. A dynamic model of the DRWHS is developed in which parameter uncertainties and external disturbances are considered. A comparison between simulation results using the dynamic model and experimental results using a double-rope winding hoisting experimental system is given in order to demonstrate accuracy of the dynamic model. In order to improve the wire rope tension coordination control performance of the DRWHS, a robust nonlinear adaptive backstepping controller (RNABC) combined with a nonlinear disturbance observer (NDO) is proposed. Main features of the proposed combined controller are: (1) using the RNABC to adjust wire rope tensions with consideration of parameter uncertainties, whose parameters are designed online by adaptive laws derived from Lyapunov stability theory to guarantee the control performance and stability of the closed-loop system; and (2) introducing the NDO to deal with uncertain external disturbances. In order to demonstrate feasibility and effectiveness of the proposed controller, experimental studies have been conducted on the DRWHS controlled by an xPC rapid prototyping system. Experimental results verify that the proposed controller exhibits excellent performance on wire rope tension coordination control compared with a conventional proportional-integral (PI) controller and adaptive backstepping controller. Copyright © 2017 ISA. All rights reserved.

Maximum likelihood estimation of protein kinetic parameters under weak assumptions from unfolding force spectroscopy experiments

NASA Astrophysics Data System (ADS)

Aioanei, Daniel; Samorì, Bruno; Brucale, Marco

2009-12-01

Single molecule force spectroscopy (SMFS) is extensively used to characterize the mechanical unfolding behavior of individual protein domains under applied force by pulling chimeric polyproteins consisting of identical tandem repeats. Constant velocity unfolding SMFS data can be employed to reconstruct the protein unfolding energy landscape and kinetics. The methods applied so far require the specification of a single stretching force increase function, either theoretically derived or experimentally inferred, which must then be assumed to accurately describe the entirety of the experimental data. The very existence of a suitable optimal force model, even in the context of a single experimental data set, is still questioned. Herein, we propose a maximum likelihood (ML) framework for the estimation of protein kinetic parameters which can accommodate all the established theoretical force increase models. Our framework does not presuppose the existence of a single force characteristic function. Rather, it can be used with a heterogeneous set of functions, each describing the protein behavior in the stretching time range leading to one rupture event. We propose a simple way of constructing such a set of functions via piecewise linear approximation of the SMFS force vs time data and we prove the suitability of the approach both with synthetic data and experimentally. Additionally, when the spontaneous unfolding rate is the only unknown parameter, we find a correction factor that eliminates the bias of the ML estimator while also reducing its variance. Finally, we investigate which of several time-constrained experiment designs leads to better estimators.

Ikaros-Notch axis in host hematopoietic cells regulates experimental graft-versus-host disease

PubMed Central

Toubai, Tomomi; Sun, Yaping; Tawara, Isao; Friedman, Ann; Liu, Chen; Evers, Rebecca; Nieves, Evelyn; Malter, Chelsea; Chockley, Peter; Maillard, Ivan; Winandy, Susan

2011-01-01

Host hematopoietically derived APCs play a vital role in the initiation of GVH responses. However, the APC autonomous molecular mechanisms that are critical for the induction of GVHD are not known. We report here that the Ikaros-Notch axis in host hematopoietically derived APCs regulates the severity of acute GVHD across multiple clinically relevant murine models of experimental bone marrow transplantation. In the present study, Ikaros deficiency (Ik−/−) limited to host hematopoietically derived APCs enhanced donor T-cell expansion and intensified acute GVHD, as determined by survival and other GVHD-specific parameters. The Ik−/− conventional CD8+ and CD8−CD11c+ dendritic cells (DCs), the most potent APCs, showed no increase in the expression of activation markers or in response to TLR stimulation compared with wild-type controls. However, Ik−/− DCs demonstrated an enhanced stimulation of allogeneic T cells. Deficiency of Ikaros in the conventional CD8+ and CD8−CD11c+ DCs was associated with an increase in Notch signaling, the blockade of which mitigated the enhanced in vitro and in vivo allostimulatory capacity. Therefore, the Ikaros-Notch axis is a novel pathway that modulates DC biology in general, and targeting this pathway in host hematopoietically derived APCs may reduce GVHD. PMID:21471527

Retrieving high-resolution surface solar radiation with cloud parameters derived by combining MODIS and MTSAT data

NASA Astrophysics Data System (ADS)

Tang, Wenjun; Qin, Jun; Yang, Kun; Liu, Shaomin; Lu, Ning; Niu, Xiaolei

2016-03-01

Cloud parameters (cloud mask, effective particle radius, and liquid/ice water path) are the important inputs in estimating surface solar radiation (SSR). These parameters can be derived from MODIS with high accuracy, but their temporal resolution is too low to obtain high-temporal-resolution SSR retrievals. In order to obtain hourly cloud parameters, an artificial neural network (ANN) is applied in this study to directly construct a functional relationship between MODIS cloud products and Multifunctional Transport Satellite (MTSAT) geostationary satellite signals. In addition, an efficient parameterization model for SSR retrieval is introduced and, when driven with MODIS atmospheric and land products, its root mean square error (RMSE) is about 100 W m-2 for 44 Baseline Surface Radiation Network (BSRN) stations. Once the estimated cloud parameters and other information (such as aerosol, precipitable water, ozone) are input to the model, we can derive SSR at high spatiotemporal resolution. The retrieved SSR is first evaluated against hourly radiation data at three experimental stations in the Haihe River basin of China. The mean bias error (MBE) and RMSE in hourly SSR estimate are 12.0 W m-2 (or 3.5 %) and 98.5 W m-2 (or 28.9 %), respectively. The retrieved SSR is also evaluated against daily radiation data at 90 China Meteorological Administration (CMA) stations. The MBEs are 9.8 W m-2 (or 5.4 %); the RMSEs in daily and monthly mean SSR estimates are 34.2 W m-2 (or 19.1 %) and 22.1 W m-2 (or 12.3 %), respectively. The accuracy is comparable to or even higher than two other radiation products (GLASS and ISCCP-FD), and the present method is more computationally efficient and can produce hourly SSR data at a spatial resolution of 5 km.

Retrieving high-resolution surface solar radiation with cloud parameters derived by combining MODIS and MTSAT data

NASA Astrophysics Data System (ADS)

Tang, W.; Qin, J.; Yang, K.; Liu, S.; Lu, N.; Niu, X.

2015-12-01

Cloud parameters (cloud mask, effective particle radius and liquid/ice water path) are the important inputs in determining surface solar radiation (SSR). These parameters can be derived from MODIS with high accuracy but their temporal resolution is too low to obtain high temporal resolution SSR retrievals. In order to obtain hourly cloud parameters, the Artificial Neural Network (ANN) is applied in this study to directly construct a functional relationship between MODIS cloud products and Multi-functional Transport Satellite (MTSAT) geostationary satellite signals. Meanwhile, an efficient parameterization model for SSR retrieval is introduced and, when driven with MODIS atmospheric and land products, its root mean square error (RMSE) is about 100 W m-2 for 44 Baseline Surface Radiation Network (BSRN) stations. Once the estimated cloud parameters and other information (such as aerosol, precipitable water, ozone and so on) are input to the model, we can derive SSR at high spatio-temporal resolution. The retrieved SSR is first evaluated against hourly radiation data at three experimental stations in the Haihe River Basin of China. The mean bias error (MBE) and RMSE in hourly SSR estimate are 12.0 W m-2 (or 3.5 %) and 98.5 W m-2 (or 28.9 %), respectively. The retrieved SSR is also evaluated against daily radiation data at 90 China Meteorological Administration (CMA) stations. The MBEs are 9.8 W m-2 (5.4 %); the RMSEs in daily and monthly-mean SSR estimates are 34.2 W m-2 (19.1 %) and 22.1 W m-2 (12.3 %), respectively. The accuracy is comparable or even higher than other two radiation products (GLASS and ISCCP-FD), and the present method is more computationally efficient and can produce hourly SSR data at a spatial resolution of 5 km.

Spectral absorption of marine stratocumulus clouds derived from in situ cloud radiation measurements

NASA Technical Reports Server (NTRS)

King, Michael D.; Radke, Lawrence F.; Hobbs, Peter V.

1990-01-01

A multiwavelength scanning radiometer was used to measure the angular distribution of scattered radiation deep within a cloud layer at discrete wavelengths between 0.5 and 2.3 microns. The relative angular distribution of the intensity field at each wavelength is used to determine the similarity parameter, and hence single scattering albedo, of the cloud at that wavelength using the diffusion domain method. In addition to the spectral similarity parameter, the analysis provides a good estimate of the optical thickness of the cloud beneath the aircraft. In addition to the radiation measurements, microphysical and thermodynamic measurements were obtained from which the expected similarity parameter spectrum was calculated using accepted values of the refractive index of liquid water and the transmission function of water vapor. An analysis is presented for the results obtained for a 50 km section of clean marine stratocumulus clouds on 10 July 1987. These observations were obtained off the coast of California from the University of Washington Convair C-131A aircraft as part of the First ISCCP Regional Experiment (FIRE). A comparison of the experimentally-derived similarity parameter spectrum with that expected theoretically from the cloud droplet size distribution measured simultaneously from the aircraft is presented. The measurements and theory are in very close agreement for this case of clean maritime clouds.

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.

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

Hexagonal boron nitride and water interaction parameters

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

Wu, Yanbin; Aluru, Narayana R., E-mail: aluru@illinois.edu; Wagner, Lucas K.

2016-04-28

The study of hexagonal boron nitride (hBN) in microfluidic and nanofluidic applications at the atomic level requires accurate force field parameters to describe the water-hBN interaction. In this work, we begin with benchmark quality first principles quantum Monte Carlo calculations on the interaction energy between water and hBN, which are used to validate random phase approximation (RPA) calculations. We then proceed with RPA to derive force field parameters, which are used to simulate water contact angle on bulk hBN, attaining a value within the experimental uncertainties. This paper demonstrates that end-to-end multiscale modeling, starting at detailed many-body quantum mechanics andmore » ending with macroscopic properties, with the approximations controlled along the way, is feasible for these systems.« less

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.

Radiative transfer in falling snow: A two-stream approximation

NASA Astrophysics Data System (ADS)

Koh, Gary

1989-04-01

Light transmission measurements through falling snow have produced results unexplainable by single scattering arguments. A two-stream approximation to radiative transfer is used to derive an analytical expression that describes the effects of multiple scattering as a function of the snow optical depth and the snow asymmetry parameter. The approximate solution is simple and it may be as accurate as the exact solution for describing the transmission measurements within the limits of experimental uncertainties.

Development of a quantum mechanics-based free-energy perturbation method: use in the calculation of relative solvation free energies.

PubMed

Reddy, M Rami; Singh, U C; Erion, Mark D

2004-05-26

Free-energy perturbation (FEP) is considered the most accurate computational method for calculating relative solvation and binding free-energy differences. Despite some success in applying FEP methods to both drug design and lead optimization, FEP calculations are rarely used in the pharmaceutical industry. One factor limiting the use of FEP is its low throughput, which is attributed in part to the dependence of conventional methods on the user's ability to develop accurate molecular mechanics (MM) force field parameters for individual drug candidates and the time required to complete the process. In an attempt to find an FEP method that could eventually be automated, we developed a method that uses quantum mechanics (QM) for treating the solute, MM for treating the solute surroundings, and the FEP method for computing free-energy differences. The thread technique was used in all transformations and proved to be essential for the successful completion of the calculations. Relative solvation free energies for 10 structurally diverse molecular pairs were calculated, and the results were in close agreement with both the calculated results generated by conventional FEP methods and the experimentally derived values. While considerably more CPU demanding than conventional FEP methods, this method (QM/MM-based FEP) alleviates the need for development of molecule-specific MM force field parameters and therefore may enable future automation of FEP-based calculations. Moreover, calculation accuracy should be improved over conventional methods, especially for calculations reliant on MM parameters derived in the absence of experimental data.

Effect of smoothing on robust chaos.

PubMed

Deshpande, Amogh; Chen, Qingfei; Wang, Yan; Lai, Ying-Cheng; Do, Younghae

2010-08-01

In piecewise-smooth dynamical systems, situations can arise where the asymptotic attractors of the system in an open parameter interval are all chaotic (e.g., no periodic windows). This is the phenomenon of robust chaos. Previous works have established that robust chaos can occur through the mechanism of border-collision bifurcation, where border is the phase-space region where discontinuities in the derivatives of the dynamical equations occur. We investigate the effect of smoothing on robust chaos and find that periodic windows can arise when a small amount of smoothness is present. We introduce a parameter of smoothing and find that the measure of the periodic windows in the parameter space scales linearly with the parameter, regardless of the details of the smoothing function. Numerical support and a heuristic theory are provided to establish the scaling relation. Experimental evidence of periodic windows in a supposedly piecewise linear dynamical system, which has been implemented as an electronic circuit, is also provided.

Model Construction and Analysis of Respiration in Halobacterium salinarum.

PubMed

Talaue, Cherryl O; del Rosario, Ricardo C H; Pfeiffer, Friedhelm; Mendoza, Eduardo R; Oesterhelt, Dieter

2016-01-01

The archaeon Halobacterium salinarum can produce energy using three different processes, namely photosynthesis, oxidative phosphorylation and fermentation of arginine, and is thus a model organism in bioenergetics. Compared to its bacteriorhodopsin-driven photosynthesis, less attention has been devoted to modeling its respiratory pathway. We created a system of ordinary differential equations that models its oxidative phosphorylation. The model consists of the electron transport chain, the ATP synthase, the potassium uniport and the sodium-proton antiport. By fitting the model parameters to experimental data, we show that the model can explain data on proton motive force generation, ATP production, and the charge balancing of ions between the sodium-proton antiporter and the potassium uniport. We performed sensitivity analysis of the model parameters to determine how the model will respond to perturbations in parameter values. The model and the parameters we derived provide a resource that can be used for analytical studies of the bioenergetics of H. salinarum.

The combined theoretical and experimental approach to arrive at optimum parameters in friction stir welding

NASA Astrophysics Data System (ADS)

Jagadeesha, C. B.

2017-12-01

Even though friction stir welding was invented long back (1991) by TWI England, till now there has no method or procedure or approach developed, which helps to obtain quickly optimum or exact parameters yielding good or sound weld. An approach has developed in which an equation has been derived, by which approximate rpm can be obtained and by setting range of rpm ±100 or 50 rpm over approximate rpm and by setting welding speed equal to 60 mm/min or 50 mm/min one can conduct FSW experiment to reach optimum parameters; one can reach quickly to optimum parameters, i.e. desired rpm, and welding speed, which yield sound weld by the approach. This approach can be effectively used to obtain sound welds for all similar and dissimilar combinations of materials such as Steel, Al, Mg, Ti, etc.

Aspects of metallic low-temperature transport in Mott-insulator/band-insulator superlattices: Optical conductivity and thermoelectricity

NASA Astrophysics Data System (ADS)

Rüegg, Andreas; Pilgram, Sebastian; Sigrist, Manfred

2008-06-01

We investigate the low-temperature electrical and thermal transport properties in atomically precise metallic heterostructures involving strongly correlated electron systems. The model of the Mott-insulator/band-insulator superlattice was discussed in the framework of the slave-boson mean-field approximation and transport quantities were derived by use of the Boltzmann transport equation in the relaxation-time approximation. The results for the optical conductivity are in good agreement with recently published experimental data on (LaTiO3)N/(SrTiO3)M superlattices and allow us to estimate the values of key parameters of the model. Furthermore, predictions for the thermoelectric response were made and the dependence of the Seebeck coefficient on model parameters was studied in detail. The width of the Mott-insulating material was identified as the most relevant parameter, in particular, this parameter provides a way to optimize the thermoelectric power factor at low temperatures.

CW-cavity ring down spectroscopy of the ozone molecule in the 6220-6400 cm -1 region

NASA Astrophysics Data System (ADS)

Barbe, A.; De Backer-Barilly, M.-R.; Tyuterev, Vl. G.; Kassi, S.; Campargue, A.

2007-11-01

The absorption spectrum of ozone, 16O 3, has been recorded in the 6220-6400 cm -1 region by high sensitivity CW-cavity ring down spectroscopy ( αmin ˜ 3 × 10 -10 cm -1). 1836 rovibrational transitions have been assigned to the 2 ν2 + 5 ν3, 5 ν1 + ν3 and 2 ν1 + 2 ν2 + 3 ν3 A-type bands centred at 6305, 6355 and 6387 cm -1, respectively. In addition, 99 lines of the very weak ν1 + 2 ν2 + 4 ν3 and 4 ν1 + 3 ν2 B-type bands are identified. The modeling of the observed spectrum in the effective Hamiltonian approach was particularly laborious and complex as several rovibrational interactions of both Coriolis and anaharmonic type were found to be of importance, in particular for the (124) vibrational state. Nevertheless, it has finally been possible to fit the 990 experimentally determined energy levels with an rms deviation of 8.29 × 10 -3 cm -1 and to derive the transition moment parameters allowing a satisfactory reproduction of the observed intensities. As the differences in positions between the final calculations and observations are still larger than the experimental accuracy, we provide the list of all energy levels derived from the observation, in addition to their differences with the calculated ones. These experimental energy levels, with the transition moment parameters were used to generate a line-list of 2451 transitions, reproducing the observed spectrum. This list is given as Supplementary Material.

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.

ROVIBRATIONAL LINE LISTS FOR NINE ISOTOPOLOGUES OF THE CO MOLECULE IN THE X {sup 1}Σ{sup +} GROUND ELECTRONIC STATE

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

Li, Gang; Gordon, Iouli E.; Rothman, Laurence S.

Extensive rovibrational line lists were computed for nine isotopologues of the CO molecule, namely, {sup 12}C{sup 16}O, {sup 12}C{sup 17}O, {sup 12}C{sup 18}O, {sup 13}C{sup 16}O, {sup 13}C{sup 17}O, {sup 13}C{sup 18}O, {sup 14}C{sup 16}O, {sup 14}C{sup 17}O, and {sup 14}C{sup 18}O in the ground electronic state with v ≤ 41, Δv ≤ 11, and J ≤ 150. The line intensity and position calculations were carried out using a newly determined piece-wise dipole moment function (DMF) in conjunction with the wavefunctions calculated from an experimentally determined potential energy function from Coxon and Hajigeorgiou. A direct-fit method that simultaneously fits allmore » the reliable experimental rovibrational matrix elements has been used to construct the dipole moment function near equilibrium internuclear distance. In order to extend the amount and quality of input experimental parameters, new Cavity Ring Down Spectroscopy experiments were carried out to enable measurements of the lines in the 4-0 band with low uncertainty as well as the first measurements of lines in the 6-0 band. A new high-level ab initio DMF, derived from a finite field approach has been calculated to cover internuclear distances far from equilibrium. Accurate partition sums have been derived for temperatures up to 9000 K. In addition to air- and self-induced broadening and shift parameters, those induced by CO{sub 2} and H{sub 2} are now provided for planetary applications. A complete set of broadening and shift parameters was calculated based on sophisticated extrapolation of high-quality measured data. The line lists, which follow HITRAN formalism, are provided as supplementary material.« less

Linear and nonlinear analysis of fluid slosh dampers

NASA Astrophysics Data System (ADS)

Sayar, B. A.; Baumgarten, J. R.

1982-11-01

A vibrating structure and a container partially filled with fluid are considered coupled in a free vibration mode. To simplify the mathematical analysis, a pendulum model to duplicate the fluid motion and a mass-spring dashpot representing the vibrating structure are used. The equations of motion are derived by Lagrange's energy approach and expressed in parametric form. For a wide range of parametric values the logarithmic decrements of the main system are calculated from theoretical and experimental response curves in the linear analysis. However, for the nonlinear analysis the theoretical and experimental response curves of the main system are compared. Theoretical predictions are justified by experimental observations with excellent agreement. It is concluded finally that for a proper selection of design parameters, containers partially filled with viscous fluids serve as good vibration dampers.

Theoretical study of hydrogen absorption-desorption on LaNi3.8Al1.2-xMnx using statistical physics treatment

NASA Astrophysics Data System (ADS)

Bouaziz, Nadia; Ben Manaa, Marwa; Ben Lamine, Abdelmottaleb

2017-11-01

The hydrogen absorption-desorption isotherms on LaNi3.8Al1.2-xMnx alloy at temperature T = 433 K is studied through various theoretical models. The analytical expressions of these models were deduced exploiting the grand canonical ensemble in statistical physics by taking some simplifying hypotheses. Among these models an adequate model which presents a good correlation with the experimental curves has been selected. The physicochemical parameters intervening in the absorption-desorption processes and involved in the model expressions could be directly deduced from the experimental isotherms by numerical simulation. Six parameters of the model are adjusted, namely the numbers of hydrogen atoms per site n1 and n2, the receptor site densities N1m and N2m, and the energetic parameters P1 and P2. The behaviors of these parameters are discussed in relation with absorption and desorption processes to better understand and compare these phenomena. Thanks to the energetic parameters, we calculated the sorption energies which are typically ranged between 266 and 269.4 KJ/mol for absorption process and between 267 and 269.5 KJ/mol for desorption process comparable to usual chemical bond energies. Using the adopted model expression, the thermodynamic potential functions which govern the absorption/desorption process such as internal energy Eint, free enthalpy of Gibbs G and entropy Sa are derived.

Experimental study of adaptive pointing and tracking for large flexible space structures

NASA Technical Reports Server (NTRS)

Boussalis, D.; Bayard, D. S.; Ih, C.; Wang, S. J.; Ahmed, A.

1991-01-01

This paper describes an experimental study of adaptive pointing and tracking control for flexible spacecraft conducted on a complex ground experiment facility. The algorithm used in this study is based on a multivariable direct model reference adaptive control law. Several experimental validation studies were performed earlier using this algorithm for vibration damping and robust regulation, with excellent results. The current work extends previous studies by addressing the pointing and tracking problem. As is consistent with an adaptive control framework, the plant is assumed to be poorly known to the extent that only system level knowledge of its dynamics is available. Explicit bounds on the steady-state pointing error are derived as functions of the adaptive controller design parameters. It is shown that good tracking performance can be achieved in an experimental setting by adjusting adaptive controller design weightings according to the guidelines indicated by the analytical expressions for the error.

Contrast detection in fluid-saturated media with magnetic resonance poroelastography

PubMed Central

Perriñez, Phillip R.; Pattison, Adam J.; Kennedy, Francis E.; Weaver, John B.; Paulsen, Keith D.

2010-01-01

Purpose: Recent interest in the poroelastic behavior of tissues has led to the development of magnetic resonance poroelastography (MRPE) as an alternative to single-phase MR elastographic image reconstruction. In addition to the elastic parameters (i.e., Lamé’s constants) commonly associated with magnetic resonance elastography (MRE), MRPE enables estimation of the time-harmonic pore-pressure field induced by external mechanical vibration. Methods: This study presents numerical simulations that demonstrate the sensitivity of the computed displacement and pore-pressure fields to a priori estimates of the experimentally derived model parameters. In addition, experimental data collected in three poroelastic phantoms are used to assess the quantitative accuracy of MR poroelastographic imaging through comparisons with both quasistatic and dynamic mechanical tests. Results: The results indicate hydraulic conductivity to be the dominant parameter influencing the deformation behavior of poroelastic media under conditions applied during MRE. MRPE estimation of the matrix shear modulus was bracketed by the values determined from independent quasistatic and dynamic mechanical measurements as expected, whereas the contrast ratios for embedded inclusions were quantitatively similar (10%–15% difference between the reconstructed images and the mechanical tests). Conclusions: The findings suggest that the addition of hydraulic conductivity and a viscoelastic solid component as parameters in the reconstruction may be warranted. PMID:20831058

Anomalous T2 relaxation in normal and degraded cartilage.

PubMed

Reiter, David A; Magin, Richard L; Li, Weiguo; Trujillo, Juan J; Pilar Velasco, M; Spencer, Richard G

2016-09-01

To compare the ordinary monoexponential model with three anomalous relaxation models-the stretched Mittag-Leffler, stretched exponential, and biexponential functions-using both simulated and experimental cartilage relaxation data. Monte Carlo simulations were used to examine both the ability of identifying a given model under high signal-to-noise ratio (SNR) conditions and the accuracy and precision of parameter estimates under more modest SNR as would be encountered clinically. Experimental transverse relaxation data were analyzed from normal and enzymatically degraded cartilage samples under high SNR and rapid echo sampling to compare each model. Both simulation and experimental results showed improvement in signal representation with the anomalous relaxation models. The stretched exponential model consistently showed the lowest mean squared error in experimental data and closely represents the signal decay over multiple decades of the decay time (e.g., 1-10 ms, 10-100 ms, and >100 ms). The stretched exponential parameter αse showed an inverse correlation with biochemically derived cartilage proteoglycan content. Experimental results obtained at high field suggest potential application of αse as a measure of matrix integrity. Simulation reflecting more clinical imaging conditions, indicate the ability to robustly estimate αse and distinguish between normal and degraded tissue, highlighting its potential as a biomarker for human studies. Magn Reson Med 76:953-962, 2016. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc.

Analysis of Dynamic Fracture Compliance Based on Poroelastic Theory - Part II: Results of Numerical and Experimental Tests

NASA Astrophysics Data System (ADS)

Wang, Ding; Ding, Pin-bo; Ba, Jing

2018-03-01

In Part I, a dynamic fracture compliance model (DFCM) was derived based on the poroelastic theory. The normal compliance of fractures is frequency-dependent and closely associated with the connectivity of porous media. In this paper, we first compare the DFCM with previous fractured media theories in the literature in a full frequency range. Furthermore, experimental tests are performed on synthetic rock specimens, and the DFCM is compared with the experimental data in the ultrasonic frequency band. Synthetic rock specimens saturated with water have more realistic mineral compositions and pore structures relative to previous works in comparison with natural reservoir rocks. The fracture/pore geometrical and physical parameters can be controlled to replicate approximately those of natural rocks. P- and S-wave anisotropy characteristics with different fracture and pore properties are calculated and numerical results are compared with experimental data. Although the measurement frequency is relatively high, the results of DFCM are appropriate for explaining the experimental data. The characteristic frequency of fluid pressure equilibration calculated based on the specimen parameters is not substantially less than the measurement frequency. In the dynamic fracture model, the wave-induced fluid flow behavior is an important factor for the fracture-wave interaction process, which differs from the models at the high-frequency limits, for instance, Hudson's un-relaxed model.

Max Planck and the birth of the quantum hypothesis

NASA Astrophysics Data System (ADS)

Nauenberg, Michael

2016-09-01

Based on the functional dependence of entropy on energy, and on Wien's distribution for black-body radiation, Max Planck obtained a formula for this radiation by an interpolation relation that fitted the experimental measurements of thermal radiation at the Physikalisch Technishe Reichanstalt (PTR) in Berlin in the late 19th century. Surprisingly, his purely phenomenological result turned out to be not just an approximation, as would have been expected, but an exact relation. To obtain a physical interpretation for his formula, Planck then turned to Boltzmann's 1877 paper on the statistical interpretation of entropy, which led him to introduce the fundamental concept of energy discreteness into physics. A novel aspect of our account that has been missed in previous historical studies of Planck's discovery is to show that Planck could have found his phenomenological formula partially derived in Boltzmann's paper in terms of a variational parameter. But the dependence of this parameter on temperature is not contained in this paper, and it was first derived by Planck.

Modeling the atmospheric chemistry of TICs

NASA Astrophysics Data System (ADS)

Henley, Michael V.; Burns, Douglas S.; Chynwat, Veeradej; Moore, William; Plitz, Angela; Rottmann, Shawn; Hearn, John

2009-05-01

An atmospheric chemistry model that describes the behavior and disposition of environmentally hazardous compounds discharged into the atmosphere was coupled with the transport and diffusion model, SCIPUFF. The atmospheric chemistry model was developed by reducing a detailed atmospheric chemistry mechanism to a simple empirical effective degradation rate term (keff) that is a function of important meteorological parameters such as solar flux, temperature, and cloud cover. Empirically derived keff functions that describe the degradation of target toxic industrial chemicals (TICs) were derived by statistically analyzing data generated from the detailed chemistry mechanism run over a wide range of (typical) atmospheric conditions. To assess and identify areas to improve the developed atmospheric chemistry model, sensitivity and uncertainty analyses were performed to (1) quantify the sensitivity of the model output (TIC concentrations) with respect to changes in the input parameters and (2) improve, where necessary, the quality of the input data based on sensitivity results. The model predictions were evaluated against experimental data. Chamber data were used to remove the complexities of dispersion in the atmosphere.

Predicting thermal history a-priori for magnetic nanoparticle hyperthermia of internal carcinoma

NASA Astrophysics Data System (ADS)

Dhar, Purbarun; Sirisha Maganti, Lakshmi

2017-08-01

This article proposes a simplistic and realistic method where a direct analytical expression can be derived for the temperature field within a tumour during magnetic nanoparticle hyperthermia. The approximated analytical expression for thermal history within the tumour is derived based on the lumped capacitance approach and considers all therapy protocols and parameters. The present method is simplistic and provides an easy framework for estimating hyperthermia protocol parameters promptly. The model has been validated with respect to several experimental reports on animal models such as mice/rabbit/hamster and human clinical trials. It has been observed that the model is able to accurately estimate the thermal history within the carcinoma during the hyperthermia therapy. The present approach may find implications in a-priori estimation of the thermal history in internal tumours for optimizing magnetic hyperthermia treatment protocols with respect to the ablation time, tumour size, magnetic drug concentration, field strength, field frequency, nanoparticle material and size, tumour location, and so on.

The effects of feed-borne Fusarium mycotoxins and glucomannan in turkey poults based on specific and non-specific parameters.

PubMed

Devreese, Mathias; Girgis, George N; Tran, Si-Trung; De Baere, Siegrid; De Backer, Patrick; Croubels, Siska; Smith, Trevor K

2014-01-01

An experiment was conducted to investigate the effects of feeding grains naturally contaminated with Fusarium mycotoxins and a yeast derived glucomannan mycotoxin adsorbent (GMA) on selected specific and non-specific parameters in turkey poults. Two hundred and forty 1-day-old male turkey poults were fed the experimental diets for twelve weeks. Experimental diets were formulated with control grains, control grains+0.2% GMA, naturally-contaminated grains, or naturally-contaminated grains+0.2% GMA. Deoxynivalenol (DON) was the major contaminant of the contaminated grains and concentrations varied from 4.0 to 6.5 mg/kg in the contaminated diets. Non-specific parameters measured included: performance parameters, plasma biochemistry profiles, morphometry and CD8(+) T-lymphocyte counts in the duodenum. Plasma concentrations of DON and de-epoxydeoxynivalenol (DOM-1) were used as specific parameters. Performance parameters and plasma biochemistry were altered by the feeding of contaminated diets and GMA but this was not consistent throughout the trial. The feeding of contaminated diets reduced duodenal villus height and apparent villus surface area. This effect was prevented by GMA supplementation. The feeding of contaminated diets elevated total duodenal CD8(+) T-lymphocyte counts but this effect was not prevented by GMA. No significant differences were seen in plasma concentrations of DON and DOM-1 comparing birds fed contaminated and contaminated+GMA diets suggesting that GMA did not prevent DON absorption under these conditions. Copyright © 2013 Elsevier Ltd. All rights reserved.

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.

Separation of porphyrin-based photosensitizer isomers by laser-induced fluorescence capillary electrophoresis.

PubMed

Peng, Xuejun; Sternberg, Ethan; Dolphin, David

2005-10-01

Methods for the separation of photosensitizer isomers, such as benzoporphyrin derivative monoacid, benzoporphyrin ethyl monoacid, 2-[1-hexyloxyethyl]-2-devinylpyropheophorbide-a, diethyleneglycol diester benzoporphyrin derivative, tin ethyl etiopurpurin, and phthalocyanine tetrasulfonate, have been systematically developed by CE. Detection was accomplished by UV absorption at 214 nm or by LIF with excitation at 442/488 nm and emission at 690 nm. The effects of three major experimental parameters of buffer types, organic solvents, and surfactant additives are described. The optimized separation conditions were determined so as to provide satisfactory separation efficiency and analysis time. The methods are shown to be suitable for the separation and determination of porphyrin and phthalocyanines regioisomers, diastereoisomers, and enantiomers.

Effect of scanning speed on continuous wave laser scribing of metal thin films: theory and experiment

NASA Astrophysics Data System (ADS)

Shahbazi, AmirHossein; Koohian, Ata; Madanipour, Khosro

2017-01-01

In this paper continuous wave laser scribing of the metal thin films have been investigated theoretically and experimentally. A formulation is presented based on parameters like beam power, spot size, scanning speed and fluence thresholds. The role of speed on the transient temperature and tracks width is studied numerically. By using two frameworks of pulsed laser ablation of thin films and laser printing on paper, the relation between ablation width and scanning speed has been derived. Furthermore, various speeds of the focused 450 nm continuous laser diode with an elliptical beam spot applied to a 290 nm copper thin film coated on glass, experimentally. The beam power was 150 mW after spatial filtering. By fitting the theoretical formulation to the experimental data, the threshold fluence and energy were obtained to be 13.2 J mm-2 and 414~μ J respectively. An anticipated theoretical parameter named equilibrium~border was verified experimentally. It shows that in the scribing of the 290 nm copper thin film, at a distance where the intensity reaches about 1/e of its maximum value, the absorbed fluence on the surface is equal to zero. Therefore the application of continuous laser in metal thin film ablation has different mechanism from pulsed laser drilling and beam scanning in printers.

Fisher information and Cramér-Rao lower bound for experimental design in parallel imaging.

PubMed

Bouhrara, Mustapha; Spencer, Richard G

2018-06-01

The Cramér-Rao lower bound (CRLB) is widely used in the design of magnetic resonance (MR) experiments for parameter estimation. Previous work has considered only Gaussian or Rician noise distributions in this calculation. However, the noise distribution for multi-coil acquisitions, such as in parallel imaging, obeys the noncentral χ-distribution under many circumstances. The purpose of this paper is to present the CRLB calculation for parameter estimation from multi-coil acquisitions. We perform explicit calculations of Fisher matrix elements and the associated CRLB for noise distributions following the noncentral χ-distribution. The special case of diffusion kurtosis is examined as an important example. For comparison with analytic results, Monte Carlo (MC) simulations were conducted to evaluate experimental minimum standard deviations (SDs) in the estimation of diffusion kurtosis model parameters. Results were obtained for a range of signal-to-noise ratios (SNRs), and for both the conventional case of Gaussian noise distribution and noncentral χ-distribution with different numbers of coils, m. At low-to-moderate SNR, the noncentral χ-distribution deviates substantially from the Gaussian distribution. Our results indicate that this departure is more pronounced for larger values of m. As expected, the minimum SDs (i.e., CRLB) in derived diffusion kurtosis model parameters assuming a noncentral χ-distribution provided a closer match to the MC simulations as compared to the Gaussian results. Estimates of minimum variance for parameter estimation and experimental design provided by the CRLB must account for the noncentral χ-distribution of noise in multi-coil acquisitions, especially in the low-to-moderate SNR regime. Magn Reson Med 79:3249-3255, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

Derived and thiourea-functionalized silica for cadmium removal: isotherm, kinetic and thermodynamic studies

NASA Astrophysics Data System (ADS)

Omotunde, Iyanu; Okoronkwo, Afamefuna; Oluwashina, Olugbenga

2018-03-01

The present study explored the feasibility of using derived and thiourea-functionalized silica as adsorbent for the removal of cadmium under different experimental conditions. Effects of various parameters such as function of point of zero charge (pHPZC), solution pH, sorbent-sorbate resident time and ratio, concentration and temperature were investigated. The sorption of cadmium followed the pseudo-second-order rate kinetics. Thermodynamic studies revealed that the sorption of cadmium was endothermic and spontaneous, with good affinity toward the sorbent. Various isotherm models, viz. Langmuir, Freundlich, Temkin, Dubinin-Radushkevich, Harkins-Jura, and Halsey isotherms were used to analyze the equilibrium data at different temperatures. The Freundlich, Halsey, Langmuir, and Temkin models were found to be in good agreement with the experimental data with high R 2, low RMSE, and low χ 2 values. The results show that the sorption capacity increases with an increase in solution temperature from 28 to 65 °C. The maximum sorption capacity calculated from Langmuir isotherm was 27.55 and 28.41 mg g-1 for derived and thiourea-functionalized silica, respectively, at optimum condition of pH 5 and contact time of 120 min.

Prediction of the binding mode of N2-phenylguanine derivative inhibitors to herpes simplex virus type 1 thymidine kinase

NASA Astrophysics Data System (ADS)

Gaudio, Anderson Coser; Takahata, Yuji; Richards, William Graham

1998-01-01

The probable binding mode of the herpes simplex virus thymidine kinase (HSV1 TK) N2-[substituted]-phenylguanine inhibitors is proposed. A computational experiment was designed to check some qualitative binding parameters and to calculate the interaction binding energies of alternative binding modes of N2-phenylguanines. The known binding modes of the HSV1 TK natural substrate deoxythymidine and one of its competitive inhibitors ganciclovir were used as templates. Both the qualitative and quantitative parts of the computational experiment indicated that the N2-phenylguanine derivatives bind to the HSV1 TK active site in the deoxythymidine-like binding mode. An experimental observation that N2-phenylguanosine derivatives are not phosphorylated during the interaction with the HSV1 TK gives support to the proposed binding mode.

Computational study of some benzamidine-based inhibitors of thrombin-like snake venom proteinases

NASA Astrophysics Data System (ADS)

Henriques, Elsa S.; Nascimento, Marco A. C.; Ramos, Maria João

Pit viper venoms contain a number of serine proteinases that, despite their observed coagulant thrombin-like action in vitro, exhibit a paradoxical benign defibrinogenating (anticoagulant) action in vivo, with clinical applications in preventing thrombi and improved blood circulation. Considering that several benzamidine-based inhibitors, some highly selective to thrombin, also inhibit the enzymatic activity of such venombins, the modeling of their enzyme-inhibitor interactions could provide valuable information on the topological factors that determine the divergences in activity. The first step, and the object of the present study, was to derive the necessary set of parameters, consistent with the CHARMM force field, and to perform molecular dynamics (MD) simulations on a few selected representatives of the inhibitors in question under physiological conditions. Bonding and van der Waals parameters were derived by analogy to similar ones in the existing force field. Net atomic charges were obtained with a restrained fitting to the molecular electrostatic potential generated at B3LYP/6-31G(d) level. The parameters were refined to reproduce the available experimental geometries and crystal data, and the MD simulations of the free inhibitors in aqueous solution at 298 K provided an insightful description of their available conformational space.

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.

Exploiting Auto-Collimation for Real-Time Onboard Monitoring of Space Optical Camera Geometric Parameters

NASA Astrophysics Data System (ADS)

Liu, W.; Wang, H.; Liu, D.; Miu, Y.

2018-05-01

Precise geometric parameters are essential to ensure the positioning accuracy for space optical cameras. However, state-of-the-art onorbit calibration method inevitably suffers from long update cycle and poor timeliness performance. To this end, in this paper we exploit the optical auto-collimation principle and propose a real-time onboard calibration scheme for monitoring key geometric parameters. Specifically, in the proposed scheme, auto-collimation devices are first designed by installing collimated light sources, area-array CCDs, and prisms inside the satellite payload system. Through utilizing those devices, the changes in the geometric parameters are elegantly converted into changes in the spot image positions. The variation of geometric parameters can be derived via extracting and processing the spot images. An experimental platform is then set up to verify the feasibility and analyze the precision index of the proposed scheme. The experiment results demonstrate that it is feasible to apply the optical auto-collimation principle for real-time onboard monitoring.

Estimating non-isothermal bacterial growth in foods from isothermal experimental data.

PubMed

Corradini, M G; Peleg, M

2005-01-01

To develop a mathematical method to estimate non-isothermal microbial growth curves in foods from experiments performed under isothermal conditions and demonstrate the method's applicability with published growth data. Published isothermal growth curves of Pseudomonas spp. in refrigerated fish at 0-8 degrees C and Escherichia coli 1952 in a nutritional broth at 27.6-36 degrees C were fitted with two different three-parameter 'primary models' and the temperature dependence of their parameters was fitted by ad hoc empirical 'secondary models'. These were used to generate non-isothermal growth curves by solving, numerically, a differential equation derived on the premise that the momentary non-isothermal growth rate is the isothermal rate at the momentary temperature, at a time that corresponds to the momentary growth level of the population. The predicted non-isothermal growth curves were in agreement with the reported experimental ones and, as expected, the quality of the predictions did not depend on the 'primary model' chosen for the calculation. A common type of sigmoid growth curve can be adequately described by three-parameter 'primary models'. At least in the two systems examined, these could be used to predict growth patterns under a variety of continuous and discontinuous non-isothermal temperature profiles. The described mathematical method whenever validated experimentally will enable the simulation of the microbial quality of stored and transported foods under a large variety of existing or contemplated commercial temperature histories.

Simplified Calculation of the Electrical Conductivity of Composites with Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Ivanov, S. G.; Aniskevich, A.; Kulakov, V.

2018-03-01

The electrical conductivity of two groups of polymer nanocomposites filled with the same NC7000 carbon nanotubes (CNTs) beyond the percolation threshold is described with the help of simple formulas. Different manufacturing process of the nanocomposites led to different CNT network structures, and, as a consequence, their electrical conductivity, at the same CNT volume, differed by two orders of magnitude. The relation between the electrical conductivity and the volume content of CNTs of the first group of composites (with a higher electrical conductivity) is described assuming that the CNT network structure is close to a statistically homogeneous one. The formula for this case, derived on the basis of a self-consistent model, includes only two parameters: the effective longitudinal electrical conductivity of CNT and the percolation threshold (the critical value of CNT volume content). These parameters were determined from two experimental points of electrical conductivity as a function of the volume fraction of CNTs. The second group of nanocomposites had a pronounced agglomerative structure, which was confirmed by microscopy data. To describe the low electrical conductivity of this group of nanocomposites, a formula based on known models of micromechanics is proposed. Two parameters of this formula were determined from experimental data of the first group, but the other two — of the second group of nanocomposites. A comparison of calculation and experimental relations confirmed the practical expediency of using the approach described.

Analysis of chemical warfare agents. II. Use of thiols and statistical experimental design for the trace level determination of vesicant compounds in air samples.

PubMed

Muir, Bob; Quick, Suzanne; Slater, Ben J; Cooper, David B; Moran, Mary C; Timperley, Christopher M; Carrick, Wendy A; Burnell, Christopher K

2005-03-18

Thermal desorption with gas chromatography-mass spectrometry (TD-GC-MS) remains the technique of choice for analysis of trace concentrations of analytes in air samples. This paper describes the development and application of a method for analysing the vesicant compounds sulfur mustard and Lewisites I-III. 3,4-Dimercaptotoluene and butanethiol were used to spike sorbent tubes and vesicant vapours sampled; Lewisite I and II reacted with the thiols while sulfur mustard and Lewisite III did not. Statistical experimental design was used to optimise thermal desorption parameters and the optimum method used to determine vesicant compounds in headspace samples taken from a decontamination trial. 3,4-Dimercaptotoluene reacted with Lewisites I and II to give a common derivative with a limit of detection (LOD) of 260 microg m(-3), while the butanethiol gave distinct derivatives with limits of detection around 30 microg m(-3).

Effective optical constants of anisotropic materials

NASA Technical Reports Server (NTRS)

Aronson, J. R.; Emslie, A. G.

1980-01-01

The applicability of a technique for determining the optical constants of soil or aerosol components on the basis of measurements of the reflectance or transmittance of inhomogeneous samples of component material is investigated. Optical constants for a sample of very pure quartzite were obtained by a specular reflection technique and line parameters were calculated by classical dispersion theory. Predictions of the reflectance of powdered quartz were then derived from optical constants measured for the anisotropic quartz and for pure quartz crystals, and compared with experimental measurements. The calculated spectra are found to resemble each other moderately well in shape, however the reflectance level calculated from the psuedo-optical constants (quartzite) is consistently below that calculated from quartz values. The spectrum calculated from the quartz optical constants is also shown to represent the experimental nonrestrahlen features more accurately. It is thus concluded that although optical constants derived from inhomogeneous materials may represent the spectral features of a powdered sample qualitatively a quantitative fit to observed data is not likely.

Framework for analyzing hyper-viscoelastic polymers

NASA Astrophysics Data System (ADS)

Trivedi, Akash; Siviour, Clive

2017-06-01

Hyper-viscoelastic polymers have multiple areas of application including aerospace, biomedicine, and automotive. Their mechanical responses are therefore extremely important to understand, particularly because they exhibit strong rate and temperature dependence, including a low temperature brittle transition. Relationships between the response at various strain rates and temperatures are investigated and a framework developed to predict response at rates where experiments are unfeasible. A master curve of the storage modulus's rate dependence at a reference temperature is constructed using a DMA test of the polymer. A frequency sweep spanning two decades and a temperature range from pre-glass transition to pre-melt is used. A fractional derivative model is fitted to the experimental data, and this model's parameters are used to derive stress-strain relationships at a desired strain rate. Finite element simulations with this constitutive model are used for verification with experimental data. This material is based upon work supported by the Air Force Office of Scientific Research, Air Force Materiel Command, USAF under Award No. FA9550-15-1-0448.

Decolorisation of Basic Textile Dye from Aqueous Solutions using a Biosorbent derived from Thespesia populnea used Biomass

NASA Astrophysics Data System (ADS)

Gunturu, Bhargavi; Rao Palukuri, Nageswara; Sahadevan, Renganathan

2018-03-01

In the present study, the efficiency of a biosorbent derived from seeds of Thespesia populnea was investigated towards the removal of basic textile dye Methylene Blue from an aqueous solution. Adsorption studies were carried out in batch system. Influence of experimental parameters such as adsorbent dosage (0.1g/L-0.3g/L), PH (2-10) and initial dye concentration (50-130mg/L) on adsorption of dye onto biosorbent was investigated. Maximum uptake of dye was observed with 0.1g/L adsorbent dosage at PH 8.0. Equilibrium uptake of methylene blue dye by the adsorbent was analyzed by Langmuir and Freundlich isotherm models. The data fitted best with Freundlich model, suggesting that adsorption of the dye was by multilayer model on the surface of the adsorbent. Experimental results obtained support that the biosorbent used in the present study can be a suitable low cost alternate for the removal of basic textile dyes.

Validation of Analytical Damping Ratio by Fatigue Stress Limit

NASA Astrophysics Data System (ADS)

Foong, Faruq Muhammad; Chung Ket, Thein; Beng Lee, Ooi; Aziz, Abdul Rashid Abdul

2018-03-01

The optimisation process of a vibration energy harvester is usually restricted to experimental approaches due to the lack of an analytical equation to describe the damping of a system. This study derives an analytical equation, which describes the first mode damping ratio of a clamp-free cantilever beam under harmonic base excitation by combining the transverse equation of motion of the beam with the damping-stress equation. This equation, as opposed to other common damping determination methods, is independent of experimental inputs or finite element simulations and can be solved using a simple iterative convergence method. The derived equation was determined to be correct for cases when the maximum bending stress in the beam is below the fatigue limit stress of the beam. However, an increasing trend in the error between the experiment and the analytical results were observed at high stress levels. Hence, the fatigue limit stress was used as a parameter to define the validity of the analytical equation.

Motional timescale predictions by molecular dynamics simulations: Case study using proline and hydroxyproline sidechain dynamics

PubMed Central

Aliev, Abil E; Kulke, Martin; Khaneja, Harmeet S; Chudasama, Vijay; Sheppard, Tom D; Lanigan, Rachel M

2014-01-01

We propose a new approach for force field optimizations which aims at reproducing dynamics characteristics using biomolecular MD simulations, in addition to improved prediction of motionally averaged structural properties available from experiment. As the source of experimental data for dynamics fittings, we use 13C NMR spin-lattice relaxation times T1 of backbone and sidechain carbons, which allow to determine correlation times of both overall molecular and intramolecular motions. For structural fittings, we use motionally averaged experimental values of NMR J couplings. The proline residue and its derivative 4-hydroxyproline with relatively simple cyclic structure and sidechain dynamics were chosen for the assessment of the new approach in this work. Initially, grid search and simplexed MD simulations identified large number of parameter sets which fit equally well experimental J couplings. Using the Arrhenius-type relationship between the force constant and the correlation time, the available MD data for a series of parameter sets were analyzed to predict the value of the force constant that best reproduces experimental timescale of the sidechain dynamics. Verification of the new force-field (termed as AMBER99SB-ILDNP) against NMR J couplings and correlation times showed consistent and significant improvements compared to the original force field in reproducing both structural and dynamics properties. The results suggest that matching experimental timescales of motions together with motionally averaged characteristics is the valid approach for force field parameter optimization. Such a comprehensive approach is not restricted to cyclic residues and can be extended to other amino acid residues, as well as to the backbone. Proteins 2014; 82:195–215. © 2013 Wiley Periodicals, Inc. PMID:23818175

Robust parameter design for automatically controlled systems and nanostructure synthesis

NASA Astrophysics Data System (ADS)

Dasgupta, Tirthankar

2007-12-01

This research focuses on developing comprehensive frameworks for developing robust parameter design methodology for dynamic systems with automatic control and for synthesis of nanostructures. In many automatically controlled dynamic processes, the optimal feedback control law depends on the parameter design solution and vice versa and therefore an integrated approach is necessary. A parameter design methodology in the presence of feedback control is developed for processes of long duration under the assumption that experimental noise factors are uncorrelated over time. Systems that follow a pure-gain dynamic model are considered and the best proportional-integral and minimum mean squared error control strategies are developed by using robust parameter design. The proposed method is illustrated using a simulated example and a case study in a urea packing plant. This idea is also extended to cases with on-line noise factors. The possibility of integrating feedforward control with a minimum mean squared error feedback control scheme is explored. To meet the needs of large scale synthesis of nanostructures, it is critical to systematically find experimental conditions under which the desired nanostructures are synthesized reproducibly, at large quantity and with controlled morphology. The first part of the research in this area focuses on modeling and optimization of existing experimental data. Through a rigorous statistical analysis of experimental data, models linking the probabilities of obtaining specific morphologies to the process variables are developed. A new iterative algorithm for fitting a Multinomial GLM is proposed and used. The optimum process conditions, which maximize the above probabilities and make the synthesis process less sensitive to variations of process variables around set values, are derived from the fitted models using Monte-Carlo simulations. The second part of the research deals with development of an experimental design methodology, tailor-made to address the unique phenomena associated with nanostructure synthesis. A sequential space filling design called Sequential Minimum Energy Design (SMED) for exploring best process conditions for synthesis of nanowires. The SMED is a novel approach to generate sequential designs that are model independent, can quickly "carve out" regions with no observable nanostructure morphology, and allow for the exploration of complex response surfaces.

Infrared Spectroscopy and Born-Oppenheimer Molecular Dynamics Simulation Study on Deuterium Substitution in the Crystalline Benzoic Acid.

PubMed

Gług, Maciej; Brela, Mateusz Z; Boczar, Marek; Turek, Andrzej M; Boda, Łukasz; Wójcik, Marek J; Nakajima, Takahito; Ozaki, Yukihiro

2017-01-26

In this study we present complementary computational and experimental studies of hydrogen bond interaction in crystalline benzoic acid and its deuterated and partially deuterated derivatives. The experimental part of the presented work includes preparation of partially deuterated samples and measurement of attenuated total reflection (ATR)-FTIR spectra. Analysis of the geometrical parameters and time course of dipole moment of crystalline benzoic acid and its deuterated and partially deuterated derivatives by Born-Oppenheimer molecular dynamics (BOMD) enabled us to deeply analyze the IR spectra. Presented simulations based on BOMD gave us opportunity to investigate individual motion and its contribution to the IR spectra. The band contours calculated using Fourier transform of autocorrelation function are in quantitative agreement with the experimental spectra. Characterization of single bands was carried out by "normal coordinate analysis". The salient point of our study is a comparison of the spectra of the deuterated and partially deuterated crystalline benzoic acid with that of the nondeuterated one. Furthermore, we have applied the principal component analysis for analysis of the number of components in partially deuterated systems. In this study, we reveal that the arrangements of hydrogen and deuterium atoms in partially deuterated samples are random.

A discrete-time adaptive control scheme for robot manipulators

NASA Technical Reports Server (NTRS)

Tarokh, M.

1990-01-01

A discrete-time model reference adaptive control scheme is developed for trajectory tracking of robot manipulators. The scheme utilizes feedback, feedforward, and auxiliary signals, obtained from joint angle measurement through simple expressions. Hyperstability theory is utilized to derive the adaptation laws for the controller gain matrices. It is shown that trajectory tracking is achieved despite gross robot parameter variation and uncertainties. The method offers considerable design flexibility and enables the designer to improve the performance of the control system by adjusting free design parameters. The discrete-time adaptation algorithm is extremely simple and is therefore suitable for real-time implementation. Simulations and experimental results are given to demonstrate the performance of the scheme.

A general integral form of the boundary-layer equation for incompressible flow with an application to the calculation of the separation point of turbulent boundary layers

NASA Technical Reports Server (NTRS)

Tetervin, Neal; Lin, Chia Chiao

1951-01-01

A general integral form of the boundary-layer equation, valid for either laminar or turbulent incompressible boundary-layer flow, is derived. By using the experimental finding that all velocity profiles of the turbulent boundary layer form essentially a single-parameter family, the general equation is changed to an equation for the space rate of change of the velocity-profile shape parameter. The lack of precise knowledge concerning the surface shear and the distribution of the shearing stress across turbulent boundary layers prevented the attainment of a reliable method for calculating the behavior of turbulent boundary layers.

Using mixed solvent and changing spin-coating parameters to increase the efficiency and lifetime of organic solar cells.

PubMed

Tsai, Yu Sheng; Chu, Wei-Ping; Tang, Rong-Ming; Juang, Fuh-Shyang; Chang, Ming-Hua; Liu, Mark O; Hsieh, Tsung-Eong

2008-10-01

The derivative of C60, i.e., PCBM, and P3HT (3-hexylthiophene) were dissolved in chloroform:dichlorobenzene mixed solvent, then spin-coated as the active layer for organic solar cells (OSC). The experimental parameters were studied carefully to obtain the optimum power conversion efficiency (PCE), including the solvent mixing ratio, spin-coating speed, annealing conditions for the active layer, etc. The OSC devices were packaged with glass and a newly developed UV-glue to improve the lifetime and PCE. Dichlorobenzene solvent has great effect upon the PCE. Changing the spin-coating speed and increasing the number of steps increased the PCE apparently to 1.4%.

A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide).

PubMed

Abbott, Lauren J; Stevens, Mark J

2015-12-28

A coarse-grained (CG) model is developed for the thermoresponsive polymer poly(N-isopropylacrylamide) (PNIPAM), using a hybrid top-down and bottom-up approach. Nonbonded parameters are fit to experimental thermodynamic data following the procedures of the SDK (Shinoda, DeVane, and Klein) CG force field, with minor adjustments to provide better agreement with radial distribution functions from atomistic simulations. Bonded parameters are fit to probability distributions from atomistic simulations using multi-centered Gaussian-based potentials. The temperature-dependent potentials derived for the PNIPAM CG model in this work properly capture the coil-globule transition of PNIPAM single chains and yield a chain-length dependence consistent with atomistic simulations.

Discharge in Long Air Gaps; Modelling and applications

NASA Astrophysics Data System (ADS)

Beroual, A.; Fofana, I.

2016-06-01

Discharge in Long Air Gaps: Modelling and applications presents self-consistent predictive dynamic models of positive and negative discharges in long air gaps. Equivalent models are also derived to predict lightning parameters based on the similarities between long air gap discharges and lightning flashes. Macroscopic air gap discharge parameters are calculated to solve electrical, empirical and physical equations, and comparisons between computed and experimental results for various test configurations are presented and discussed. This book is intended to provide a fresh perspective by contributing an innovative approach to this research domain, and universities with programs in high-voltage engineering will find this volume to be a working example of how to introduce the basics of electric discharge phenomena.

Statistical thermodynamics of long straight rigid rods on triangular lattices: nematic order and adsorption thermodynamic functions.

PubMed

Matoz-Fernandez, D A; Linares, D H; Ramirez-Pastor, A J

2012-09-04

The statistical thermodynamics of straight rigid rods of length k on triangular lattices was developed on a generalization in the spirit of the lattice-gas model and the classical Guggenheim-DiMarzio approximation. In this scheme, the Helmholtz free energy and its derivatives were written in terms of the order parameter, δ, which characterizes the nematic phase occurring in the system at intermediate densities. Then, using the principle of minimum free energy with δ as a parameter, the main adsorption properties were calculated. Comparisons with Monte Carlo simulations and experimental data were performed in order to evaluate the outcome and limitations of the theoretical model.

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.

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

Kaczmarski, Krzysztof; Guiochon, Georges A

The adsorption isotherms of selected compounds are our main source of information on the mechanisms of adsorption processes. Thus, the selection of the methods used to determine adsorption isotherm data and to evaluate the errors made is critical. Three chromatographic methods were evaluated, frontal analysis (FA), frontal analysis by characteristic point (FACP), and the pulse or perturbation method (PM), and their accuracies were compared. Using the equilibrium-dispersive (ED) model of chromatography, breakthrough curves of single components were generated corresponding to three different adsorption isotherm models: the Langmuir, the bi-Langmuir, and the Moreau isotherms. For each breakthrough curve, the best conventionalmore » procedures of each method (FA, FACP, PM) were used to calculate the corresponding data point, using typical values of the parameters of each isotherm model, for four different values of the column efficiency (N = 500, 1000, 2000, and 10,000). Then, the data points were fitted to each isotherm model and the corresponding isotherm parameters were compared to those of the initial isotherm model. When isotherm data are derived with a chromatographic method, they may suffer from two types of errors: (1) the errors made in deriving the experimental data points from the chromatographic records; (2) the errors made in selecting an incorrect isotherm model and fitting to it the experimental data. Both errors decrease significantly with increasing column efficiency with FA and FACP, but not with PM.« less

[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.

dbAMEPNI: a database of alanine mutagenic effects for protein–nucleic acid interactions

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

Liu, Ling; Xiong, Yi; Gao, Hongyun

Protein–nucleic acid interactions play essential roles in various biological activities such as gene regulation, transcription, DNA repair and DNA packaging. Understanding the effects of amino acid substitutions on protein–nucleic acid binding affinities can help elucidate the molecular mechanism of protein–nucleic acid recognition. Until now, no comprehensive and updated database of quantitative binding data on alanine mutagenic effects for protein–nucleic acid interactions is publicly accessible. Thus, we developed a new database of Alanine Mutagenic Effects for Protein-Nucleic Acid Interactions (dbAMEPNI). dbAMEPNI is a manually curated, literature-derived database, comprising over 577 alanine mutagenic data with experimentally determined binding affinities for protein–nucleic acidmore » complexes. Here, it contains several important parameters, such as dissociation constant (Kd), Gibbs free energy change (ΔΔG), experimental conditions and structural parameters of mutant residues. In addition, the database provides an extended dataset of 282 single alanine mutations with only qualitative data (or descriptive effects) of thermodynamic information.« less

Manual of Scaling Methods

NASA Technical Reports Server (NTRS)

Bond, Thomas H. (Technical Monitor); Anderson, David N.

2004-01-01

This manual reviews the derivation of the similitude relationships believed to be important to ice accretion and examines ice-accretion data to evaluate their importance. Both size scaling and test-condition scaling methods employing the resulting similarity parameters are described, and experimental icing tests performed to evaluate scaling methods are reviewed with results. The material included applies primarily to unprotected, unswept geometries, but some discussion of how to approach other situations is included as well. The studies given here and scaling methods considered are applicable only to Appendix-C icing conditions. Nearly all of the experimental results presented have been obtained in sea-level tunnels. Recommendations are given regarding which scaling methods to use for both size scaling and test-condition scaling, and icing test results are described to support those recommendations. Facility limitations and size-scaling restrictions are discussed. Finally, appendices summarize the air, water and ice properties used in NASA scaling studies, give expressions for each of the similarity parameters used and provide sample calculations for the size-scaling and test-condition scaling methods advocated.

dbAMEPNI: a database of alanine mutagenic effects for protein–nucleic acid interactions

DOE PAGES

Liu, Ling; Xiong, Yi; Gao, Hongyun; ...

2018-04-02

Protein–nucleic acid interactions play essential roles in various biological activities such as gene regulation, transcription, DNA repair and DNA packaging. Understanding the effects of amino acid substitutions on protein–nucleic acid binding affinities can help elucidate the molecular mechanism of protein–nucleic acid recognition. Until now, no comprehensive and updated database of quantitative binding data on alanine mutagenic effects for protein–nucleic acid interactions is publicly accessible. Thus, we developed a new database of Alanine Mutagenic Effects for Protein-Nucleic Acid Interactions (dbAMEPNI). dbAMEPNI is a manually curated, literature-derived database, comprising over 577 alanine mutagenic data with experimentally determined binding affinities for protein–nucleic acidmore » complexes. Here, it contains several important parameters, such as dissociation constant (Kd), Gibbs free energy change (ΔΔG), experimental conditions and structural parameters of mutant residues. In addition, the database provides an extended dataset of 282 single alanine mutations with only qualitative data (or descriptive effects) of thermodynamic information.« less

On the investigation of cascade and turbomachinery rotor wake characteristics

NASA Technical Reports Server (NTRS)

Raj, R.; Lakshminarayana, B.

1975-01-01

The objective of the investigation reported in this thesis is to study the characteristics of a turbomachinery rotor wake, both analytically and experimentally. The constitutive equations for the rotor wake are developed using generalized tensors and a non-inertial frame of reference. Analytical and experimental investigation is carried out in two phases; the first phase involved the study of a cascade wake in the absence of rotation and three dimensionality. In the second phase the wake of a rotor is studied. Simplified two- and three-dimensional models are developed for the prediction of the mean velocity profile of the cascade and the rotor wake, respectively, using the principle of self-similarity. The effect of various major parameters of the rotor and the flow geometry is studied on the development of a rotor wake. Laws governing the decay of the wake velocity defect in a cascade and rotor wake as a function of downstream distance from the trailing edge, pressure gradient and other parameters are derived.

Kinetic Model of Growth of Arthropoda Populations

NASA Astrophysics Data System (ADS)

Ershov, Yu. A.; Kuznetsov, M. A.

2018-05-01

Kinetic equations were derived for calculating the growth of crustacean populations ( Crustacea) based on the biological growth model suggested earlier using shrimp ( Caridea) populations as an example. The development cycle of successive stages for populations can be represented in the form of quasi-chemical equations. The kinetic equations that describe the development cycle of crustaceans allow quantitative prediction of the development of populations depending on conditions. In contrast to extrapolation-simulation models, in the developed kinetic model of biological growth the kinetic parameters are the experimental characteristics of population growth. Verification and parametric identification of the developed model on the basis of the experimental data showed agreement with experiment within the error of the measurement technique.

Low-pressure argon adsorption assessment of micropore connectivities in activated carbons.

PubMed

Zimny, T; Villieras, F; Finqueneisel, G; Cossarutto, L; Weber, J V

2006-01-01

Low-pressure argon adsorption has been used to study the energetic distribution of microporous activated carbons differing by their burn-off. The collected isotherms were analyzed using the derivative isotherm summation method. Some oscillations on the experimental curves for very low partial pressures were detected. The results are analyzed and discussed according to the literature and could be attributed to local overheating caused by spontaneous mass transfer of argon through constrictions between former pores and the new opening pore or deadend pores. We used the dynamic character of the experimental method and mainly the discrepancy of the quasi-equilibrium state to deduce key parameters related to the porosity topology.

Analysis and Experimental Kinematics of a Skid-Steering Wheeled Robot Based on a Laser Scanner Sensor

PubMed Central

Wang, Tianmiao; Wu, Yao; Liang, Jianhong; Han, Chenhao; Chen, Jiao; Zhao, Qiteng

2015-01-01

Skid-steering mobile robots are widely used because of their simple mechanism and robustness. However, due to the complex wheel-ground interactions and the kinematic constraints, it is a challenge to understand the kinematics and dynamics of such a robotic platform. In this paper, we develop an analysis and experimental kinematic scheme for a skid-steering wheeled vehicle based-on a laser scanner sensor. The kinematics model is established based on the boundedness of the instantaneous centers of rotation (ICR) of treads on the 2D motion plane. The kinematic parameters (the ICR coefficient χ, the path curvature variable λ and robot speed v), including the effect of vehicle dynamics, are introduced to describe the kinematics model. Then, an exact but costly dynamic model is used and the simulation of this model’s stationary response for the vehicle shows a qualitative relationship for the specified parameters χ and λ. Moreover, the parameters of the kinematic model are determined based-on a laser scanner localization experimental analysis method with a skid-steering robotic platform, Pioneer P3-AT. The relationship between the ICR coefficient χ and two physical factors is studied, i.e., the radius of the path curvature λ and the robot speed v. An empirical function-based relationship between the ICR coefficient of the robot and the path parameters is derived. To validate the obtained results, it is empirically demonstrated that the proposed kinematics model significantly improves the dead-reckoning performance of this skid–steering robot. PMID:25919370

The framed Standard Model (II) — A first test against experiment

NASA Astrophysics Data System (ADS)

Chan, Hong-Mo; Tsou, Sheung Tsun

2015-10-01

Apart from the qualitative features described in Paper I (Ref. 1), the renormalization group equation derived for the rotation of the fermion mass matrices are amenable to quantitative study. The equation depends on a coupling and a fudge factor and, on integration, on 3 integration constants. Its application to data analysis, however, requires the input from experiment of the heaviest generation masses mt, mb, mτ, mν3 all of which are known, except for mν3. Together then with the theta-angle in the QCD action, there are in all 7 real unknown parameters. Determining these 7 parameters by fitting to the experimental values of the masses mc, mμ, me, the CKM elements |Vus|, |Vub|, and the neutrino oscillation angle sin2θ 13, one can then calculate and compare with experiment the following 12 other quantities ms, mu/md, |Vud|, |Vcs|, |Vtb|, |Vcd|, |Vcb|, |Vts|, |Vtd|, J, sin22θ 12, sin22θ 23, and the results all agree reasonably well with data, often to within the stringent experimental error now achieved. Counting the predictions not yet measured by experiment, this means that 17 independent parameters of the standard model are now replaced by 7 in the FSM.

Properties of dynamic magnetic loss of ferrite

NASA Astrophysics Data System (ADS)

Saotome, Hideo; Azuma, Keisuke; Kizuka, Hiroki; Tanaka, Takuma

2018-05-01

The B-H loop of ferrite becomes narrower with a decrease in the excitation frequency. However, even at frequencies lower than 1 kHz, the B-H loop exhibits a certain minimum width, which is referred to as the (DC) hysteresis loop, and its area corresponds to the hysteresis loss. The dynamic magnetic loss is obtained by subtracting the hysteresis loss from the B-H loop area measured at a frequency above 1-10 kHz. The temperature characteristics of the hysteresis and dynamic magnetic losses are determined to be experimentally different, which suggests that the mechanism for the generation of dynamic magnetic loss is not exactly the same as that for the hysteresis loss. The dynamic magnetic loss is expressed using the dynamic magnetic loss parameter, which is a function of B and its time derivative, dB/dt. The dynamic magnetic loss parameter is measured under excitation with a rectangular waveform voltage. A ferrite core of TDK PC47 was used and the maximum magnetic flux density Bm, was set to 350 mT. The measured dynamic magnetic loss parameter was experimentally verified to be one of the intrinsic characteristics of ferrite and was also validated for cases of excitation with sinusoidal waveform voltages.

Quantification of whispering gallery mode spectrum variability in application to sensing nanobiophotonics

NASA Astrophysics Data System (ADS)

Saetchnikov, Anton; Skakun, Victor; Saetchnikov, Vladimir; Tcherniavskaia, Elina; Ostendorf, Andreas

2017-10-01

An approach for the automated whispering gallery mode (WGM) signal decomposition and its parameter estimation is discussed. The algorithm is based on the peak picking and can be applied for the preprocessing of the raw signal acquired from the multiplied WGM-based biosensing chips. Quantitative estimations representing physically meaningful parameters of the external disturbing factors on the WGM spectral shape are the output values. Derived parameters can be directly applied to the further deep qualitative and quantitative interpretations of the sensed disturbing factors. The algorithm is tested on both simulated and experimental data taken from the bovine serum albumin biosensing task. The proposed solution is expected to be a useful contribution to the preprocessing phase of the complete data analysis engine and is expected to push the WGM technology toward the real-live sensing nanobiophotonics.

A survey of oscillating flow in Stirling engine heat exchangers

NASA Technical Reports Server (NTRS)

Simon, Terrence W.; Seume, Jorge R.

1988-01-01

Similarity parameters for characterizing the effect of flow oscillation on wall shear stress, viscous dissipation, pressure drop and heat transfer rates are proposed. They are based on physical agruments and are derived by normalizing the governing equations. The literature on oscillating duct flows, regenerator and porous media flows is surveyed. The operating characteristics of the heat exchanger of eleven Stirling engines are discribed in terms of the similarity parameters. Previous experimental and analytical results are discussed in terms of these parameters and used to estimate the nature of the oscillating flow under engine operating conditions. The operating points for many of the modern Stirling engines are in or near the laminar to turbulent transition region. In several engines, working fluid does not pass entirely through heat exchangers during a cycle. Questions that need to be addressed by further research are identified.

Magnetic field induced switching of the antiferromagnetic order parameter in thin films of magnetoelectric chromia

NASA Astrophysics Data System (ADS)

Fallarino, Lorenzo; Berger, Andreas; Binek, Christian

2015-02-01

A Landau-theoretical approach is utilized to model the magnetic field induced reversal of the antiferromagnetic order parameter in thin films of magnetoelectric antiferromagnets. A key ingredient of this peculiar switching phenomenon is the presence of a robust spin polarized state at the surface of the antiferromagnetic films. Surface or boundary magnetization is symmetry allowed in magnetoelectric antiferromagnets and experimentally established for chromia thin films. It couples rigidly to the antiferromagnetic order parameter and its Zeeman energy creates a pathway to switch the antiferromagnet via magnetic field application. In the framework of a minimalist Landau free energy expansion, the temperature dependence of the switching field and the field dependence of the transition width are derived. Least-squares fits to magnetometry data of (0001 ) textured chromia thin films strongly support this model of the magnetic reversal mechanism.

Modeling electro-magneto-hydrodynamic thermo-fluidic transport of biofluids with new trend of fractional derivative without singular kernel

NASA Astrophysics Data System (ADS)

Abdulhameed, M.; Vieru, D.; Roslan, R.

2017-10-01

This paper investigates the electro-magneto-hydrodynamic flow of the non-Newtonian behavior of biofluids, with heat transfer, through a cylindrical microchannel. The fluid is acted by an arbitrary time-dependent pressure gradient, an external electric field and an external magnetic field. The governing equations are considered as fractional partial differential equations based on the Caputo-Fabrizio time-fractional derivatives without singular kernel. The usefulness of fractional calculus to study fluid flows or heat and mass transfer phenomena was proven. Several experimental measurements led to conclusion that, in such problems, the models described by fractional differential equations are more suitable. The most common time-fractional derivative used in Continuum Mechanics is Caputo derivative. However, two disadvantages appear when this derivative is used. First, the definition kernel is a singular function and, secondly, the analytical expressions of the problem solutions are expressed by generalized functions (Mittag-Leffler, Lorenzo-Hartley, Robotnov, etc.) which, generally, are not adequate to numerical calculations. The new time-fractional derivative Caputo-Fabrizio, without singular kernel, is more suitable to solve various theoretical and practical problems which involve fractional differential equations. Using the Caputo-Fabrizio derivative, calculations are simpler and, the obtained solutions are expressed by elementary functions. Analytical solutions of the biofluid velocity and thermal transport are obtained by means of the Laplace and finite Hankel transforms. The influence of the fractional parameter, Eckert number and Joule heating parameter on the biofluid velocity and thermal transport are numerically analyzed and graphic presented. This fact can be an important in Biochip technology, thus making it possible to use this analysis technique extremely effective to control bioliquid samples of nanovolumes in microfluidic devices used for biological analysis and medical diagnosis.

The influence of retraction agents on cytoskeleton reorganization and oxidative stress in primary human gingival fibroblasts (HGFs).

PubMed

Nowakowska, Danuta; Saczko, Jolanta; Bieżuńska-Kusiak, Katarzyna; Choromańska, Anna; Dubińska-Magiera, Magda; Ziętek, Marek; Kulbacka, Julita

2014-03-01

Contemporary gingival retraction chemicals are not without disagreeable side-effects; there appears to be no best gingival retraction agent. The aim of this research was to select the most biocompatible retraction agents based on examination of the parameters of oxidative stress in fibroblasts derived from human primary cell culture. In this in vitro study we evaluated parameters of oxidative stress after treatment with retraction agents. Visine, Afrin, Neosynephrin, Strazolin and Adrenaline were the commercial products studied as gingival retraction agents. Additionally we examined three experimental agents. We determined lipid peroxidation and protein damage and monitored changes in cellular cytoskeleton proteins. Proliferative and survival efficiency were also evaluated. Oxidative changes included by evaluated retraction agents were at the lowest level in the case of the experimental gels. Also cytoskeleton observations suggest that the experimental agents did not degrade the cellular structure of human gingival fibroblasts (HGFs). The current study was performed because of a need to project new nontoxic and save retraction agents for peridontological therapeutic usage. We suggest that the new investigational gels are most biocompatible with periodontal tissues and can be applied as new vasoconstrictor chemical retraction agents. Copyright © 2014 Elsevier Ltd. All rights reserved.

Fast Bayesian experimental design: Laplace-based importance sampling for the expected information gain

NASA Astrophysics Data System (ADS)

Beck, Joakim; Dia, Ben Mansour; Espath, Luis F. R.; Long, Quan; Tempone, Raúl

2018-06-01

In calculating expected information gain in optimal Bayesian experimental design, the computation of the inner loop in the classical double-loop Monte Carlo requires a large number of samples and suffers from underflow if the number of samples is small. These drawbacks can be avoided by using an importance sampling approach. We present a computationally efficient method for optimal Bayesian experimental design that introduces importance sampling based on the Laplace method to the inner loop. We derive the optimal values for the method parameters in which the average computational cost is minimized according to the desired error tolerance. We use three numerical examples to demonstrate the computational efficiency of our method compared with the classical double-loop Monte Carlo, and a more recent single-loop Monte Carlo method that uses the Laplace method as an approximation of the return value of the inner loop. The first example is a scalar problem that is linear in the uncertain parameter. The second example is a nonlinear scalar problem. The third example deals with the optimal sensor placement for an electrical impedance tomography experiment to recover the fiber orientation in laminate composites.

Fluctuation-dissipation relation and stationary distribution of an exactly solvable many-particle model for active biomatter far from equilibrium.

PubMed

Netz, Roland R

2018-05-14

An exactly solvable, Hamiltonian-based model of many massive particles that are coupled by harmonic potentials and driven by stochastic non-equilibrium forces is introduced. The stationary distribution and the fluctuation-dissipation relation are derived in closed form for the general non-equilibrium case. Deviations from equilibrium are on one hand characterized by the difference of the obtained stationary distribution from the Boltzmann distribution; this is possible because the model derives from a particle Hamiltonian. On the other hand, the difference between the obtained non-equilibrium fluctuation-dissipation relation and the standard equilibrium fluctuation-dissipation theorem allows us to quantify non-equilibrium in an alternative fashion. Both indicators of non-equilibrium behavior, i.e., deviations from the Boltzmann distribution and deviations from the equilibrium fluctuation-dissipation theorem, can be expressed in terms of a single non-equilibrium parameter α that involves the ratio of friction coefficients and random force strengths. The concept of a non-equilibrium effective temperature, which can be defined by the relation between fluctuations and the dissipation, is by comparison with the exactly derived stationary distribution shown not to hold, even if the effective temperature is made frequency dependent. The analysis is not confined to close-to-equilibrium situations but rather is exact and thus holds for arbitrarily large deviations from equilibrium. Also, the suggested harmonic model can be obtained from non-linear mechanical network systems by an expansion in terms of suitably chosen deviatory coordinates; the obtained results should thus be quite general. This is demonstrated by comparison of the derived non-equilibrium fluctuation dissipation relation with experimental data on actin networks that are driven out of equilibrium by energy-consuming protein motors. The comparison is excellent and allows us to extract the non-equilibrium parameter α from experimental spectral response and fluctuation data.

Fluctuation-dissipation relation and stationary distribution of an exactly solvable many-particle model for active biomatter far from equilibrium

NASA Astrophysics Data System (ADS)

Netz, Roland R.

2018-05-01

An exactly solvable, Hamiltonian-based model of many massive particles that are coupled by harmonic potentials and driven by stochastic non-equilibrium forces is introduced. The stationary distribution and the fluctuation-dissipation relation are derived in closed form for the general non-equilibrium case. Deviations from equilibrium are on one hand characterized by the difference of the obtained stationary distribution from the Boltzmann distribution; this is possible because the model derives from a particle Hamiltonian. On the other hand, the difference between the obtained non-equilibrium fluctuation-dissipation relation and the standard equilibrium fluctuation-dissipation theorem allows us to quantify non-equilibrium in an alternative fashion. Both indicators of non-equilibrium behavior, i.e., deviations from the Boltzmann distribution and deviations from the equilibrium fluctuation-dissipation theorem, can be expressed in terms of a single non-equilibrium parameter α that involves the ratio of friction coefficients and random force strengths. The concept of a non-equilibrium effective temperature, which can be defined by the relation between fluctuations and the dissipation, is by comparison with the exactly derived stationary distribution shown not to hold, even if the effective temperature is made frequency dependent. The analysis is not confined to close-to-equilibrium situations but rather is exact and thus holds for arbitrarily large deviations from equilibrium. Also, the suggested harmonic model can be obtained from non-linear mechanical network systems by an expansion in terms of suitably chosen deviatory coordinates; the obtained results should thus be quite general. This is demonstrated by comparison of the derived non-equilibrium fluctuation dissipation relation with experimental data on actin networks that are driven out of equilibrium by energy-consuming protein motors. The comparison is excellent and allows us to extract the non-equilibrium parameter α from experimental spectral response and fluctuation data.

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.

In Silico and in Vitro Modeling of Hepatocyte Drug Transport Processes: Importance of ABCC2 Expression Levels in the Disposition of CarboxydichloroflurosceinS⃞

PubMed Central

Howe, Katharine; Gibson, G. Gordon; Coleman, Tanya; Plant, Nick

2009-01-01

The impact of transport proteins in the disposition of chemicals is becoming increasingly evident. Alteration in disposition can cause altered pharmacokinetic and pharmacodynamic parameters, potentially leading to reduced efficacy or overt toxicity. We have developed a quantitative in silico model, based upon literature and experimentally derived data, to model the disposition of carboxydichlorofluroscein (CDF), a substrate for the SLCO1A/B and ABCC subfamilies of transporters. Kinetic parameters generated by the in silico model closely match both literature and experimentally derived kinetic values, allowing this model to be used for the examination of transporter action in primary rat hepatocytes. In particular, we show that the in silico model is suited to the rapid, accurate determination of Ki values, using 3-[[3-[2-(7-chloroquinolin-2-yl)vinyl]phenyl]-(2-dimethylcarbamoylethylsulfanyl)methylsulfanyl] propionic acid (MK571) as a prototypical pan-ABCC inhibitor. In vitro-derived data are often used to predict in vivo response, and we have examined how differences in protein expression levels between these systems may affect chemical disposition. We show that ABCC2 and ABCC3 are overexpressed in sandwich culture hepatocytes by 3.5- and 2.3-fold, respectively, at the protein level. Correction for this in markedly different disposition of CDF, with the area under the concentration versus time curve and Cmax of intracellular CDF increasing by 365 and 160%, respectively. Finally, using kinetic simulations we show that ABCC2 represents a fragile node within this pathway, with alterations in ABCC2 having the most prominent effects on both the Km and Vmax through the pathway. This is the first demonstration of the utility of modeling approaches to estimate the impact of drug transport processes on chemical disposition. PMID:19022944

Investigation of approximate models of experimental temperature characteristics of machines

NASA Astrophysics Data System (ADS)

Parfenov, I. V.; Polyakov, A. N.

2018-05-01

This work is devoted to the investigation of various approaches to the approximation of experimental data and the creation of simulation mathematical models of thermal processes in machines with the aim of finding ways to reduce the time of their field tests and reducing the temperature error of the treatments. The main methods of research which the authors used in this work are: the full-scale thermal testing of machines; realization of various approaches at approximation of experimental temperature characteristics of machine tools by polynomial models; analysis and evaluation of modelling results (model quality) of the temperature characteristics of machines and their derivatives up to the third order in time. As a result of the performed researches, rational methods, type, parameters and complexity of simulation mathematical models of thermal processes in machine tools are proposed.

Lowest energy Frenkel and charge transfer exciton intermixing in one-dimensional copper phthalocyanine molecular lattice

NASA Astrophysics Data System (ADS)

Bondarev, I. V.; Popescu, A.; Younts, R. A.; Hoffman, B.; McAfee, T.; Dougherty, D. B.; Gundogdu, K.; Ade, H. W.

2016-11-01

We report the results of the combined experimental and theoretical studies of the low-lying exciton states in crystalline copper phthalocyanine. We derive the eigen energy spectrum for the two lowest intramolecular Frenkel excitons coupled to the intermolecular charge transfer exciton state and compare it with temperature dependent optical absorption spectra measured experimentally, to obtain the parameters of the Frenkel-charge-transfer exciton intermixing. The two Frenkel exciton states are spaced apart by 0.26 eV, and the charge transfer exciton state is 50 meV above the lowest Frenkel exciton. Both Frenkel excitons are strongly mixed with the charge transfer exciton, showing the coupling constant 0.17 eV which agrees with earlier experimental measurements. These results can be used for the proper interpretation of the physical properties of crystalline phthalocyanines.

Turbulent eddy diffusion models in exposure assessment - Determination of the eddy diffusion coefficient.

PubMed

Shao, Yuan; Ramachandran, Sandhya; Arnold, Susan; Ramachandran, Gurumurthy

2017-03-01

The use of the turbulent eddy diffusion model and its variants in exposure assessment is limited due to the lack of knowledge regarding the isotropic eddy diffusion coefficient, D T . But some studies have suggested a possible relationship between D T and the air changes per hour (ACH) through a room. The main goal of this study was to accurately estimate D T for a range of ACH values by minimizing the difference between the concentrations measured and predicted by eddy diffusion model. We constructed an experimental chamber with a spatial concentration gradient away from the contaminant source, and conducted 27 3-hr long experiments using toluene and acetone under different air flow conditions (0.43-2.89 ACHs). An eddy diffusion model accounting for chamber boundary, general ventilation, and advection was developed. A mathematical expression for the slope based on the geometrical parameters of the ventilation system was also derived. There is a strong linear relationship between D T and ACH, providing a surrogate parameter for estimating D T in real-life settings. For the first time, a mathematical expression for the relationship between D T and ACH has been derived that also corrects for non-ideal conditions, and the calculated value of the slope between these two parameters is very close to the experimentally determined value. The values of D T obtained from the experiments are generally consistent with values reported in the literature. They are also independent of averaging time of measurements, allowing for comparison of values obtained from different measurement settings. These findings make the use of turbulent eddy diffusion models for exposure assessment in workplace/indoor environments more practical.

Quantum theory of atoms in molecules charge-charge flux-dipole flux models for the infrared intensities of X(2)CY (X = H, F, Cl; Y = O, S) molecules.

PubMed

Faria, Sergio H D M; da Silva, João Viçozo; Haiduke, Roberto L A; Vidal, Luciano N; Vazquez, Pedro A M; Bruns, Roy E

2007-08-16

The molecular dipole moments, their derivatives, and the fundamental IR intensities of the X2CY (X = H, F, Cl; Y = O, S) molecules are determined from QTAIM atomic charges and dipoles and their fluxes at the MP2/6-311++G(3d,3p) level. Root-mean-square errors of +/-0.03 D and +/-1.4 km mol(-1) are found for the molecular dipole moments and fundamental IR intensities calculated using quantum theory of atoms in molecules (QTAIM) parameters when compared with those obtained directly from the MP2/6-311++G(3d,3p) calculations and +/-0.05 D and 51.2 km mol(-1) when compared with the experimental values. Charge (C), charge flux (CF), and dipole flux (DF) contributions are reported for all the normal vibrations of these molecules. A large negative correlation coefficient of -0.83 is calculated between the charge flux and dipole flux contributions and indicates that electronic charge transfer from one side of the molecule to the other during vibrations is accompanied by a relaxation effect with electron density polarization in the opposite direction. The characteristic substituent effect that has been observed for experimental infrared intensity parameters and core electron ionization energies has been applied to the CCFDF/QTAIM parameters of F2CO, Cl2CO, F2CS, and Cl2CS. The individual atomic charge, atomic charge flux, and atomic dipole flux contributions are seen to obey the characteristic substituent effect equation just as accurately as the total dipole moment derivative. The CH, CF, and CCl stretching normal modes of these molecules are shown to have characteristic sets of charge, charge flux, and dipole flux contributions.

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.

Estimation of settling velocity of sediment particles in estuarine and coastal waters

NASA Astrophysics Data System (ADS)

Nasiha, Hussain J.; Shanmugam, Palanisamy

2018-04-01

A model for estimating the settling velocity of sediment particles (spherical and non-spherical) in estuarine and coastal waters is developed and validated using experimental data. The model combines the physical, optical and hydrodynamic properties of the particles and medium to estimate the sediment settling velocity. The well-known Stokes law is broadened to account for the influencing factors of settling velocity such as particle size, shape and density. To derive the model parameters, laboratory experiments were conducted using natural flaky seashells, spherical beach sands and ball-milled seashell powders. Spectral light backscattering measurements of settling particles in a water tank were made showing a distinct optical feature with a peak shifting from 470-490 nm to 500-520 nm for particle populations from spherical to flaky grains. This significant optical feature was used as a proxy to make a shape determination in the present model. Other parameters experimentally determined included specific gravity (ΔSG) , Corey shape factor (CSF) , median grain diameter (D50) , drag coefficient (Cd) and Reynolds number (Re) . The CSF values considered ranged from 0.2 for flaky to 1.0 for perfectly spherical grains and Reynolds numbers from 2.0 to 105 for the laminar to turbulent flow regimes. The specific gravity of submerged particles was optically derived and used along with these parameters to estimate the sediment settling velocity. Comparison with the experiment data showed that the present model estimated settling velocities of spherical and non-spherical particles that were closely consistent with the measured values. Findings revealed that for a given D50, the flaky particles caused a greater decrease in settling velocity than the spherical particles which suggests that the particle shape factor has a profound role in influencing the sediment settling velocity and drag coefficients, especially in transitional and turbulent flow regimes. The present model can be easily adopted for various scientific and operational applications since the required parameters are readily measurable with the commercially available instrumentations.

Data-Derived Modeling Characterizes Plasticity of MAPK Signaling in Melanoma

PubMed Central

Bernardo-Faura, Marti; Massen, Stefan; Falk, Christine S.; Brady, Nathan R.; Eils, Roland

2014-01-01

The majority of melanomas have been shown to harbor somatic mutations in the RAS-RAF-MEK-MAPK and PI3K-AKT pathways, which play a major role in regulation of proliferation and survival. The prevalence of these mutations makes these kinase signal transduction pathways an attractive target for cancer therapy. However, tumors have generally shown adaptive resistance to treatment. This adaptation is achieved in melanoma through its ability to undergo neovascularization, migration and rearrangement of signaling pathways. To understand the dynamic, nonlinear behavior of signaling pathways in cancer, several computational modeling approaches have been suggested. Most of those models require that the pathway topology remains constant over the entire observation period. However, changes in topology might underlie adaptive behavior to drug treatment. To study signaling rearrangements, here we present a new approach based on Fuzzy Logic (FL) that predicts changes in network architecture over time. This adaptive modeling approach was used to investigate pathway dynamics in a newly acquired experimental dataset describing total and phosphorylated protein signaling over four days in A375 melanoma cell line exposed to different kinase inhibitors. First, a generalized strategy was established to implement a parameter-reduced FL model encoding non-linear activity of a signaling network in response to perturbation. Next, a literature-based topology was generated and parameters of the FL model were derived from the full experimental dataset. Subsequently, the temporal evolution of model performance was evaluated by leaving time-defined data points out of training. Emerging discrepancies between model predictions and experimental data at specific time points allowed the characterization of potential network rearrangement. We demonstrate that this adaptive FL modeling approach helps to enhance our mechanistic understanding of the molecular plasticity of melanoma. PMID:25188314

New methodology for mechanical characterization of human superficial facial tissue anisotropic behaviour in vivo.

PubMed

Then, C; Stassen, B; Depta, K; Silber, G

2017-07-01

Mechanical characterization of human superficial facial tissue has important applications in biomedical science, computer assisted forensics, graphics, and consumer goods development. Specifically, the latter may include facial hair removal devices. Predictive accuracy of numerical models and their ability to elucidate biomechanically relevant questions depends on the acquisition of experimental data and mechanical tissue behavior representation. Anisotropic viscoelastic behavioral characterization of human facial tissue, deformed in vivo with finite strain, however, is sparse. Employing an experimental-numerical approach, a procedure is presented to evaluate multidirectional tensile properties of superficial tissue layers of the face in vivo. Specifically, in addition to stress relaxation, displacement-controlled multi-step ramp-and-hold protocols were performed to separate elastic from inelastic properties. For numerical representation, an anisotropic hyperelastic material model in conjunction with a time domain linear viscoelasticity formulation with Prony series was employed. Model parameters were inversely derived, employing finite element models, using multi-criteria optimization. The methodology provides insight into mechanical superficial facial tissue properties. Experimental data shows pronounced anisotropy, especially with large strain. The stress relaxation rate does not depend on the loading direction, but is strain-dependent. Preconditioning eliminates equilibrium hysteresis effects and leads to stress-strain repeatability. In the preconditioned state tissue stiffness and hysteresis insensitivity to strain rate in the applied range is evident. The employed material model fits the nonlinear anisotropic elastic results and the viscoelasticity model reasonably reproduces time-dependent results. Inversely deduced maximum anisotropic long-term shear modulus of linear elasticity is G ∞,max aniso =2.43kPa and instantaneous initial shear modulus at an applied rate of ramp loading is G 0,max aniso =15.38kPa. Derived mechanical model parameters constitute a basis for complex skin interaction simulation. Copyright © 2017. Published by Elsevier Ltd.

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

de Hatten, Xavier; Cournia, Zoe; Huc, Ivan

The increasing importance of hydrogenase enzymes in the new energy research field has led us to examine the structure and dynamics of potential hydrogenase mimics, based on a ferrocene-peptide scaffold, using molecular dynamics (MD) simulations. To enable this MD study, a molecular mechanics force field for ferrocene-bearing peptides was developed and implemented in the CHARMM simulation package, thus extending the usefulness of the package into peptide-bioorganometallic chemistry. Using the automated frequency-matching method (AFMM), optimized intramolecular force-field parameters were generated through quantum chemical reference normal modes. The partial charges for ferrocene were derived by fitting point charges to quantum-chemically computed electrostaticmore » potentials. The force field was tested against experimental X-ray crystal structures of dipeptide derivatives of ferrocene-1,1'-dicarboxylic acid. The calculations reproduce accurately the molecular geometries, including the characteristic C{sub 2}-symmetrical intramolecular hydrogen-bonding pattern, that were stable over 0.1 {micro}s MD simulations. The crystal packing properties of ferrocene-1-(D)alanine-(D)proline-1'-(D)alanine-(D)proline were also accurately reproduced. The lattice parameters of this crystal were conserved during a 0.1 {micro}s MD simulation and match the experimental values almost exactly. Simulations of the peptides in dichloromethane are also in good agreement with experimental NMR and circular dichroism (CD) data in solution. The developed force field was used to perform MD simulations on novel, as yet unsynthesized peptide fragments that surround the active site of [Ni-Fe] hydrogenase. The results of this simulation lead us to propose an improved design for synthetic peptide-based hydrogenase models. The presented MD simulation results of metallocenes thereby provide a convincing validation of our proposal to use ferrocene-peptides as minimal enzyme mimics.« less

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

De Hatten, Xavier; Cournia, Zoe; Smith, Jeremy C

The increasing importance of hydrogenase enzymes in the new energy research field has led us to examine the structure and dynamics of potential hydrogenase mimics, based on a ferrocene-peptide scaffold, using molecular dynamics (MD) simulations. To enable this MD study, a molecular mechanics force field for ferrocene-bearing peptides was developed and implemented in the CHARMM simulation package, thus extending the usefulness of the package into peptide-bioorganometallic chemistry. Using the automated frequency-matching method (AFMM), optimized intramolecular force-field parameters were generated through quantum chemical reference normal modes. The partial charges for ferrocene were derived by fitting point charges to quantum-chemically computed electrostaticmore » potentials. The force field was tested against experimental X-ray crystal structures of dipeptide derivatives of ferrocene-1,1{prime}-dicarboxylic acid. The calculations reproduce accurately the molecular geometries, including the characteristic C2-symmetrical intramolecular hydrogen-bonding pattern, that were stable over 0.1{micro}s MD simulations. The crystal packing properties of ferrocene-1-(D)alanine-(D)proline{prime}-1-(D)alanine-(D)proline were also accurately reproduced. The lattice parameters of this crystal were conserved during a 0.1 s MD simulation and match the experimental values almost exactly. Simulations of the peptides in dichloromethane are also in good agreement with experimental NMR and circular dichroism (CD) data in solution. The developed force field was used to perform MD simulations on novel, as yet unsynthesized peptide fragments that surround the active site of [Ni-Fe] hydrogenase. The results of this simulation lead us to propose an improved design for synthetic peptide-based hydrogenase models. The presented MD simulation results of metallocenes thereby provide a convincing validation of our proposal to use ferrocene-peptides as minimal enzyme mimics.« less

Protein Dynamics from NMR: The Slowly Relaxing Local Structure Analysis Compared with Model-Free Analysis

PubMed Central

Meirovitch, Eva; Shapiro, Yury E.; Polimeno, Antonino; Freed, Jack H.

2009-01-01

15N-1H spin relaxation is a powerful method for deriving information on protein dynamics. The traditional method of data analysis is model-free (MF), where the global and local N-H motions are independent and the local geometry is simplified. The common MF analysis consists of fitting single-field data. The results are typically field-dependent, and multi-field data cannot be fit with standard fitting schemes. Cases where known functional dynamics has not been detected by MF were identified by us and others. Recently we applied to spin relaxation in proteins the Slowly Relaxing Local Structure (SRLS) approach which accounts rigorously for mode-mixing and general features of local geometry. SRLS was shown to yield MF in appropriate asymptotic limits. We found that the experimental spectral density corresponds quite well to the SRLS spectral density. The MF formulae are often used outside of their validity ranges, allowing small data sets to be force-fitted with good statistics but inaccurate best-fit parameters. This paper focuses on the mechanism of force-fitting and its implications. It is shown that MF force-fits the experimental data because mode-mixing, the rhombic symmetry of the local ordering and general features of local geometry are not accounted for. Combined multi-field multi-temperature data analyzed by MF may lead to the detection of incorrect phenomena, while conformational entropy derived from MF order parameters may be highly inaccurate. On the other hand, fitting to more appropriate models can yield consistent physically insightful information. This requires that the complexity of the theoretical spectral densities matches the integrity of the experimental data. As shown herein, the SRLS densities comply with this requirement. PMID:16821820

Modeling and Parameter Estimation of Spacecraft Fuel Slosh with Diaphragms Using Pendulum Analogs

NASA Technical Reports Server (NTRS)

Chatman, Yadira; Gangadharan, Sathya; Schlee, Keith; Ristow, James; Suderman, James; Walker, Charles; Hubert, Carl

2007-01-01

Prediction and control of liquid slosh in moving containers is an important consideration in the design of spacecraft and launch vehicle control systems. Even with modern computing systems, CFD type simulations are not fast enough to allow for large scale Monte Carlo analyses of spacecraft and launch vehicle dynamic behavior with slosh included. It is still desirable to use some type of simplified mechanical analog for the slosh to shorten computation time. Analytic determination of the slosh analog parameters has met with mixed success and is made even more difficult by the introduction of propellant management devices such as elastomeric diaphragms. By subjecting full-sized fuel tanks with actual flight fuel loads to motion similar to that experienced in flight and measuring the forces experienced by the tanks, these parameters can be determined experimentally. Currently, the identification of the model parameters is a laborious trial-and-error process in which the hand-derived equations of motion for the mechanical analog are evaluated and their results compared with the experimental results. This paper will describe efforts by the university component of a team comprised of NASA's Launch Services Program, Embry Riddle Aeronautical University, Southwest Research Institute and Hubert Astronautics to improve the accuracy and efficiency of modeling techniques used to predict these types of motions. Of particular interest is the effect of diaphragms and bladders on the slosh dynamics and how best to model these devices. The previous research was an effort to automate the process of slosh model parameter identification using a MATLAB/SimMechanics-based computer simulation. These results are the first step in applying the same computer estimation to a full-size tank and vehicle propulsion system. The introduction of diaphragms to this experimental set-up will aid in a better and more complete prediction of fuel slosh characteristics and behavior. Automating the parameter identification process will save time and thus allow earlier identification of potential vehicle performance problems.

Task-space separation principle: a force-field approach to motion planning for redundant manipulators.

PubMed

Tommasino, Paolo; Campolo, Domenico

2017-02-03

In this work, we address human-like motor planning in redundant manipulators. Specifically, we want to capture postural synergies such as Donders' law, experimentally observed in humans during kinematically redundant tasks, and infer a minimal set of parameters to implement similar postural synergies in a kinematic model. For the model itself, although the focus of this paper is to solve redundancy by implementing postural strategies derived from experimental data, we also want to ensure that such postural control strategies do not interfere with other possible forms of motion control (in the task-space), i.e. solving the posture/movement problem. The redundancy problem is framed as a constrained optimization problem, traditionally solved via the method of Lagrange multipliers. The posture/movement problem can be tackled via the separation principle which, derived from experimental evidence, posits that the brain processes static torques (i.e. posture-dependent, such as gravitational torques) separately from dynamic torques (i.e. velocity-dependent). The separation principle has traditionally been applied at a joint torque level. Our main contribution is to apply the separation principle to Lagrange multipliers, which act as task-space force fields, leading to a task-space separation principle. In this way, we can separate postural control (implementing Donders' law) from various types of tasks-space movement planners. As an example, the proposed framework is applied to the (redundant) task of pointing with the human wrist. Nonlinear inverse optimization (NIO) is used to fit the model parameters and to capture motor strategies displayed by six human subjects during pointing tasks. The novelty of our NIO approach is that (i) the fitted motor strategy, rather than raw data, is used to filter and down-sample human behaviours; (ii) our framework is used to efficiently simulate model behaviour iteratively, until it converges towards the experimental human strategies.

Incorporation of experimentally derived friction laws in numerical simulations of earthquake generated tsunamis

NASA Astrophysics Data System (ADS)

Murphy, Shane; Spagnuolo, Elena; Lorito, Stefano; Di Toro, Giulio; Scala, Antonio; Festa, Gaetano; Nielsen, Stefan; Piatanesi, Alessio; Romano, Fabrizio; Aretusini, Stefano

2016-04-01

Seismological, tsunami and geodetic observations have shown that subduction zones are complex systems where the properties of earthquake rupture vary with depth. For example nucleation and high frequency radiation generally occur at depth but low frequency radiation and large tsunami-genic slip appear to occur in the shallow crustal depth. Numerical simulations used to describe these features predominantly use standardised theoretical equations or experimental observations often assuming that their validity extends to all slip-rates, lithologies and tectonic environments. However recent rotary-shear experiments performed on a range of diverse materials and experimental conditions highlighted the large variability of the evolution of friction during slipping pointing to a more complex relationship between material type, slip rate and normal stress. Simulating dynamic rupture using a 2D spectral element methodology on a Tohoku like fault, we apply experimentally derived friction laws (i.e. thermal slip distance friction law, Di Toro et al. 2011) Choice of parameters for the friction law are based on expected material type (e.g. cohesive and non-cohesive clay rich material representative of an accretionary wedge), the normal stress which is controlled by the interaction between the regional stress field and the fault geometry. The shear stress distribution on the fault plane is fractal with the yield stress dependent on the static coefficient of friction and the normal stress, parameters that are dependent on the material type and geometry. We use metrics such as the slip distribution, ground motion and fracture energy to explore the effect of frictional behaviour, fault geometry and stress perturbations and its potential role in tsunami generation. Preliminary results will be presented. This research is funded by the European Union's Seventh Framework Programme (FP7/2007-2013) under grant agreement n° 603839 (Project ASTARTE - Assessment, Strategy and Risk Reduction for Tsunamis in Europe) and by the ERC CoG NOFEAR project 614705

High-resolution spectroscopy and quantum-defect model for the gerade triplet np and nf Rydberg states of He{sub 2}

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

Sprecher, D.; Liu, J.; Krähenmann, T.

2014-02-14

Photoionization spectra and Rydberg-state-resolved threshold-ionization spectra of the gerade triplet np Rydberg states of {sup 4}He{sub 2} located in the vicinity of the X{sup +2}Σ{sub u}{sup +}(ν{sup +} =0) ionization threshold were recorded from the 2sσa{sup 3}Σ{sub u}{sup +} metastable state. An accuracy of 0.01 cm{sup −1} was achieved for the experimental term values of the observed Rydberg states. The data were combined with spectroscopic data on low-lying triplet np and nf Rydberg states from the literature to derive energy- and internuclear-distance-dependent eigenquantum-defect parameters of multichannel quantum-defect theory (MQDT). The MQDT calculations reproduce the experimental data within their experimental uncertainties andmore » enabled the derivation of potential-energy curves for the lowest triplet p Rydberg states (n = 2–5) of He{sub 2}. The eigenquantum-defect parameters describing the p -f interaction were found to be larger than 0.002 at the energies corresponding to the high-n Rydberg states, so that the p -f interaction plays an important role in the autoionization dynamics of np Rydberg states with ν{sup +} = 0. By extrapolating the experimental term values of triplet np Rydberg states of {sup 4}He{sub 2} in the range of principal quantum number n between 87 and 110, the positions of the (ν{sup +} = 0, N{sup +} = 3) and (ν{sup +} = 0, N{sup +} = 5) levels of the ground state of {sup 4}He{sub 2}{sup +} were determined to lie 70.937(3) cm{sup −1} and 198.369(6) cm{sup −1}, respectively, above the (ν{sup +} = 0, N{sup +} = 1) ground rotational level.« less

Investigation of detection limits for solutes in water measured by laser raman spectrometry

USGS Publications Warehouse

Goldberg, M.C.

1977-01-01

The influence of experimental parameters on detection sensitivity was determined for laser Raman analysis of dissolved solutes in water. Individual solutions of nitrate, sulfate, carbonate, bicarbonate, monohydrogen phosphate, dihydrogen phosphate, acetate ion, and acetic acid were measured. An equation is derived which expresses the signal-to-noise ratio in terms of solute concentration, measurement time, spectral slit width, laser power fluctuations, and solvent background intensity. Laser beam intensity fluctuations at the sample and solvent background intensity are the most important limiting factors.

Calculation of Hamaker constants in non-aqueous fluid media

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

BELL,NELSON S.; DIMOS,DUANE B.

2000-05-09

Calculations of the Hamaker constants representing the van der Waals interactions between conductor, resistor and dielectric materials are performed using Lifshitz theory. The calculation of the parameters for the Ninham-Parsegian relationship for several non-aqueous liquids has been derived based on literature dielectric data. Discussion of the role of van der Waals forces in the dispersion of particles is given for understanding paste formulation. Experimental measurements of viscosity are presented to show the role of dispersant truncation of attractive van der Waals forces.

Modeling of impulsive propellant reorientation

NASA Technical Reports Server (NTRS)

Hochstein, John I.; Patag, Alfredo E.; Chato, David J.

1988-01-01

The impulsive propellant reorientation process is modeled using the (Energy Calculations for Liquid Propellants in a Space Environment (ECLIPSE) code. A brief description of the process and the computational model is presented. Code validation is documented via comparison to experimentally derived data for small scale tanks. Predictions of reorientation performance are presented for two tanks designed for use in flight experiments and for a proposed full scale OTV tank. A new dimensionless parameter is developed to correlate reorientation performance in geometrically similar tanks. Its success is demonstrated.

Statistical Origin of the Meyer-Neldel Rule in Amorphous Semiconductor Thin Film Transistors

NASA Astrophysics Data System (ADS)

Kikuchi, Minoru

1990-09-01

The origin of the Meyer-Neldel (MN) rule [G0{\\propto}\\exp (AEσ)] in the dc conductance of amorphous semiconductor thin-film transistors (TFT) is investigated based on the statistical model. We analyzed the temperature derivative of the band bending energy eVs(T) at the semiconductor interface as a function of Vs. It is shown that the condition for the validity of the rule, i.e., the linearity of the derivative deVs/dkT to Vs, certainly holds as a natural consequence of the interplay between the steep tail states and the low gap density of states spectrum. An expression is derived which relates the parameter A in the rule to the gap states spectrum. Model calculations show a magnitude of A in fair agreement with the experimental observations. The effects of the Fermi level position and the magnitude of the midgap density of states are also discussed.

An Empirical Human Controller Model for Preview Tracking Tasks.

PubMed

van der El, Kasper; Pool, Daan M; Damveld, Herman J; van Paassen, Marinus Rene M; Mulder, Max

2016-11-01

Real-life tracking tasks often show preview information to the human controller about the future track to follow. The effect of preview on manual control behavior is still relatively unknown. This paper proposes a generic operator model for preview tracking, empirically derived from experimental measurements. Conditions included pursuit tracking, i.e., without preview information, and tracking with 1 s of preview. Controlled element dynamics varied between gain, single integrator, and double integrator. The model is derived in the frequency domain, after application of a black-box system identification method based on Fourier coefficients. Parameter estimates are obtained to assess the validity of the model in both the time domain and frequency domain. Measured behavior in all evaluated conditions can be captured with the commonly used quasi-linear operator model for compensatory tracking, extended with two viewpoints of the previewed target. The derived model provides new insights into how human operators use preview information in tracking tasks.

Electronic structure of LiCoO2 thin films: A combined photoemission spectroscopy and density functional theory study

NASA Astrophysics Data System (ADS)

Ensling, David; Thissen, Andreas; Laubach, Stefan; Schmidt, Peter C.; Jaegermann, Wolfram

2010-11-01

The electronic properties of LiCoO2 have been studied by theoretical band-structure calculations (using density functional theory) and experimental methods (photoemission). Synchrotron-induced photoelectron spectroscopy, resonant photoemission spectroscopy (ResPES), and soft x-ray absorption (XAS) have been applied to investigate the electronic structure of both occupied and unoccupied states. High-quality PES spectra were obtained from stoichiometric and highly crystalline LiCoO2 thin films deposited “in situ” by rf magnetron sputtering. An experimental approach of separating oxygen- and cobalt-derived (final) states by ResPES in the valence-band region is presented. The procedure takes advantage of an antiresonant behavior of cobalt-derived states at the 3p-3d excitation threshold. Information about the unoccupied density of states has been obtained by OK XAS. The structure of the CoL absorption edge is compared to semiempirical charge-transfer multiplet calculations. The experimental results are furthermore compared with band-structure calculations considering three different exchange potentials [generalized gradient approximation (GGA), using a nonlocal Hubbard U (GGA+U) and using a hybrid functional (Becke, three-parameter, Lee-Yang-Parr [B3LYP])]. For these different approaches total density of states and partial valence-band density of states have been investigated. The best qualitative agreement with experimental results has been obtained by using a GGA+U functional with U=2.9eV .

Prediction of Layer Thickness in Molten Borax Bath with Genetic Evolutionary Programming

NASA Astrophysics Data System (ADS)

Taylan, Fatih

2011-04-01

In this study, the vanadium carbide coating in molten borax bath process is modeled by evolutionary genetic programming (GEP) with bath composition (borax percentage, ferro vanadium (Fe-V) percentage, boric acid percentage), bath temperature, immersion time, and layer thickness data. Five inputs and one output data exist in the model. The percentage of borax, Fe-V, and boric acid, temperature, and immersion time parameters are used as input data and the layer thickness value is used as output data. For selected bath components, immersion time, and temperature variables, the layer thicknesses are derived from the mathematical expression. The results of the mathematical expressions are compared to that of experimental data; it is determined that the derived mathematical expression has an accuracy of 89%.

Evaluating the environmental parameters that determine aerobic biodegradation half-lives of pesticides in soil with a multivariable approach.

PubMed

Wang, Yuxin; Lai, Adelene; Latino, Diogo; Fenner, Kathrin; Helbling, Damian E

2018-06-14

Aerobic biodegradation half-lives (half-lives) are key parameters used to evaluate pesticide persistence in soil. However, half-life estimates for individual pesticides often span several orders of magnitude, reflecting the impact that various environmental or experimental parameters have on half-lives in soil. In this work, we collected literature-reported half-lives for eleven pesticides along with associated metadata describing the environmental or experimental conditions under which they were derived. We then developed a multivariable framework to discover relationships between the half-lives and associated metadata. We first compared data for the herbicide atrazine collected from 95 laboratory and 65 field studies. We discovered that atrazine application history and soil texture were the parameters that have the largest influence on the observed half-lives in both types of studies. We then extended the analysis to include ten additional pesticides with data collected exclusively from laboratory studies. We found that, when data were available, pesticide application history and biomass concentrations were always positively associated with half-lives. The relevance of other parameters varied among the pesticides, but in some cases the variability could be explained by the physicochemical properties of the pesticides. For example, we found that the relative significance of the organic carbon content of soil for determining half-lives depends on the relative solubility of the pesticide. Altogether, our analyses highlight the reciprocal influence of both environmental parameters and intrinsic physicochemical properties for determining half-lives in soil. Copyright © 2018 Elsevier Ltd. All rights reserved.

Calculation of Derivative Thermodynamic Hydration and Aqueous Partial Molar Properties of Ions Based on Atomistic Simulations.

PubMed

Dahlgren, Björn; Reif, Maria M; Hünenberger, Philippe H; Hansen, Niels

2012-10-09

The raw ionic solvation free energies calculated on the basis of atomistic (explicit-solvent) simulations are extremely sensitive to the boundary conditions and treatment of electrostatic interactions used during these simulations. However, as shown recently [Kastenholz, M. A.; Hünenberger, P. H. J. Chem. Phys.2006, 124, 224501 and Reif, M. M.; Hünenberger, P. H. J. Chem. Phys.2011, 134, 144104], the application of an appropriate correction scheme allows for a conversion of the methodology-dependent raw data into methodology-independent results. In this work, methodology-independent derivative thermodynamic hydration and aqueous partial molar properties are calculated for the Na(+) and Cl(-) ions at P° = 1 bar and T(-) = 298.15 K, based on the SPC water model and on ion-solvent Lennard-Jones interaction coefficients previously reoptimized against experimental hydration free energies. The hydration parameters considered are the hydration free energy and enthalpy. The aqueous partial molar parameters considered are the partial molar entropy, volume, heat capacity, volume-compressibility, and volume-expansivity. Two alternative calculation methods are employed to access these properties. Method I relies on the difference in average volume and energy between two aqueous systems involving the same number of water molecules, either in the absence or in the presence of the ion, along with variations of these differences corresponding to finite pressure or/and temperature changes. Method II relies on the calculation of the hydration free energy of the ion, along with variations of this free energy corresponding to finite pressure or/and temperature changes. Both methods are used considering two distinct variants in the application of the correction scheme. In variant A, the raw values from the simulations are corrected after the application of finite difference in pressure or/and temperature, based on correction terms specifically designed for derivative parameters at P° and T(-). In variant B, these raw values are corrected prior to differentiation, based on corresponding correction terms appropriate for the different simulation pressures P and temperatures T. The results corresponding to the different calculation schemes show that, except for the hydration free energy itself, accurate methodological independence and quantitative agreement with even the most reliable experimental parameters (ion-pair properties) are not yet reached. Nevertheless, approximate internal consistency and qualitative agreement with experimental results can be achieved, but only when an appropriate correction scheme is applied, along with a careful consideration of standard-state issues. In this sense, the main merit of the present study is to set a clear framework for these types of calculations and to point toward directions for future improvements, with the ultimate goal of reaching a consistent and quantitative description of single-ion hydration thermodynamics in molecular dynamics simulations.

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

Ab initio random structure searching of organic molecular solids: assessment and validation against experimental data† †Electronic supplementary information (ESI) available: Results of similarity analysis between the 11 structures of lowest energy obtained in the AIRSS calculations and the reported structures of form III and form IV of m-ABA; unit cell parameters and volumes for all structures considered; comparison of 2θ values derived from the unit cell parameters of different structural models representing form III of m-ABA; Le Bail fitting of the experimental powder XRD pattern of form IV of m-ABA recorded at 70 K using, as the initial structural model, the reported crystal structure following geometry optimization; table of calculated (GIPAW) absolute isotropic NMR shieldings; simulated powder XRD data for the considered structures after precise geometry optimization; experimental 1H MAS NMR spectra of forms III and IV. (pdf) The calculated and experimental data for this study are provided as a supporting dataset from WRAP, the Warwick Research Archive Portal at http://wrap.warwick.ac.uk/91884. See DOI: 10.1039/c7cp04186a

PubMed Central

Zilka, Miri; Dudenko, Dmytro V.; Hughes, Colan E.; Williams, P. Andrew; Sturniolo, Simone; Franks, W. Trent; Pickard, Chris J.

2017-01-01

This paper explores the capability of using the DFT-D ab initio random structure searching (AIRSS) method to generate crystal structures of organic molecular materials, focusing on a system (m-aminobenzoic acid; m-ABA) that is known from experimental studies to exhibit abundant polymorphism. Within the structural constraints selected for the AIRSS calculations (specifically, centrosymmetric structures with Z = 4 for zwitterionic m-ABA molecules), the method is shown to successfully generate the two known polymorphs of m-ABA (form III and form IV) that have these structural features. We highlight various issues that are encountered in comparing crystal structures generated by AIRSS to experimental powder X-ray diffraction (XRD) data and solid-state magic-angle spinning (MAS) NMR data, demonstrating successful fitting for some of the lowest energy structures from the AIRSS calculations against experimental low-temperature powder XRD data for known polymorphs of m-ABA, and showing that comparison of computed and experimental solid-state NMR parameters allows different hydrogen-bonding motifs to be discriminated. PMID:28944393

A simultaneous multimodal imaging system for tissue functional parameters

NASA Astrophysics Data System (ADS)

Ren, Wenqi; Zhang, Zhiwu; Wu, Qiang; Zhang, Shiwu; Xu, Ronald

2014-02-01

Simultaneous and quantitative assessment of skin functional characteristics in different modalities will facilitate diagnosis and therapy in many clinical applications such as wound healing. However, many existing clinical practices and multimodal imaging systems are subjective, qualitative, sequential for multimodal data collection, and need co-registration between different modalities. To overcome these limitations, we developed a multimodal imaging system for quantitative, non-invasive, and simultaneous imaging of cutaneous tissue oxygenation and blood perfusion parameters. The imaging system integrated multispectral and laser speckle imaging technologies into one experimental setup. A Labview interface was developed for equipment control, synchronization, and image acquisition. Advanced algorithms based on a wide gap second derivative reflectometry and laser speckle contrast analysis (LASCA) were developed for accurate reconstruction of tissue oxygenation and blood perfusion respectively. Quantitative calibration experiments and a new style of skinsimulating phantom were designed to verify the accuracy and reliability of the imaging system. The experimental results were compared with a Moor tissue oxygenation and perfusion monitor. For In vivo testing, a post-occlusion reactive hyperemia (PORH) procedure in human subject and an ongoing wound healing monitoring experiment using dorsal skinfold chamber models were conducted to validate the usability of our system for dynamic detection of oxygenation and perfusion parameters. In this study, we have not only setup an advanced multimodal imaging system for cutaneous tissue oxygenation and perfusion parameters but also elucidated its potential for wound healing assessment in clinical practice.

Altered vision destabilizes gait in older persons.

PubMed

Helbostad, Jorunn L; Vereijken, Beatrix; Hesseberg, Karin; Sletvold, Olav

2009-08-01

This study assessed the effects of dim light and four experimentally induced changes in vision on gait speed and footfall and trunk parameters in older persons walking on level ground. Using a quasi-experimental design, gait characteristics were assessed in full light, dim light, and in dim light combined with manipulations resulting in reduced depth vision, double vision, blurred vision, and tunnel vision, respectively. A convenience sample of 24 home-dwelling older women and men (mean age 78.5 years, SD 3.4) with normal vision for their age and able to walk at least 10 m without assistance participated. Outcome measures were gait speed and spatial and temporal parameters of footfall and trunk acceleration, derived from an electronic gait mat and accelerometers. Dim light alone had no effect. Vision manipulations combined with dim light had effect on most footfall parameters but few trunk parameters. The largest effects were found regarding double and tunnel vision. Men increased and women decreased gait speed following manipulations (p=0.017), with gender differences also in stride velocity variability (p=0.017) and inter-stride medio-lateral trunk acceleration variability (p=0.014). Gender effects were related to differences in body height and physical functioning. Results indicate that visual problems lead to a more cautious and unstable gait pattern even under relatively simple conditions. This points to the importance of assessing vision in older persons and correcting visual impairments where possible.

Modeling Spacecraft Fuel Slosh at Embry-Riddle Aeronautical University

NASA Technical Reports Server (NTRS)

Schlee, Keith L.

2007-01-01

As a NASA-sponsored GSRP Fellow, I worked with other researchers and analysts at Embry-Riddle Aeronautical University and NASA's ELV Division to investigate the effect of spacecraft fuel slosh. NASA's research into the effects of fuel slosh includes modeling the response in full-sized tanks using equipment such as the Spinning Slosh Test Rig (SSTR), located at Southwest Research Institute (SwRI). NASA and SwRI engineers analyze data taken from SSTR runs and hand-derive equations of motion to identify model parameters and characterize the sloshing motion. With guidance from my faculty advisor, Dr. Sathya Gangadharan, and NASA flight controls analysts James Sudermann and Charles Walker, I set out to automate this parameter identification process by building a simple physical experimental setup to model free surface slosh in a spherical tank with a simple pendulum analog. This setup was then modeled using Simulink and SimMechanics. The Simulink Parameter Estimation Tool was then used to identify the model parameters.

Electrostatics of lipid bilayer bending.

PubMed Central

Chou, T; Jarić, M V; Siggia, E D

1997-01-01

The electrostatic contribution to spontaneous membrane curvature is calculated within Poisson-Boltzmann theory under a variety of assumptions and emphasizing parameters in the physiological range. Asymmetrical surface charges can be fixed with respect to bilayer midplane area or with respect to the lipid-water area, but induce curvatures of opposite signs. Unequal screening layers on the two sides of a vesicle (e.g., multivalent cationic proteins on one side and monovalent salt on the other) also induce bending. For reasonable parameters, tubules formed by electrostatically induced bending can have radii in the 50-100-nm range, often seen in many intracellular organelles. Thus membrane associated proteins may induce curvature and subsequent budding, without themselves being intrinsically curved. Furthermore, we derive the previously unexplored effects of respecting the strict conservation of charge within the interior of a vesicle. The electrostatic component of the bending modulus is small under most of our conditions and is left as an experimental parameter. The large parameter space of conditions is surveyed in an array of graphs. Images FIGURE 1 FIGURE 10 PMID:9129807

Crack layer theory

NASA Technical Reports Server (NTRS)

Chudnovsky, A.

1984-01-01

A damage parameter is introduced in addition to conventional parameters of continuum mechanics and consider a crack surrounded by an array of microdefects within the continuum mechanics framework. A system consisting of the main crack and surrounding damage is called crack layer (CL). Crack layer propagation is an irreversible process. The general framework of the thermodynamics of irreversible processes are employed to identify the driving forces (causes) and to derive the constitutive equation of CL propagation, that is, the relationship between the rates of the crack growth and damage dissemination from one side and the conjugated thermodynamic forces from another. The proposed law of CL propagation is in good agreement with the experimental data on fatigue CL propagation in various materials. The theory also elaborates material toughness characterization.

Crack layer theory

NASA Technical Reports Server (NTRS)

Chudnovsky, A.

1987-01-01

A damage parameter is introduced in addition to conventional parameters of continuum mechanics and consider a crack surrounded by an array of microdefects within the continuum mechanics framework. A system consisting of the main crack and surrounding damage is called crack layer (CL). Crack layer propagation is an irreversible process. The general framework of the thermodynamics of irreversible processes are employed to identify the driving forces (causes) and to derive the constitutive equation of CL propagation, that is, the relationship between the rates of the crack growth and damage dissemination from one side and the conjugated thermodynamic forces from another. The proposed law of CL propagation is in good agreement with the experimental data on fatigue CL propagation in various materials. The theory also elaborates material toughness characterization.

Thermodynamical and excess thermoacoustical study on some monosaccharide (glucose) with enzyme amylase in aqueous media at 298.15 K

NASA Astrophysics Data System (ADS)

Nithiyanantham, S.; Palaniappan, L.

2011-03-01

Ultrasonic velocity (U), density (ρ) and viscosity (η) measurements have been carried out in three ternary mixtures of glucose with amylase in aqueous medium at 298.15 K. The experimental data have been used to calculate some derived parameters such as acoustical impedance (Z), relative association (RA), Rao's constant (R), Wada's constant (W), relaxation time (τ), relaxation amplitude (α/f2), relaxation strength (r), and some excess thermodynamical properties like excess adiabatic compressibility (βE), excess free length (LfE) excess free volume (VfE), excess internal pressure (πiE) and excess acoustical impedance (ZE). The above parameters have been evaluated and discussed in light of molecular interactions in the mixture.

Dataset on predictive compressive strength model for self-compacting concrete.

PubMed

Ofuyatan, O M; Edeki, S O

2018-04-01

The determination of compressive strength is affected by many variables such as the water cement (WC) ratio, the superplasticizer (SP), the aggregate combination, and the binder combination. In this dataset article, 7, 28, and 90-day compressive strength models are derived using statistical analysis. The response surface methodology is used toinvestigate the effect of the parameters: Varying percentages of ash, cement, WC, and SP on hardened properties-compressive strengthat 7,28 and 90 days. Thelevels of independent parameters are determinedbased on preliminary experiments. The experimental values for compressive strengthat 7, 28 and 90 days and modulus of elasticity underdifferent treatment conditions are also discussed and presented.These dataset can effectively be used for modelling and prediction in concrete production settings.

A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide)

DOE PAGES

Abbott, Lauren J.; Stevens, Mark J.

2015-12-22

In this study, a coarse-grained (CG) model is developed for the thermoresponsive polymer poly(N-isopropylacrylamide) (PNIPAM), using a hybrid top-down and bottom-up approach. Nonbonded parameters are fit to experimental thermodynamic data following the procedures of the SDK (Shinoda, DeVane, and Klein) CG force field, with minor adjustments to provide better agreement with radial distribution functions from atomistic simulations. Bonded parameters are fit to probability distributions from atomistic simulations using multi-centered Gaussian-based potentials. The temperature-dependent potentials derived for the PNIPAM CG model in this work properly capture the coil–globule transition of PNIPAM single chains and yield a chain-length dependence consistent with atomisticmore » simulations.« less

Microwave dielectric study of polar liquids at 298 K

NASA Astrophysics Data System (ADS)

Maharolkar, Aruna P.; Murugkar, A.; Khirade, P. W.

2018-05-01

Present paper deals with study of microwave dielectric properties like dielectric constant, viscosity, density and refractive index for the binary mixtures of Dimethylsulphoxide (DMSO) and Methanol over the entire concentration range were measured at 298K. The experimental data further used to determine the excess properties viz. excess static dielectric constant, excess molar volume, excess viscosity& derived properties viz. molar refraction&Bruggman factor. The values of excess properties further fitted with Redlich-Kister (R-K Fit) equation to calculate the binary coefficients and standard deviation. The resulting excess parameters are used to indicate the presence of intermolecular interactions and strength of intermolecular interactions between the molecules in the binary mixtures. Excess parameters indicate structure breaking factor in the mixture predominates in the system.

On a full Bayesian inference for force reconstruction problems

NASA Astrophysics Data System (ADS)

Aucejo, M.; De Smet, O.

2018-05-01

In a previous paper, the authors introduced a flexible methodology for reconstructing mechanical sources in the frequency domain from prior local information on both their nature and location over a linear and time invariant structure. The proposed approach was derived from Bayesian statistics, because of its ability in mathematically accounting for experimenter's prior knowledge. However, since only the Maximum a Posteriori estimate was computed, the posterior uncertainty about the regularized solution given the measured vibration field, the mechanical model and the regularization parameter was not assessed. To answer this legitimate question, this paper fully exploits the Bayesian framework to provide, from a Markov Chain Monte Carlo algorithm, credible intervals and other statistical measures (mean, median, mode) for all the parameters of the force reconstruction problem.

Effect of Ionic Correlations on the Surface Forces in Thin Liquid Films: Influence of Multivalent Coions and Extended Theory

PubMed Central

Danov, Krassimir D.; Basheva, Elka S.; Kralchevsky, Peter A.

2016-01-01

Experimental data for the disjoining pressure of foam films stabilized by anionic surfactant in the presence of 1:1, 1:2, 1:3, and 2:2 electrolytes: NaCl, Na2SO4, Na3Citrate, and MgSO4 are reported. The disjoining pressure predicted by the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory coincides with the experimental data in the case of a 1:1 electrolyte, but it is considerably greater than the measured pressure in all other cases. The theory is extended to account for the effects of ionic correlations and finite ionic radii. Original analytical expressions are derived for the local activity coefficient, electrostatic disjoining pressure, and asymptotic screening parameter. With the same parameter of counterion binding as for a 1:1 electrolyte, the curves predicted by the extended theory are in perfect agreement with the experimental data for 1:2 and 1:3 electrolytes. In comparison with the DLVO theory, the effect of ionic correlations leads to more effective screening of electrostatic interactions, and lower electric potential and counterion concentrations in the film’s midplane, resulting in lower disjoining pressure, as experimentally observed. The developed theory is applicable to both multivalent coions and multivalent counterions. Its application could remove some discrepancies between theory and experiment observed in studies with liquid films from electrolyte solutions. PMID:28773269

Predicting hydration Gibbs energies of alkyl-aromatics using molecular simulation: a comparison of current force fields and the development of a new parameter set for accurate solvation data.

PubMed

Garrido, Nuno M; Jorge, Miguel; Queimada, António J; Gomes, José R B; Economou, Ioannis G; Macedo, Eugénia A

2011-10-14

The Gibbs energy of hydration is an important quantity to understand the molecular behavior in aqueous systems at constant temperature and pressure. In this work we review the performance of some popular force fields, namely TraPPE, OPLS-AA and Gromos, in reproducing the experimental Gibbs energies of hydration of several alkyl-aromatic compounds--benzene, mono-, di- and tri-substituted alkylbenzenes--using molecular simulation techniques. In the second part of the paper, we report a new model that is able to improve such hydration energy predictions, based on Lennard Jones parameters from the recent TraPPE-EH force field and atomic partial charges obtained from natural population analysis of density functional theory calculations. We apply a scaling factor determined by fitting the experimental hydration energy of only two solutes, and then present a simple rule to generate atomic partial charges for different substituted alkyl-aromatics. This rule has the added advantages of eliminating the unnecessary assumption of fixed charge on every substituted carbon atom and providing a simple guideline for extrapolating the charge assignment to any multi-substituted alkyl-aromatic molecule. The point charges derived here yield excellent predictions of experimental Gibbs energies of hydration, with an overall absolute average deviation of less than 0.6 kJ mol(-1). This new parameter set can also give good predictive performance for other thermodynamic properties and liquid structural information.

Mechanistic analysis of multi-omics datasets to generate kinetic parameters for constraint-based metabolic models.

PubMed

Cotten, Cameron; Reed, Jennifer L

2013-01-30

Constraint-based modeling uses mass balances, flux capacity, and reaction directionality constraints to predict fluxes through metabolism. Although transcriptional regulation and thermodynamic constraints have been integrated into constraint-based modeling, kinetic rate laws have not been extensively used. In this study, an in vivo kinetic parameter estimation problem was formulated and solved using multi-omic data sets for Escherichia coli. To narrow the confidence intervals for kinetic parameters, a series of kinetic model simplifications were made, resulting in fewer kinetic parameters than the full kinetic model. These new parameter values are able to account for flux and concentration data from 20 different experimental conditions used in our training dataset. Concentration estimates from the simplified kinetic model were within one standard deviation for 92.7% of the 790 experimental measurements in the training set. Gibbs free energy changes of reaction were calculated to identify reactions that were often operating close to or far from equilibrium. In addition, enzymes whose activities were positively or negatively influenced by metabolite concentrations were also identified. The kinetic model was then used to calculate the maximum and minimum possible flux values for individual reactions from independent metabolite and enzyme concentration data that were not used to estimate parameter values. Incorporating these kinetically-derived flux limits into the constraint-based metabolic model improved predictions for uptake and secretion rates and intracellular fluxes in constraint-based models of central metabolism. This study has produced a method for in vivo kinetic parameter estimation and identified strategies and outcomes of kinetic model simplification. We also have illustrated how kinetic constraints can be used to improve constraint-based model predictions for intracellular fluxes and biomass yield and identify potential metabolic limitations through the integrated analysis of multi-omics datasets.

Mechanistic analysis of multi-omics datasets to generate kinetic parameters for constraint-based metabolic models

PubMed Central

2013-01-01

Background Constraint-based modeling uses mass balances, flux capacity, and reaction directionality constraints to predict fluxes through metabolism. Although transcriptional regulation and thermodynamic constraints have been integrated into constraint-based modeling, kinetic rate laws have not been extensively used. Results In this study, an in vivo kinetic parameter estimation problem was formulated and solved using multi-omic data sets for Escherichia coli. To narrow the confidence intervals for kinetic parameters, a series of kinetic model simplifications were made, resulting in fewer kinetic parameters than the full kinetic model. These new parameter values are able to account for flux and concentration data from 20 different experimental conditions used in our training dataset. Concentration estimates from the simplified kinetic model were within one standard deviation for 92.7% of the 790 experimental measurements in the training set. Gibbs free energy changes of reaction were calculated to identify reactions that were often operating close to or far from equilibrium. In addition, enzymes whose activities were positively or negatively influenced by metabolite concentrations were also identified. The kinetic model was then used to calculate the maximum and minimum possible flux values for individual reactions from independent metabolite and enzyme concentration data that were not used to estimate parameter values. Incorporating these kinetically-derived flux limits into the constraint-based metabolic model improved predictions for uptake and secretion rates and intracellular fluxes in constraint-based models of central metabolism. Conclusions This study has produced a method for in vivo kinetic parameter estimation and identified strategies and outcomes of kinetic model simplification. We also have illustrated how kinetic constraints can be used to improve constraint-based model predictions for intracellular fluxes and biomass yield and identify potential metabolic limitations through the integrated analysis of multi-omics datasets. PMID:23360254

High-level ab initio calculations on HGeCl and the equilibrium geometry of the A1A'' state derived from Franck-Condon analysis of the single-vibronic-level emission spectra of HGeCl and DGeCl.

PubMed

Mok, Daniel K W; Chau, Foo-Tim; Lee, Edmond P F; Dyke, John M

2010-02-01

CCSD(T) and/or CASSCF/MRCI calculations have been carried out on the X(1)A' and A(1)A'' states of HGeCl. The fully relativistic effective core potential, ECP10MDF, and associated standard valence basis sets of up to the aug-cc-pV5Z quality were employed for Ge. Contributions from core correlation and extrapolation to the complete basis set limit were included in determining the computed equilibrium geometrical parameters and relative electronic energy of these two states of HGeCl. Based on the currently, most systematic CCSD(T) calculations performed in this study, the best theoretical geometrical parameters of the X(1)A' state are r(e)(HGe) = 1.580 +/- 0.001 A, theta(e) = 93.88 +/- 0.01 degrees and r(e)(GeCl) = 2.170 +/- 0.001 A. In addition, Franck-Condon factors including allowance for anharmonicity and Duschinsky rotation between these two states of HGeCl and DGeCl were calculated employing CCSD(T) and CASSCF/MRCI potential energy functions, and were used to simulate A(1)A'' --> X(1)A' SVL emission spectra of HGeCl and DGeCl. The iterative Franck-Condon analysis (IFCA) procedure was carried out to determine the equilibrium geometrical parameters of the A(1)A'' state of HGeCl by matching the simulated, and available experimental SVL emission spectra of HGeCl and DGeCl of Tackett et al., J Chem Phys 2006, 124, 124320, using the available, estimated experimental equilibrium (r(e)(z)) structure for the X(1)A' state, while varying the equilibrium geometrical parameters of the A(1)A'' state systematically. Employing the derived IFCA geometry of r(e)(HGe) = 1.590 A, r(e)(GeCl) = 2.155 A and theta(e)(HGeCl) = 112.7 degrees for the A(1)A'' state of HGeCl in the spectral simulation, the simulated absorption and SVL emission spectra of HGeCl and DGeCl agree very well with the available experimental LIF and SVL emission spectra, respectively. Copyright 2009 Wiley Periodicals, Inc.

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

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.

The Phoretic Motion Experiment (PME) definition phase

NASA Technical Reports Server (NTRS)

Eaton, L. R.; Neste, S. L. (Editor)

1982-01-01

The aerosol generator and the charge flow devices (CFD) chamber which were designed for zero-gravity operation was analyzed. Characteristics of the CFD chamber and aerosol generator which would be useful for cloud physics experimentation in a one-g as well as a zero-g environment are documented. The Collision type of aerosol generator is addressed. Relationships among the various input and output parameters are derived and subsequently used to determine the requirements on the controls of the input parameters to assure a given error budget of an output parameter. The CFD chamber operation in a zero-g environment is assessed utilizing a computer simulation program. Low nuclei critical supersaturation and high experiment accuracies are emphasized which lead to droplet growth times extending into hundreds of seconds. The analysis was extended to assess the performance constraints of the CFD chamber in a one-g environment operating in the horizontal mode.

Theoretical analysis of ozone generation by pulsed dielectric barrier discharge in oxygen

NASA Astrophysics Data System (ADS)

Wei, L. S.; Zhou, J. H.; Wang, Z. H.; Cen, K. F.

2007-08-01

The use of very short high-voltage pulses combined with a dielectric layer results in high-energy electrons that dissociate oxygen molecules into atoms, which are a prerequisite for the subsequent production of ozone by collisions with oxygen molecules and third particles. The production of ozone depends on both the electrical and the physical parameters. For ozone generation by pulsed dielectric barrier discharge in oxygen, a mathematical model, which describes the relation between ozone concentration and these parameters that are of importance in its design, is developed according to dimensional analysis theory. A formula considering the ozone destruction factor is derived for predicting the characteristics of the ozone generation, within the range of the corona inception voltage to the gap breakdown voltage. The trend showing the dependence of the concentration of ozone in oxygen on these parameters generally agrees with the experimental results, thus confirming the validity of the mathematical model.

Computer aided design of digital controller for radial active magnetic bearings

NASA Technical Reports Server (NTRS)

Cai, Zhong; Shen, Zupei; Zhang, Zuming; Zhao, Hongbin

1992-01-01

A five degree of freedom Active Magnetic Bearing (AMB) system is developed which is controlled by digital controllers. The model of the radial AMB system is linearized and the state equation is derived. Based on the state variables feedback theory, digital controllers are designed. The performance of the controllers are evaluated according to experimental results. The Computer Aided Design (CAD) method is used to design controllers for magnetic bearings. The controllers are implemented with a digital signal processing (DSP) system. The control algorithms are realized with real-time programs. It is very easy to change the controller by changing or modifying the programs. In order to identify the dynamic parameters of the controlled magnetic system, a special experiment was carried out. Also, the online Recursive Least Squares (RLS) parameter identification method is studied. It can be realized with the digital controllers. Online parameter identification is essential for the realization of an adaptive controller.

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.

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.

A new hyper-elastic model for predicting multi-axial behaviour of rubber-like materials: formulation and computational aspects

NASA Astrophysics Data System (ADS)

Yaya, Kamel; Bechir, Hocine

2018-05-01

We propose a new hyper-elastic model that is based on the standard invariants of Green-Cauchy. Experimental data reported by Treloar (Trans. Faraday Soc. 40:59, 1944) are used to identify the model parameters. To this end, the data of uni-axial tension and equi-bi-axial tension are used simultaneously. The new model has four material parameters, their identification leads to linear optimisation problem and it is able to predict multi-axial behaviour of rubber-like materials. We show that the response quality of the new model is equivalent to that of the well-known Ogden six parameters model. Thereafter, the new model is implemented in FE code. Then, we investigate the inflation of a rubber balloon with the new model and Ogden models. We compare both the analytic and numerical solutions derived from these models.

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.

Kinetic modeling of the photocatalytic degradation of clofibric acid in a slurry reactor.

PubMed

Manassero, Agustina; Satuf, María Lucila; Alfano, Orlando Mario

2015-01-01

A kinetic study of the photocatalytic degradation of the pharmaceutical clofibric acid is presented. Experiments were carried out under UV radiation employing titanium dioxide in water suspension. The main reaction intermediates were identified and quantified. Intrinsic expressions to represent the kinetics of clofibric acid and the main intermediates were derived. The modeling of the radiation field in the reactor was carried out by Monte Carlo simulation. Experimental runs were performed by varying the catalyst concentration and the incident radiation. Kinetic parameters were estimated from the experiments by applying a non-linear regression procedure. Good agreement was obtained between model predictions and experimental data, with an error of 5.9 % in the estimations of the primary pollutant concentration.

Electromagnetic Meson Production in the Nucleon Resonance Region

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

Volker Burkert; T.-S. H. Lee

Recent experimental and theoretical advances in investigating electromagnetic meson production reactions in the nucleon resonance region are reviewed. The article gives a description of current experimental facilities with electron and photon beams and presents a unified derivation of most of the phenomenological approaches being used to extract the resonance parameters from the data. The analyses of {pi} and {eta} production data and the resulting transition form factors for the {Delta}(1232)P{sub 33}, N(1535)S{sub 11}, N(1440)P{sub 11}, and N(1520)D{sub 13} resonances are discussed in detail. The status of our understanding of the reactions with production of two pions, kaons, and vector mesonsmore » is also reviewed.« less

Gravity influence on the clustering of charged particles in turbulence

NASA Astrophysics Data System (ADS)

Lu, Jiang; Nordsiek, Hansen; Shaw, Raymond

2010-11-01

We report results aimed at studying the interactions of bidisperse charged inertial particles in homogeneous, isotropic turbulence, under the influence of gravitational settling. We theoretically and experimentally investigate the impact of gravititational settling on particle clustering, which is quantified by the radial distribution function (RDF). The theory is based on a drift-diffusion (Fokker-Planck) model with gravitational settling appearing as a diffusive term depending on a dimensionless settling parameter. The experiments are carried out in a laboratory chamber with nearly homogeneous, isotropic turbulence in which the flow is seeded with charged particles and digital holography used to obtain 3D particle positions and velocities. The derived radial distribution function for bidisperse settling charged particles is compared to the experimental RDFs.

Experimental investigation of cooling perimeter and disturbance length effect on stability of Nb3Sn cable-in-conduit conductors

NASA Astrophysics Data System (ADS)

Armstrong, J. R.

1992-02-01

The stability of three coils, with similar parameters besides having differing strand diameters, was investigated experimentally using inductive heaters to input disturbances. One of the coils stability was also tested by doubling the inductive heated disturbance length to 10 cm. By computationally deriving approximate inductive heater input energy at 12 T, stability curves show fair agreement with zero-dimensional and one-dimensional computer predictions. Quench velocity and limiting currents also show good agreement with earlier work. Also, the stability measured on one of the coils below its limiting current by disturbing a 10 cm length of conductor was much less than the same samples stability using a 5 cm disturbance length.

Carbon Dioxide Line Shapes for Atmospheric Remote Sensing

NASA Astrophysics Data System (ADS)

Predoi-Cross, Adriana; Ibrahim, Amr; Wismath, Alice; Teillet, Philippe M.; Devi, V. Malathy; Benner, D. Chris; Billinghurst, Brant

2010-02-01

We present a detailed spectroscopic study of carbon dioxide in support of atmospheric remote sensing. We have studied two weak absorption bands near the strong ν2 band that is used to derive atmospheric temperature profiles. We have analyzed our laboratory spectra recorded with the synchrotron and globar sources with spectral line profiles that reproduce the absorption features with high accuracy. The Q-branch transitions exhibited asymmetric line shape due to weak line-mixing. For these weak transitions, we have retrieved accurate experimental line strengths, self- and air-broadening, self- and air-induced shift coefficients and weak line mixing parameters. The experimental precision is sufficient to reveal inherent variations of the width and shift coefficients according to transition quantum numbers.

The role of the dendritic growth model dimensionality in predicting the Columnar to Equiaxed Transition (CET)

NASA Astrophysics Data System (ADS)

Seredyński, M.; Rebow, M.; Banaszek, J.

2017-06-01

The dendrite tip kinetics model accuracy relies on the reliability of the stability constant used, which is usually experimentally determined for 3D situations and applied to 2D models. The paper reports authors` attempts to cure the situation by deriving 2D dendritic tip scaling parameter for aluminium-based alloy: Al-4wt%Cu. The obtained parameter is then incorporated into the KGT dendritic growth model in order to compare it with the original 3D KGT counterpart and to derive two-dimensional and three-dimensional versions of the modified Hunt's analytical model for the columnar-to-equiaxed transition (CET). The conclusions drawn from the above analysis are further confirmed through numerical calculations of the two cases of Al-4wt%Cu metallic alloy solidification using the front tracking technique. Results, including the porous zone-under-cooled liquid front position, the calculated solutal under-cooling, the average temperature gradient at a front of the dendrite tip envelope and a new predictor of the relative tendency to form an equiaxed zone, are shown, compared and discussed for two numerical cases. The necessity to calculate sufficiently precise values of the tip scaling parameter in 2D and 3D is stressed.

Water-oil separation performance of technical textiles used for marine pollution disasters.

PubMed

Seddighi, Mahdi; Hejazi, Sayyed Mahdi

2015-07-15

Oil is principally one of the most important energy sources in the world. However, as long as oil is explored and transported for being used, there will be the risk of the spillage into the marine environment. The use of technical textiles, i.e. fibrous beds, is a conventional separation technique for oil/water emulsion since it is efficient and easy to design. In this paper, the recovery of oil by technical textiles was mathematically modeled based on the structural parameters of textile and the capillary mechanism. Eleven types of commercial technical textiles with different properties were prepared for the experimental program. The experimental design included fiber type (polypropylene and polyester), fabric type (woven and/or nonwoven), fabric thickness and fabric areal density. Consequently, the absorption capacities of different technical textile samples were derived by the use of theoretical and experimental methods. The results show that there is a well fitness between theoretical outputs and experimental data. Copyright © 2015 Elsevier Ltd. All rights reserved.

Enhancing the Bioconversion of Azelaic Acid to Its Derivatives by Response Surface Methodology.

PubMed

Khairudin, Nurshafira; Basri, Mahiran; Fard Masoumi, Hamid Reza; Samson, Shazwani; Ashari, Siti Efliza

2018-02-13

Azelaic acid (AzA) and its derivatives have been known to be effective in the treatment of acne and various cutaneous hyperpigmentary disorders. The esterification of azelaic acid with lauryl alcohol (LA) to produce dilaurylazelate using immobilized lipase B from Candida antarctica (Novozym 435) is reported. Response surface methodology was selected to optimize the reaction conditions. A well-fitting quadratic polynomial regression model for the acid conversion was established with regards to several parameters, including reaction time and temperature, enzyme amount, and substrate molar ratios. The regression equation obtained by the central composite design of RSM predicted that the optimal reaction conditions included a reaction time of 360 min, 0.14 g of enzyme, a reaction temperature of 46 °C, and a molar ratio of substrates of 1:4.1. The results from the model were in good agreement with the experimental data and were within the experimental range (R² of 0.9732).The inhibition zone can be seen at dilaurylazelate ester with diameter 9.0±0.1 mm activities against Staphylococcus epidermidis S273. The normal fibroblasts cell line (3T3) was used to assess the cytotoxicity activity of AzA and AzA derivative, which is dilaurylazelate ester. The comparison of the IC 50 (50% inhibition of cell viability) value for AzA and AzA derivative was demonstrated. The IC 50 value for AzA was 85.28 μg/mL, whereas the IC 50 value for AzA derivative was more than 100 μg/mL. The 3T3 cell was still able to survive without any sign of toxicity from the AzA derivative; thus, it was proven to be non-toxic in this MTT assay when compared with AzA.

ESTIMATION OF CONSTANT AND TIME-VARYING DYNAMIC PARAMETERS OF HIV INFECTION IN A NONLINEAR DIFFERENTIAL EQUATION MODEL.

PubMed

Liang, Hua; Miao, Hongyu; Wu, Hulin

2010-03-01

Modeling viral dynamics in HIV/AIDS studies has resulted in deep understanding of pathogenesis of HIV infection from which novel antiviral treatment guidance and strategies have been derived. Viral dynamics models based on nonlinear differential equations have been proposed and well developed over the past few decades. However, it is quite challenging to use experimental or clinical data to estimate the unknown parameters (both constant and time-varying parameters) in complex nonlinear differential equation models. Therefore, investigators usually fix some parameter values, from the literature or by experience, to obtain only parameter estimates of interest from clinical or experimental data. However, when such prior information is not available, it is desirable to determine all the parameter estimates from data. In this paper, we intend to combine the newly developed approaches, a multi-stage smoothing-based (MSSB) method and the spline-enhanced nonlinear least squares (SNLS) approach, to estimate all HIV viral dynamic parameters in a nonlinear differential equation model. In particular, to the best of our knowledge, this is the first attempt to propose a comparatively thorough procedure, accounting for both efficiency and accuracy, to rigorously estimate all key kinetic parameters in a nonlinear differential equation model of HIV dynamics from clinical data. These parameters include the proliferation rate and death rate of uninfected HIV-targeted cells, the average number of virions produced by an infected cell, and the infection rate which is related to the antiviral treatment effect and is time-varying. To validate the estimation methods, we verified the identifiability of the HIV viral dynamic model and performed simulation studies. We applied the proposed techniques to estimate the key HIV viral dynamic parameters for two individual AIDS patients treated with antiretroviral therapies. We demonstrate that HIV viral dynamics can be well characterized and quantified for individual patients. As a result, personalized treatment decision based on viral dynamic models is possible.

A fiber-optic sensor based on no-core fiber and Faraday rotator mirror structure

NASA Astrophysics Data System (ADS)

Lu, Heng; Wang, Xu; Zhang, Songling; Wang, Fang; Liu, Yufang

2018-05-01

An optical fiber sensor based on the single-mode/no-core/single-mode (SNS) core-offset technology along with a Faraday rotator mirror structure has been proposed and experimentally demonstrated. A transverse optical field distribution of self-imaging has been simulated and experimental parameters have been selected under theoretical guidance. Results of the experiments demonstrate that the temperature sensitivity of the sensor is 0.0551 nm/°C for temperatures between 25 and 80 °C, and the correlation coefficient is 0.99582. The concentration sensitivity of the device for sucrose and glucose solutions was found to be as high as 12.5416 and 6.02248 nm/(g/ml), respectively. Curves demonstrating a linear fit between wavelength shift and solution concentration for three different heavy metal solutions have also been derived on the basis of experimental results. The proposed fiber-optic sensor design provides valuable guidance for the measurement of concentration and temperature.

Thermal diffusivity and adiabatic limit temperature characterization of consolidate granular expanded perlite using the flash method

NASA Astrophysics Data System (ADS)

Raefat, Saad; Garoum, Mohammed; Laaroussi, Najma; Thiam, Macodou; Amarray, Khaoula

2017-07-01

In this work experimental investigation of apparent thermal diffusivity and adiabatic limit temperature of expanded granular perlite mixes has been made using the flash technic. Perlite granulates were sieved to produce essentially three characteristic grain sizes. The consolidated samples were manufactured by mixing controlled proportions of the plaster and water. The effect of the particle size on the diffusivity was examined. The inverse estimation of the diffusivity and the adiabatic limit temperature at the rear face as well as the heat losses coefficients were performed using several numerical global minimization procedures. The function to be minimized is the quadratic distance between the experimental temperature rise at the rear face and the analytical model derived from the one dimension heat conduction. It is shown that, for all granulometry tested, the estimated parameters lead to a good agreement between the mathematical model and experimental data.

Estimation of surface soil moisture and roughness from multi-angular ASAR imagery in the Watershed Allied Telemetry Experimental Research (WATER)

NASA Astrophysics Data System (ADS)

Wang, S. G.; Li, X.; Han, X. J.; Jin, R.

2011-05-01

Radar remote sensing has demonstrated its applicability to the retrieval of basin-scale soil moisture. The mechanism of radar backscattering from soils is complicated and strongly influenced by surface roughness. Additionally, retrieval of soil moisture using AIEM (advanced integrated equation model)-like models is a classic example of underdetermined problem due to a lack of credible known soil roughness distributions at a regional scale. Characterization of this roughness is therefore crucial for an accurate derivation of soil moisture based on backscattering models. This study aims to simultaneously obtain surface roughness parameters (standard deviation of surface height σ and correlation length cl) along with soil moisture from multi-angular ASAR images by using a two-step retrieval scheme based on the AIEM. The method firstly used a semi-empirical relationship that relates the roughness slope, Zs (Zs = σ2/cl) and the difference in backscattering coefficient (Δσ) from two ASAR images acquired with different incidence angles. Meanwhile, by using an experimental statistical relationship between σ and cl, both these parameters can be estimated. Then, the deduced roughness parameters were used for the retrieval of soil moisture in association with the AIEM. An evaluation of the proposed method was performed in an experimental area in the middle stream of the Heihe River Basin, where the Watershed Allied Telemetry Experimental Research (WATER) was taken place. It is demonstrated that the proposed method is feasible to achieve reliable estimation of soil water content. The key challenge is the presence of vegetation cover, which significantly impacts the estimates of surface roughness and soil moisture.

Neutron coincidence measurements when nuclear parameters vary during the multiplication process

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

Lu, Ming-Shih; Teichmann, T.

1995-07-01

In a recent paper, a physical/mathematical model was developed for neutron coincidence counting, taking explicit account of neutron absorption and leakage, and using dual probability generating function to derive explicit formulae for the single and multiple count-rates in terms of the physical parameters of the system. The results of this modeling proved very successful in a number of cases in which the system parameters (neutron reaction cross-sections, detection probabilities, etc.) remained the same at the various stages of the process (i.e. from collision to collision). However, there are practical circumstances in which such system parameters change from collision to collision,more » and it is necessary to accommodate these, too, in a general theory, applicable to such situations. For instance, in the case of the neutron coincidence collar (NCC), the parameters for the initial, spontaneous fission neutrons, are not the same as those for the succeeding induced fission neutrons, and similar situations can be envisaged for certain other experimental configurations. This present document shows how the previous considerations can be elaborated to embrace these more general requirements.« less

Theoretical DFT, vibrational and NMR studies of benzimidazole and alkyl derivatives

NASA Astrophysics Data System (ADS)

Infante-Castillo, Ricardo; Rivera-Montalvo, Luis A.; Hernández-Rivera, Samuel P.

2008-04-01

Benzimidazoles are heterocyclic compounds that have awaked great interest during the last few years because of their proven biological activity as antiviral, antimicrobial, and antitumoral agents. For this reason, the development of a systematic FT-IR, FT-Raman and NMR study of 1-substituted compounds in 2-methylbenzimidazole constitutes a significant tool in understanding the molecular dynamics and the structural parameters that govern their behavior. Two new 1-alkyl-2-methylbenzimidazoles compounds were synthesized from reaction of 2-methylbenzimidazole with primary and secondary alkyl halides using a strong base as a catalyst. These compounds were purified and characterized by elemental analysis and different spectroscopic methods. The comparative analysis of vibrational modes of benzimidazole and its alkyl derivatives show that regions of absorption are very similar in all of them. However, changes are produced at low frequencies specifically in the C-H out of plane deformations, ring breathing and ring skeletal vibrations. The ring out-of plane bending modes shift by 10-15 cm -1 in some cases as results of alkyl substitution. The theoretical calculated spectra, using Density Functional Theory (DFT) approximation, and experimental results were consistent with each other. The GIAO method was used to calculate absolute shieldings, which agree consistently with those measured by 1H and 13C NMR. The consistency and efficiency of the GIAO 13C and 1H NMR calculations were thoroughly checked by the analysis of statistical parameters concerning computed and experimental 13C and 1H NMR chemical shift values of the studied compounds.

Theoretical study of the accuracy of the pulse method, frontal analysis, and frontal analysis by characteristic points for the determination of single component adsorption isotherms.

PubMed

Andrzejewska, Anna; Kaczmarski, Krzysztof; Guiochon, Georges

2009-02-13

The adsorption isotherms of selected compounds are our main source of information on the mechanisms of adsorption processes. Thus, the selection of the methods used to determine adsorption isotherm data and to evaluate the errors made is critical. Three chromatographic methods were evaluated, frontal analysis (FA), frontal analysis by characteristic point (FACP), and the pulse or perturbation method (PM), and their accuracies were compared. Using the equilibrium-dispersive (ED) model of chromatography, breakthrough curves of single components were generated corresponding to three different adsorption isotherm models: the Langmuir, the bi-Langmuir, and the Moreau isotherms. For each breakthrough curve, the best conventional procedures of each method (FA, FACP, PM) were used to calculate the corresponding data point, using typical values of the parameters of each isotherm model, for four different values of the column efficiency (N=500, 1000, 2000, and 10,000). Then, the data points were fitted to each isotherm model and the corresponding isotherm parameters were compared to those of the initial isotherm model. When isotherm data are derived with a chromatographic method, they may suffer from two types of errors: (1) the errors made in deriving the experimental data points from the chromatographic records; (2) the errors made in selecting an incorrect isotherm model and fitting to it the experimental data. Both errors decrease significantly with increasing column efficiency with FA and FACP, but not with PM.

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.

Fractional time-dependent apparent viscosity model for semisolid foodstuffs

NASA Astrophysics Data System (ADS)

Yang, Xu; Chen, Wen; Sun, HongGuang

2017-10-01

The difficulty in the description of thixotropic behaviors in semisolid foodstuffs is the time dependent nature of apparent viscosity under constant shear rate. In this study, we propose a novel theoretical model via fractional derivative to address the high demand by industries. The present model adopts the critical parameter of fractional derivative order α to describe the corresponding time-dependent thixotropic behavior. More interestingly, the parameter α provides a quantitative insight into discriminating foodstuffs. With the re-exploration of three groups of experimental data (tehineh, balangu, and natillas), the proposed methodology is validated in good applicability and efficiency. The results show that the present fractional apparent viscosity model performs successfully for tested foodstuffs in the shear rate range of 50-150 s^{ - 1}. The fractional order α decreases with the increase of temperature at low temperature, below 50 °C, but increases with growing shear rate. While the ideal initial viscosity k decreases with the increase of temperature, shear rate, and ingredient content. It is observed that the magnitude of α is capable of characterizing the thixotropy of semisolid foodstuffs.

On the resolution of plenoptic PIV

NASA Astrophysics Data System (ADS)

Deem, Eric A.; Zhang, Yang; Cattafesta, Louis N.; Fahringer, Timothy W.; Thurow, Brian S.

2016-08-01

Plenoptic PIV offers a simple, single camera solution for volumetric velocity measurements of fluid flow. However, due to the novel manner in which the particle images are acquired and processed, few references exist to aid in determining the resolution limits of the measurements. This manuscript provides a framework for determining the spatial resolution of plenoptic PIV based on camera design and experimental parameters. This information can then be used to determine the smallest length scales of flows that are observable by plenoptic PIV, the dynamic range of plenoptic PIV, and the corresponding uncertainty in plenoptic PIV measurements. A simplified plenoptic camera is illustrated to provide the reader with a working knowledge of the method in which the light field is recorded. Then, operational considerations are addressed. This includes a derivation of the depth resolution in terms of the design parameters of the camera. Simulated volume reconstructions are presented to validate the derived limits. It is found that, while determining the lateral resolution is relatively straightforward, many factors affect the resolution along the optical axis. These factors are addressed and suggestions are proposed for improving performance.

Differential carrier lifetime and transport effects in electrically injected III-nitride light-emitting diodes

NASA Astrophysics Data System (ADS)

Rashidi, A.; Nami, M.; Monavarian, M.; Aragon, A.; DaVico, K.; Ayoub, F.; Mishkat-Ul-Masabih, S.; Rishinaramangalam, A.; Feezell, D.

2017-07-01

This work describes a small-signal microwave method for determining the differential carrier lifetime and transport effects in electrically injected InGaN/GaN light-emitting diodes (LEDs). By considering the carrier diffusion, capture, thermionic escape, and recombination, the rate equations are used to derive an equivalent small-signal electrical circuit for the LEDs, from which expressions for the input impedance and modulation response are obtained. The expressions are simultaneously fit to the experimental data for the input impedance and modulation response for nonpolar InGaN/GaN micro-LEDs on free-standing GaN substrates. The fittings are used to extract the transport related circuit parameters and differential carrier lifetimes. The dependence of the parameters on the device diameter and current density is reported. We also derive approximations for the modulation response under low and high injection levels and show that the transport of carriers affects the modulation response of the device, especially at low injection levels. The methods presented are relevant to the design of high-speed LEDs for visible-light communication.

On the derivation of a simple dynamic model of anaerobic digestion including the evolution of hydrogen.

PubMed

Giovannini, Giannina; Sbarciog, Mihaela; Steyer, Jean-Philippe; Chamy, Rolando; Vande Wouwer, Alain

2018-05-01

Hydrogen has been found to be an important intermediate during anaerobic digestion (AD) and a key variable for process monitoring as it gives valuable information about the stability of the reactor. However, simple dynamic models describing the evolution of hydrogen are not commonplace. In this work, such a dynamic model is derived using a systematic data driven-approach, which consists of a principal component analysis to deduce the dimension of the minimal reaction subspace explaining the data, followed by an identification of the kinetic parameters in the least-squares sense. The procedure requires the availability of informative data sets. When the available data does not fulfill this condition, the model can still be built from simulated data, obtained using a detailed model such as ADM1. This dynamic model could be exploited in monitoring and control applications after a re-identification of the parameters using actual process data. As an example, the model is used in the framework of a control strategy, and is also fitted to experimental data from raw industrial wine processing wastewater. Copyright © 2018 Elsevier Ltd. All rights reserved.

Temperature effects on the universal equation of state of solids

NASA Technical Reports Server (NTRS)

Vinet, P.; Ferrante, J.; Smith, J. R.; Rose, J. H.

1986-01-01

Recently it has been argued based on theoretical calculations and experimental data that there is a universal form for the equation of state of solids. This observation was restricted to the range of temperatures and pressures such that there are no phase transitions. The use of this universal relation to estimate pressure-volume relations (i.e., isotherms) required three input parameters at each fixed temperature. It is shown that for many solids the input data needed to predict high temperature thermodynamical properties can be dramatically reduced. In particular, only four numbers are needed: (1) the zero pressure (P=0) isothermal bulk modulus; (2)it P=0 pressure derivative; (3) the P=0 volume; and (4) the P=0 thermal expansion; all evaluated at a single (reference) temperature. Explicit predictions are made for the high temperature isotherms, the thermal expansion as a function of temperature, and the temperature variation of the isothermal bulk modulus and its pressure derivative. These predictions are tested using experimental data for three representative solids: gold, sodium chloride, and xenon. Good agreement between theory and experiment is found.

Temperature effects on the universal equation of state of solids

NASA Technical Reports Server (NTRS)

Vinet, Pascal; Ferrante, John; Smith, John R.; Rose, James H.

1987-01-01

Recently it has been argued based on theoretical calculations and experimental data that there is a universal form for the equation of state of solids. This observation was restricted to the range of temperatures and pressures such that there are no phase transitions. The use of this universal relation to estimate pressure-volume relations (i.e., isotherms) required three input parameters at each fixed temperature. It is shown that for many solids the input data needed to predict high temperature thermodynamical properties can be dramatically reduced. In particular, only four numbers are needed: (1) the zero pressure (P = 0) isothermal bulk modulus; (2) its P = 0 pressure derivative; (3) the P = 0 volume; and (4) the P = 0 thermal expansion; all evaluated at a single (reference) temperature. Explicit predictions are made for the high temperature isotherms, the thermal expansion as a function of temperature, and the temperature variation of the isothermal bulk modulus and its pressure derivative. These predictions are tested using experimental data for three representative solids: gold, sodium chloride, and xenon. Good agreement between theory and experiment is found.

Ball milling: An experimental support to the energy transfer evaluated by the collision model

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

Magini, M.; Iasonna, A.; Padella, F.

1996-01-01

In recent years several attempts have been made in order to understand the fundamentals of the ball milling process. The aim of these approaches is to establish predictive capabilities for this process, i.e. the possibility of obtaining a given product by suitable choosing the proper milling conditions. Maurice and Courtney have modeled ball milling in a planetary and in a vibratory mill including parameters like impact times, areas of the colliding surfaces (derived from hertzian collision theory), powder strain rates and pressure peak during collision. Burgio et al derived the kinematic equations of a ball moving on a planetary millmore » and the consequent ball-to-powder energy transfer occurring in a single collision event. The fraction of input energy transferred to the powder was subsequently estimated by an analysis of the collision event. Finally an energy map was constructed which was the basis for a model with predictive capabilities. The aim of the present article is to show that the arguments used to construct the model of the milling process has substantial experimental support.« less

Plasma rate coefficients for electron-impact ionization of Xeq+ ions (q = 8, …, 17)

NASA Astrophysics Data System (ADS)

Borovik, A., Jr.; Gharaibeh, M. F.; Schippers, S.; Müller, A.

2015-02-01

Plasma rate coefficients (PRCs) for electron-impact single ionization of ground-state Xeq+ ions (q=8,\\ldots ,17) in the temperature range 2 × 105 - 2 × 107 K have been derived from a combination of experimental cross-section data and results of distorted-wave calculations. For Xe8+ and Xe9+ new measurements were performed and thoroughly analyzed with respect to the contributions from different ionization mechanisms and the effects of long-lived excited states in the parent ion beams that had been employed in the experiments. In the same manner, previously published experimental data for the higher charge states were analyzed to extract the ground-configuration ionization cross sections and to derive the associated PRCs. The resulting temperature-dependent PRC functions were parameterized and the associated parameters are provided in tabular form. With the exception of Xe8+ the absolute uncertainties of the inferred rate coefficients are estimated to be +/- 10%. For Xe8+ the uncertainties are +/- 25% due to the necessary correction for strong metastable-ion contributions to the measured cross sections.

Determination of ideal-gas enthalpies of formation for key compounds:

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

Steele, W.V.; Chirico, R.D.; Nguyen, A.

1991-10-01

The results of a study aimed at improvement of group-contribution methodology for estimation of thermodynamic properties of organic and organosilicon substances are reported. Specific weaknesses where particular group-contribution terms were unknown, or estimated because of lack of experimental data, are addressed by experimental studies of enthalpies of combustion in the condensed phase, vapor-pressure measurements, and differential scanning calorimetric (d.s.c.) heat-capacity measurements. Ideal-gas enthalpies of formation of ({plus minus})-butan-2-ol, tetradecan-1-ol, hexan-1,6-diol, methacrylamide, benzoyl formic acid, naphthalene-2,6-dicarboxylic acid dimethyl ester, and tetraethylsilane are reported. A crystalline-phase enthalpy of formation at 298.15 K was determined for naphthalene-2,6-dicarboxylic acid, which decomposed at 695 Kmore » before melting. The combustion calorimetry of tetraethylsilane used the proven fluorine-additivity methodology. Critical temperature and critical density were determined for tetraethylsilane with differential scanning calorimeter and the critical pressure was derived. Group-additivity parameters useful in the application of group- contribution correlations are derived. 112 refs., 13 figs., 19 tabs.« less

L to H mode transition: Parametric dependencies of the temperature threshold

DOE PAGES

Bourdelle, C.; Chone, L.; Fedorczak, N.; ...

2015-06-15

The L to H mode transition occurs at a critical power which depends on various parameters, such as the magnetic field, the density, etc. Experimental evidence on various tokamaks (JET, ASDEX-Upgrade, DIII-D, Alcator C-Mod) points towards the existence of a critical temperature characterizing the transition. This criterion for the L-H transition is local and is therefore easier to be compared to theoretical approaches. In order to shed light on the mechanisms of the transition, simple theoretical ideas are used to derive a temperature threshold (T th). They are based on the stabilization of the underlying turbulence by a mean radialmore » electric field shear. The nature of the turbulence varies as the collisionality decreases, from resistive ballooning modes to ion temperature gradient and trapped electron modes. The obtained parametric dependencies of the derived T th are tested versus magnetic field, density, effective charge. Furthermore, various robust experimental observations are reproduced, in particular T th increases with magnetic field B and increases with density below the density roll-over observed on the power threshold.« less

Systematic methods for the design of a class of fuzzy logic controllers

NASA Astrophysics Data System (ADS)

Yasin, Saad Yaser

2002-09-01

Fuzzy logic control, a relatively new branch of control, can be used effectively whenever conventional control techniques become inapplicable or impractical. Various attempts have been made to create a generalized fuzzy control system and to formulate an analytically based fuzzy control law. In this study, two methods, the left and right parameterization method and the normalized spline-base membership function method, were utilized for formulating analytical fuzzy control laws in important practical control applications. The first model was used to design an idle speed controller, while the second was used to control an inverted control problem. The results of both showed that a fuzzy logic control system based on the developed models could be used effectively to control highly nonlinear and complex systems. This study also investigated the application of fuzzy control in areas not fully utilizing fuzzy logic control. Three important practical applications pertaining to the automotive industries were studied. The first automotive-related application was the idle speed of spark ignition engines, using two fuzzy control methods: (1) left and right parameterization, and (2) fuzzy clustering techniques and experimental data. The simulation and experimental results showed that a conventional controller-like performance fuzzy controller could be designed based only on experimental data and intuitive knowledge of the system. In the second application, the automotive cruise control problem, a fuzzy control model was developed using parameters adaptive Proportional plus Integral plus Derivative (PID)-type fuzzy logic controller. Results were comparable to those using linearized conventional PID and linear quadratic regulator (LQR) controllers and, in certain cases and conditions, the developed controller outperformed the conventional PID and LQR controllers. The third application involved the air/fuel ratio control problem, using fuzzy clustering techniques, experimental data, and a conversion algorithm, to develop a fuzzy-based control algorithm. Results were similar to those obtained by recently published conventional control based studies. The influence of the fuzzy inference operators and parameters on performance and stability of the fuzzy logic controller was studied Results indicated that, the selections of certain parameters or combinations of parameters, affect greatly the performance and stability of the fuzzy controller. Diagnostic guidelines used to tune or change certain factors or parameters to improve controller performance were developed based on knowledge gained from conventional control methods and knowledge gained from the experimental and the simulation results of this study.

Propagation of error from parameter constraints in quantitative MRI: Example application of multiple spin echo T2 mapping.

PubMed

Lankford, Christopher L; Does, Mark D

2018-02-01

Quantitative MRI may require correcting for nuisance parameters which can or must be constrained to independently measured or assumed values. The noise and/or bias in these constraints propagate to fitted parameters. For example, the case of refocusing pulse flip angle constraint in multiple spin echo T 2 mapping is explored. An analytical expression for the mean-squared error of a parameter of interest was derived as a function of the accuracy and precision of an independent estimate of a nuisance parameter. The expression was validated by simulations and then used to evaluate the effects of flip angle (θ) constraint on the accuracy and precision of T⁁2 for a variety of multi-echo T 2 mapping protocols. Constraining θ improved T⁁2 precision when the θ-map signal-to-noise ratio was greater than approximately one-half that of the first spin echo image. For many practical scenarios, constrained fitting was calculated to reduce not just the variance but the full mean-squared error of T⁁2, for bias in θ⁁≲6%. The analytical expression derived in this work can be applied to inform experimental design in quantitative MRI. The example application to T 2 mapping provided specific cases, depending on θ⁁ accuracy and precision, in which θ⁁ measurement and constraint would be beneficial to T⁁2 variance or mean-squared error. Magn Reson Med 79:673-682, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

Bayesian Regression of Thermodynamic Models of Redox Active Materials

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

Johnston, Katherine

Finding a suitable functional redox material is a critical challenge to achieving scalable, economically viable technologies for storing concentrated solar energy in the form of a defected oxide. Demonstrating e ectiveness for thermal storage or solar fuel is largely accomplished by using a thermodynamic model derived from experimental data. The purpose of this project is to test the accuracy of our regression model on representative data sets. Determining the accuracy of the model includes parameter tting the model to the data, comparing the model using di erent numbers of param- eters, and analyzing the entropy and enthalpy calculated from themore » model. Three data sets were considered in this project: two demonstrating materials for solar fuels by wa- ter splitting and the other of a material for thermal storage. Using Bayesian Inference and Markov Chain Monte Carlo (MCMC), parameter estimation was preformed on the three data sets. Good results were achieved, except some there was some deviations on the edges of the data input ranges. The evidence values were then calculated in a variety of ways and used to compare models with di erent number of parameters. It was believed that at least one of the parameters was unnecessary and comparing evidence values demonstrated that the parameter was need on one data set and not signi cantly helpful on another. The entropy was calculated by taking the derivative in one variable and integrating over another. and its uncertainty was also calculated by evaluating the entropy over multiple MCMC samples. Afterwards, all the parts were written up as a tutorial for the Uncertainty Quanti cation Toolkit (UQTk).« less

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.

Pedestrians' vulnerability in floodwaters: sensitivity to gender and age

NASA Astrophysics Data System (ADS)

Arrighi, Chiara; Castelli, Fabio

2017-04-01

Among the causes of fatalities during floods, the loss of stability is an aspect which has been usually investigated with conceptual models and laboratory experiments. The human body geometry has been often simplified to derive mechanical equilibrium conditions for toppling and sliding due to weight and hydrodynamic actions. Experimental activity produced water depth versus velocity diagrams showing the critical conditions for people partly immersed in floodwaters, whose scatter reflects the large variability of tested subjects (i.e. children, men and women with different physical characteristics). Nevertheless, the proposed hazard criteria based on the product number HV are not capable of distinguishing between different subjects. A dimensionless approach with a limited number of parameters and 3D numerical simulations highlight the significance of subject height and quantify the drag forces different subjects are able to withstand. From the mechanical point of view, this approach significantly reduces the experimental scatter. Differences in subjects' height are already an evidence of gender differences; however, many other parameters such as age and skeletal muscle mass may play a significant role in individual responses to floodwater actions, which can be responsible of the residual unexplained variance. In this work, a sensitivity analysis of critical instability conditions with respect to gender/age-related parameters is carried out and results and implications for flood risk management are discussed.

Complete Proteomic-Based Enzyme Reaction and Inhibition Kinetics Reveal How Monolignol Biosynthetic Enzyme Families Affect Metabolic Flux and Lignin in Populus trichocarpa[W

PubMed Central

Wang, Jack P.; Naik, Punith P.; Chen, Hsi-Chuan; Shi, Rui; Lin, Chien-Yuan; Liu, Jie; Shuford, Christopher M.; Li, Quanzi; Sun, Ying-Hsuan; Tunlaya-Anukit, Sermsawat; Williams, Cranos M.; Muddiman, David C.; Ducoste, Joel J.; Sederoff, Ronald R.; Chiang, Vincent L.

2014-01-01

We established a predictive kinetic metabolic-flux model for the 21 enzymes and 24 metabolites of the monolignol biosynthetic pathway using Populus trichocarpa secondary differentiating xylem. To establish this model, a comprehensive study was performed to obtain the reaction and inhibition kinetic parameters of all 21 enzymes based on functional recombinant proteins. A total of 104 Michaelis-Menten kinetic parameters and 85 inhibition kinetic parameters were derived from these enzymes. Through mass spectrometry, we obtained the absolute quantities of all 21 pathway enzymes in the secondary differentiating xylem. This extensive experimental data set, generated from a single tissue specialized in wood formation, was used to construct the predictive kinetic metabolic-flux model to provide a comprehensive mathematical description of the monolignol biosynthetic pathway. The model was validated using experimental data from transgenic P. trichocarpa plants. The model predicts how pathway enzymes affect lignin content and composition, explains a long-standing paradox regarding the regulation of monolignol subunit ratios in lignin, and reveals novel mechanisms involved in the regulation of lignin biosynthesis. This model provides an explanation of the effects of genetic and transgenic perturbations of the monolignol biosynthetic pathway in flowering plants. PMID:24619611

A practical model of thin disk regenerative amplifier based on analytical expression of ASE lifetime

NASA Astrophysics Data System (ADS)

Zhou, Huang; Chyla, Michal; Nagisetty, Siva Sankar; Chen, Liyuan; Endo, Akira; Smrz, Martin; Mocek, Tomas

2017-12-01

In this paper, a practical model of a thin disk regenerative amplifier has been developed based on an analytical approach, in which Drew A. Copeland [1] had evaluated the loss rate of the upper state laser level due to ASE and derived the analytical expression of the effective life-time of the upper-state laser level by taking the Lorentzian stimulated emission line-shape and total internal reflection into account. By adopting the analytical expression of effective life-time in the rate equations, we have developed a less numerically intensive model for predicting and analyzing the performance of a thin disk regenerative amplifier. Thanks to the model, optimized combination of various parameters can be obtained to avoid saturation, period-doubling bifurcation or first pulse suppression prior to experiments. The effective life-time due to ASE is also analyzed against various parameters. The simulated results fit well with experimental data. By fitting more experimental results with numerical model, we can improve the parameters of the model, such as reflective factor which is used to determine the weight of boundary reflection within the influence of ASE. This practical model will be used to explore the scaling limits imposed by ASE of the thin disk regenerative amplifier being developed in HiLASE Centre.

Thermodynamics of concentrated electrolyte mixtures and the prediction of mineral solubilities to high temperatures for mixtures in the system Na-K-Mg-Cl-SO 4-OH-H 2O

NASA Astrophysics Data System (ADS)

Pabalan, Roberto T.; Pitzer, Kenneth S.

1987-09-01

Mineral solubilities in binary and ternary electrolyte mixtures in the system Na-K-Mg-Cl-SO 4-OH-H 2O are calculated to high temperatures using available thermodynamic data for solids and for aqueous electrolyte solutions. Activity and osmotic coefficients are derived from the ion-interaction model of Pitzer (1973, 1979) and co-workers, the parameters of which are evaluated from experimentally determined solution properties or from solubility data in binary and ternary mixtures. Excellent to good agreement with experimental solubilities for binary and ternary mixtures indicate that the model can be successfully used to predict mineral-solution equilibria to high temperatures. Although there are currently no theoretical forms for the temperature dependencies of the various model parameters, the solubility data in ternary mixtures can be adequately represented by constant values of the mixing term θ ij and values of ψ ijk which are either constant or have a simple temperature dependence. Since no additional parameters are needed to describe the thermodynamic properties of more complex electrolyte mixtures, the calculations can be extended to equilibrium studies relevant to natural systems. Examples of predicted solubilities are given for the quaternary system NaCl-KCl-MgCl 2-H 2O.

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.

Experimental evaluation of radiosity for room sound-field prediction.

PubMed

Hodgson, Murray; Nosal, Eva-Marie

2006-08-01

An acoustical radiosity model was evaluated for how it performs in predicting real room sound fields. This was done by comparing radiosity predictions with experimental results for three existing rooms--a squash court, a classroom, and an office. Radiosity predictions were also compared with those by ray tracing--a "reference" prediction model--for both specular and diffuse surface reflection. Comparisons were made for detailed and discretized echograms, sound-decay curves, sound-propagation curves, and the variations with frequency of four room-acoustical parameters--EDT, RT, D50, and C80. In general, radiosity and diffuse ray tracing gave very similar predictions. Predictions by specular ray tracing were often very different. Radiosity agreed well with experiment in some cases, less well in others. Definitive conclusions regarding the accuracy with which the rooms were modeled, or the accuracy of the radiosity approach, were difficult to draw. The results suggest that radiosity predicts room sound fields with some accuracy, at least as well as diffuse ray tracing and, in general, better than specular ray tracing. The predictions of detailed echograms are less accurate, those of derived room-acoustical parameters more accurate. The results underline the need to develop experimental methods for accurately characterizing the absorptive and reflective characteristics of room surfaces, possible including phase.

Mass and stiffness estimation using mobile devices for structural health monitoring

NASA Astrophysics Data System (ADS)

Le, Viet; Yu, Tzuyang

2015-04-01

In the structural health monitoring (SHM) of civil infrastructure, dynamic methods using mass, damping, and stiffness for characterizing structural health have been a traditional and widely used approach. Changes in these system parameters over time indicate the progress of structural degradation or deterioration. In these methods, capability of predicting system parameters is essential to their success. In this paper, research work on the development of a dynamic SHM method based on perturbation analysis is reported. The concept is to use externally applied mass to perturb an unknown system and measure the natural frequency of the system. Derived theoretical expressions for mass and stiffness prediction are experimentally verified by a building model. Dynamic responses of the building model perturbed by various masses in free vibration were experimentally measured by a mobile device (cell phone) to extract the natural frequency of the building model. Single-degreeof- freedom (SDOF) modeling approach was adopted for the sake of using a cell phone. From the experimental result, it is shown that the percentage error of predicted mass increases when the mass ratio increases, while the percentage error of predicted stiffness decreases when the mass ratio increases. This work also demonstrated the potential use of mobile devices in the health monitoring of civil infrastructure.

Realistic sampling of anisotropic correlogram parameters for conditional simulation of daily rainfields

NASA Astrophysics Data System (ADS)

Gyasi-Agyei, Yeboah

2018-01-01

This paper has established a link between the spatial structure of radar rainfall, which more robustly describes the spatial structure, and gauge rainfall for improved daily rainfield simulation conditioned on the limited gauged data for regions with or without radar records. A two-dimensional anisotropic exponential function that has parameters of major and minor axes lengths, and direction, is used to describe the correlogram (spatial structure) of daily rainfall in the Gaussian domain. The link is a copula-based joint distribution of the radar-derived correlogram parameters that uses the gauge-derived correlogram parameters and maximum daily temperature as covariates of the Box-Cox power exponential margins and Gumbel copula. While the gauge-derived, radar-derived and the copula-derived correlogram parameters reproduced the mean estimates similarly using leave-one-out cross-validation of ordinary kriging, the gauge-derived parameters yielded higher standard deviation (SD) of the Gaussian quantile which reflects uncertainty in over 90% of cases. However, the distribution of the SD generated by the radar-derived and the copula-derived parameters could not be distinguished. For the validation case, the percentage of cases of higher SD by the gauge-derived parameter sets decreased to 81.2% and 86.6% for the non-calibration and the calibration periods, respectively. It has been observed that 1% reduction in the Gaussian quantile SD can cause over 39% reduction in the SD of the median rainfall estimate, actual reduction being dependent on the distribution of rainfall of the day. Hence the main advantage of using the most correct radar correlogram parameters is to reduce the uncertainty associated with conditional simulations that rely on SD through kriging.

Modeling the Residual Strength of a Fibrous Composite Using the Residual Daniels Function

NASA Astrophysics Data System (ADS)

Paramonov, Yu.; Cimanis, V.; Varickis, S.; Kleinhofs, M.

2016-09-01

The concept of a residual Daniels function (RDF) is introduced. Together with the concept of Daniels sequence, the RDF is used for estimating the residual (after some preliminary fatigue loading) static strength of a unidirectional fibrous composite (UFC) and its S-N curve on the bases of test data. Usually, the residual strength is analyzed on the basis of a known S-N curve. In our work, an inverse approach is used: the S-N curve is derived from an analysis of the residual strength. This approach gives a good qualitive description of the process of decreasing residual strength and explanes the existence of the fatigue limit. The estimates of parameters of the corresponding regression model can be interpreted as estimates of parameters of the local strength of components of the UFC. In order to approach the quantitative experimental estimates of the fatigue life, some ideas based on the mathematics of the semiMarkovian process are employed. Satisfactory results in processing experimental data on the fatigue life and residual strength of glass/epoxy laminates are obtained.

Derivation and calibration of a gas metal arc welding (GMAW) dynamic droplet model

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

Reutzel, E.W.; Einerson, C.J.; Johnson, J.A.

1996-12-31

A rudimentary, existing dynamic model for droplet growth and detachment in gas metal arc welding (GMAW) was improved and calibrated to match experimental data. The model simulates droplets growing at the end of an imaginary spring. Mass is added to the drop as the electrode melts, the droplet grows, and the spring is displaced. Detachment occurs when one of two criteria is met, and the amount of mass that is detached is a function of the droplet velocity at the time of detachment. Improvements to the model include the addition of a second criterion for drop detachment, a more sophisticatedmore » model of the power supply and secondary electric circuit, and the incorporation of a variable electrode resistance. Relevant physical parameters in the model were adjusted during model calibration. The average current, droplet frequency, and parameter-space location of globular-to-streaming mode transition were used as criteria for tuning the model. The average current predicted by the calibrated model matched the experimental average current to within 5% over a wide range of operating conditions.« less

Parametric study and global sensitivity analysis for co-pyrolysis of rape straw and waste tire via variance-based decomposition.

PubMed

Xu, Li; Jiang, Yong; Qiu, Rong

2018-01-01

In present study, co-pyrolysis behavior of rape straw, waste tire and their various blends were investigated. TG-FTIR indicated that co-pyrolysis was characterized by a four-step reaction, and H 2 O, CH, OH, CO 2 and CO groups were the main products evolved during the process. Additionally, using BBD-based experimental results, best-fit multiple regression models with high R 2 -pred values (94.10% for mass loss and 95.37% for reaction heat), which correlated explanatory variables with the responses, were presented. The derived models were analyzed by ANOVA at 95% confidence interval, F-test, lack-of-fit test and residues normal probability plots implied the models described well the experimental data. Finally, the model uncertainties as well as the interactive effect of these parameters were studied, the total-, first- and second-order sensitivity indices of operating factors were proposed using Sobol' variance decomposition. To the authors' knowledge, this is the first time global parameter sensitivity analysis has been performed in (co-)pyrolysis literature. Copyright © 2017 Elsevier Ltd. All rights reserved.

Electrical conductivity of metal powders under pressure

NASA Astrophysics Data System (ADS)

Montes, J. M.; Cuevas, F. G.; Cintas, J.; Urban, P.

2011-12-01

A model for calculating the electrical conductivity of a compressed powder mass consisting of oxide-coated metal particles has been derived. A theoretical tool previously developed by the authors, the so-called `equivalent simple cubic system', was used in the model deduction. This tool is based on relating the actual powder system to an equivalent one consisting of deforming spheres packed in a simple cubic lattice, which is much easier to examine. The proposed model relates the effective electrical conductivity of the powder mass under compression to its level of porosity. Other physically measurable parameters in the model are the conductivities of the metal and oxide constituting the powder particles, their radii, the mean thickness of the oxide layer and the tap porosity of the powder. Two additional parameters controlling the effect of the descaling of the particle oxide layer were empirically introduced. The proposed model was experimentally verified by measurements of the electrical conductivity of aluminium, bronze, iron, nickel and titanium powders under pressure. The consistency between theoretical predictions and experimental results was reasonably good in all cases.

Systematic parameter estimation in data-rich environments for cell signalling dynamics

PubMed Central

Nim, Tri Hieu; Luo, Le; Clément, Marie-Véronique; White, Jacob K.; Tucker-Kellogg, Lisa

2013-01-01

Motivation: Computational models of biological signalling networks, based on ordinary differential equations (ODEs), have generated many insights into cellular dynamics, but the model-building process typically requires estimating rate parameters based on experimentally observed concentrations. New proteomic methods can measure concentrations for all molecular species in a pathway; this creates a new opportunity to decompose the optimization of rate parameters. Results: In contrast with conventional parameter estimation methods that minimize the disagreement between simulated and observed concentrations, the SPEDRE method fits spline curves through observed concentration points, estimates derivatives and then matches the derivatives to the production and consumption of each species. This reformulation of the problem permits an extreme decomposition of the high-dimensional optimization into a product of low-dimensional factors, each factor enforcing the equality of one ODE at one time slice. Coarsely discretized solutions to the factors can be computed systematically. Then the discrete solutions are combined using loopy belief propagation, and refined using local optimization. SPEDRE has unique asymptotic behaviour with runtime polynomial in the number of molecules and timepoints, but exponential in the degree of the biochemical network. SPEDRE performance is comparatively evaluated on a novel model of Akt activation dynamics including redox-mediated inactivation of PTEN (phosphatase and tensin homologue). Availability and implementation: Web service, software and supplementary information are available at www.LtkLab.org/SPEDRE Supplementary information: Supplementary data are available at Bioinformatics online. Contact: LisaTK@nus.edu.sg PMID:23426255

HelMod in the Works: From Direct Observations to the Local Interstellar Spectrum of Cosmic-Ray Electrons

NASA Astrophysics Data System (ADS)

Boschini, M. J.; Della Torre, S.; Gervasi, M.; Grandi, D.; Jóhannesson, G.; La Vacca, G.; Masi, N.; Moskalenko, I. V.; Pensotti, S.; Porter, T. A.; Quadrani, L.; Rancoita, P. G.; Rozza, D.; Tacconi, M.

2018-02-01

The local interstellar spectrum (LIS) of cosmic-ray (CR) electrons for the energy range 1 MeV to 1 TeV is derived using the most recent experimental results combined with the state-of-the-art models for CR propagation in the Galaxy and in the heliosphere. Two propagation packages, GALPROP and HELMOD, are combined to provide a single framework that is run to reproduce direct measurements of CR species at different modulation levels, and at both polarities of the solar magnetic field. An iterative maximum-likelihood method is developed that uses GALPROP-predicted LIS as input to HELMOD, which provides the modulated spectra for specific time periods of the selected experiments for model-data comparison. The optimized HelMod parameters are then used to adjust GALPROP parameters to predict a refined LIS with the procedure repeated subject to a convergence criterion. The parameter optimization uses an extensive data set of proton spectra from 1997 to 2015. The proposed CR electron LIS accommodates both the low-energy interstellar spectra measured by Voyager 1 as well as the high-energy observations by PAMELA and AMS-02 that are made deep in the heliosphere; it also accounts for Ulysses counting rate features measured out of the ecliptic plane. The interstellar and heliospheric propagation parameters derived in this study agree well with our earlier results for CR protons, helium nuclei, and anti-protons propagation and LIS obtained in the same framework.

Path loss variation of on-body UWB channel in the frequency bands of IEEE 802.15.6 standard.

PubMed

Goswami, Dayananda; Sarma, Kanak C; Mahanta, Anil

2016-06-01

The wireless body area network (WBAN) has gaining tremendous attention among researchers and academicians for its envisioned applications in healthcare service. Ultra wideband (UWB) radio technology is considered as excellent air interface for communication among body area network devices. Characterisation and modelling of channel parameters are utmost prerequisite for the development of reliable communication system. The path loss of on-body UWB channel for each frequency band defined in IEEE 802.15.6 standard is experimentally determined. The parameters of path loss model are statistically determined by analysing measurement data. Both the line-of-sight and non-line-of-sight channel conditions are considered in the measurement. Variations of parameter values with the size of human body are analysed along with the variation of parameter values with the surrounding environments. It is observed that the parameters of the path loss model vary with the frequency band as well as with the body size and surrounding environment. The derived parameter values are specific to the particular frequency bands of IEEE 802.15.6 standard, which will be useful for the development of efficient UWB WBAN system.

Thermodynamics-based models of transcriptional regulation with gene sequence.

PubMed

Wang, Shuqiang; Shen, Yanyan; Hu, Jinxing

2015-12-01

Quantitative models of gene regulatory activity have the potential to improve our mechanistic understanding of transcriptional regulation. However, the few models available today have been based on simplistic assumptions about the sequences being modeled or heuristic approximations of the underlying regulatory mechanisms. In this work, we have developed a thermodynamics-based model to predict gene expression driven by any DNA sequence. The proposed model relies on a continuous time, differential equation description of transcriptional dynamics. The sequence features of the promoter are exploited to derive the binding affinity which is derived based on statistical molecular thermodynamics. Experimental results show that the proposed model can effectively identify the activity levels of transcription factors and the regulatory parameters. Comparing with the previous models, the proposed model can reveal more biological sense.

VISSR Atmospheric Sounder (VAS) Research Review

NASA Technical Reports Server (NTRS)

Greaves, J. R. (Editor)

1983-01-01

The VAS, an experimental instrument flown onboard Geostationary Operational Environmental Satellite (GOES), is capable of achieving mutlispectral imagery of atmospheric temperature, water vapor, and cloudiness patterns over short time intervals. In addition, this instrument provides an atmospheric sounding capability from geosynchronous orbit. The VAS demonstration is an effort for evaluating the VAS instrument's performance, and for demonstrating the capabilities of a VAS prototype system to provide useful geosynchronous satellite data for supporting weather forecasts and atmospheric research. The demonstration evaluates the performance of the VAS Instruments on GOES-4-5, and -6, develops research oriented and prototype/operational VAS data processing systems, determines the accuracy of certain basic and derived meteorological parameters that can be obtained from the VAS instrument, and assesses the utility of VAS derived information in analyzing severe weather situations.

Chemical and biological consequences of using carbon dioxide versus acid additions in ocean acidification experiments

USGS Publications Warehouse

Yates, Kimberly K.; DuFore, Christopher M.; Robbins, Lisa L.

2013-01-01

Use of different approaches for manipulating seawater chemistry during ocean acidification experiments has confounded comparison of results from various experimental studies. Some of these discrepancies have been attributed to whether addition of acid (such as hydrochloric acid, HCl) or carbon dioxide (CO2) gas has been used to adjust carbonate system parameters. Experimental simulations of carbonate system parameter scenarios for the years 1766, 2007, and 2100 were performed using the carbonate speciation program CO2SYS to demonstrate the variation in seawater chemistry that can result from use of these approaches. Results showed that carbonate system parameters were 3 percent and 8 percent lower than target values in closed-system acid additions, and 1 percent and 5 percent higher in closed-system CO2 additions for the 2007 and 2100 simulations, respectively. Open-system simulations showed that carbonate system parameters can deviate by up to 52 percent to 70 percent from target values in both acid addition and CO2 addition experiments. Results from simulations for the year 2100 were applied to empirically derived equations that relate biogenic calcification to carbonate system parameters for calcifying marine organisms including coccolithophores, corals, and foraminifera. Calculated calcification rates for coccolithophores, corals, and foraminifera differed from rates at target conditions by 0.5 percent to 2.5 percent in closed-system CO2 gas additions, from 0.8 percent to 15 percent in the closed-system acid additions, from 4.8 percent to 94 percent in open-system acid additions, and from 7 percent to 142 percent in open-system CO2 additions.

Combining the ‘bottom up’ and ‘top down’ approaches in pharmacokinetic modelling: fitting PBPK models to observed clinical data

PubMed Central

Tsamandouras, Nikolaos; Rostami-Hodjegan, Amin; Aarons, Leon

2015-01-01

Pharmacokinetic models range from being entirely exploratory and empirical, to semi-mechanistic and ultimately complex physiologically based pharmacokinetic (PBPK) models. This choice is conditional on the modelling purpose as well as the amount and quality of the available data. The main advantage of PBPK models is that they can be used to extrapolate outside the studied population and experimental conditions. The trade-off for this advantage is a complex system of differential equations with a considerable number of model parameters. When these parameters cannot be informed from in vitro or in silico experiments they are usually optimized with respect to observed clinical data. Parameter estimation in complex models is a challenging task associated with many methodological issues which are discussed here with specific recommendations. Concepts such as structural and practical identifiability are described with regards to PBPK modelling and the value of experimental design and sensitivity analyses is sketched out. Parameter estimation approaches are discussed, while we also highlight the importance of not neglecting the covariance structure between model parameters and the uncertainty and population variability that is associated with them. Finally the possibility of using model order reduction techniques and minimal semi-mechanistic models that retain the physiological-mechanistic nature only in the parts of the model which are relevant to the desired modelling purpose is emphasized. Careful attention to all the above issues allows us to integrate successfully information from in vitro or in silico experiments together with information deriving from observed clinical data and develop mechanistically sound models with clinical relevance. PMID:24033787

Range and Energy Straggling in Ion Beam Transport

NASA Technical Reports Server (NTRS)

Wilson, John W.; Tai, Hsiang

2000-01-01

A first-order approximation to the range and energy straggling of ion beams is given as a normal distribution for which the standard deviation is estimated from the fluctuations in energy loss events. The standard deviation is calculated by assuming scattering from free electrons with a long range cutoff parameter that depends on the mean excitation energy of the medium. The present formalism is derived by extrapolating Payne's formalism to low energy by systematic energy scaling and to greater depths of penetration by a second-order perturbation. Limited comparisons are made with experimental data.

Utilization-Based Modeling and Optimization for Cognitive Radio Networks

NASA Astrophysics Data System (ADS)

Liu, Yanbing; Huang, Jun; Liu, Zhangxiong

The cognitive radio technique promises to manage and allocate the scarce radio spectrum in the highly varying and disparate modern environments. This paper considers a cognitive radio scenario composed of two queues for the primary (licensed) users and cognitive (unlicensed) users. According to the Markov process, the system state equations are derived and an optimization model for the system is proposed. Next, the system performance is evaluated by calculations which show the rationality of our system model. Furthermore, discussions among different parameters for the system are presented based on the experimental results.

Low-temperature slip along intergrain boundaries

NASA Astrophysics Data System (ADS)

Bakai, A. S.; Lazarev, P. N.

2017-10-01

Equations are derived for slip in a disordered atomic layer which describe diffusive creep as well as high-speed slip at low temperatures. An exact solution for the slip velocity is found in the form of a functional of the distribution function of the threshold shear stresses in the slip layer. The relationship between the microscopic parameters of the theory and the macroscopic properties of metallic glass is established in terms of the Mott intergrain slip model. The calculated rate of deformation of bulk metallic glass is compared with published experimental data.

Electromagnetic topology: Characterization of internal electromagnetic coupling

NASA Technical Reports Server (NTRS)

Parmantier, J. P.; Aparicio, J. P.; Faure, F.

1991-01-01

The main principles are presented of a method dealing with the resolution of electromagnetic internal problems: Electromagnetic Topology. A very interesting way is to generalize the multiconductor transmission line network theory to the basic equation of the Electromagnetic Topology: the BLT equation. This generalization is illustrated by the treatment of an aperture as a four port junction. Analytical and experimental derivations of the scattering parameters are presented. These concepts are used to study the electromagnetic coupling in a scale model of an aircraft, and can be seen as a convenient means to test internal electromagnetic interference.

Time Delay in the Kuramoto Model of Coupled Oscillators

NASA Astrophysics Data System (ADS)

Yeung, M. K. Stephen; Strogatz, Steven H.

1999-01-01

We generalize the Kuramoto model of coupled oscillators to allow time-delayed interactions. New phenomena include bistability between synchronized and incoherent states, and unsteady solutions with time-dependent order parameters. We derive exact formulas for the stability boundaries of the incoherent and synchronized states, as a function of the delay, in the special case where the oscillators are identical. The experimental implications of the model are discussed for populations of chirping crickets, where the finite speed of sound causes communication delays, and for physical systems such as coupled phase-locked loops or lasers.

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

Song, Young-Ho; Lazauskas, Rimantas; Park, Tae-Sun

M1 properties, comprising magnetic moments and radiative capture of thermal neutron observables, are studied in two- and three-nucleon systems. We use meson exchange current derived up to N{sup 3}LO using heavy baryon chiral perturbation theory a la Weinberg. Calculations have been performed for several qualitatively different realistic nuclear Hamiltonians, which permits us to analyze model dependence of our results. Our results are found to be strongly correlated with the effective range parameters such as binding energies and the scattering lengths. Taking into account such correlations, the results are in good agreement with the experimental data with small model dependence.

Statistics of wormlike chains. II. Phase transition of polymer liquid crystals and its mixture with low molecular weight liquid crystals

NASA Astrophysics Data System (ADS)

Zhang, W. X.; Zhao, S. R.; Sun, C. P.

1997-02-01

A general self-consistent field (SCF) for the mixture of polymer and low molecular weight (LMW) molecules has been derived by variation principle. Considering a Maier-Saupe type of interaction, the analytical expressions of the SCF for polymer liquid crystals (PLCs) and the mixture of PLCs and LMW liquid crystals are obtained, from which the phase behaviors of PLCs as well as the mixture are studied. The theoretical results are in agreement with experimental results by adjusting a parameter.

Extended Lindhard-Scharf-Schiott Theory for Ion Implantation Profiles Expressed with Pearson Function

NASA Astrophysics Data System (ADS)

Suzuki, Kunihiro

2009-04-01

Ion implantation profiles are expressed by the Pearson function with first, second, third, and fourth moment parameters of Rp, ΔRp, γ, and β. We derived an analytical model for these profile moments by solving a Lindhard-Scharf-Schiott (LSS) integration equation using perturbation approximation. This analytical model reproduces Monte Carlo data that were well calibrated to reproduce a vast experimental database. The extended LSS theory is vital for instantaneously predicting ion implantation profiles with any combination of incident ions and substrate atoms including their energy dependence.

Galactic propagation models consistent with the cosmic ray lifetime derived from Be-10 measurements

NASA Technical Reports Server (NTRS)

Guzik, T. G.; Wefel, J. P.; Garcia-Munoz, M.; Simpson, J. A.

1985-01-01

Using a propagation calculation with energy dependent parameters, including the depletion of short pathlengths, and incorporating experimental nuclear excitation functions, the variation of the Be-10/Be9 ratio with the matter densities in two nested confinement regions is investigated. It is shown that there is no unique correspondence between a Be-10/Be9 measurement at low energy and the density of matter in the galaxy. Be-10/Be9 measurements at both low and high energy are needed to fully specify the matter densities.

Histological evaluation of direct pulp capping of rat pulp with experimentally developed low-viscosity adhesives containing reparative dentin-promoting agents.

PubMed

Suzuki, Masaya; Taira, Yoshihisa; Kato, Chikage; Shinkai, Koichi; Katoh, Yoshiroh

2016-01-01

This study examines the wound healing process in exposed rat pulp when capped with experimental adhesive resin systems. Experimental adhesive resin system for direct pulp capping was composed of primer-I (PI), -II (PII), and -III (PIII) and an experimental bonding agent (EBA). PI was Clearfil(®) SE Bond(®)/Primer (CSP) containing 5.0 wt% CaCl2, PII was PI containing 10 wt% nanofiller (Aerosil(®) 380), and PIII was CSP containing 5.0 wt% of compounds of equal moles of synthetic peptides (pA and pB) derived from dentin matrix protein 1. EBA was Clearfil(®) SE Bond(®)/Bond (CSB) containing 10 wt% hydroxyapatite powders. Three experimental groups were designed. PI was assigned to experimental Groups 1 and 3. PII was assigned to experimental Groups 2 and 3. PIII and EBA were assigned to all experimental adhesive groups. Control teeth were capped with calcium hydroxide preparation (Dycal(®)), and CSP and CSB were applied to the cavity. The rats were sacrificed after each observation period (14, 28, 56, and 112 days). The following parameters were evaluated: pulp tissue disorganization, inflammatory cell infiltration, reparative dentin formation (RDF), and bacterial penetration. There were no significant differences among all the groups for all parameters and all observation periods (p>0.05, Kruskal-Wallis test). All groups showed initial RDF at 14 days postoperatively and extensive RDF until 112 days postoperatively. Groups 2 and 3 demonstrated higher quantity of mineralized dentin bridge formation compared with Group 1. Addition of nanofillers to the primer was effective in promoting high-density RDF. Experimentally developed adhesive resin systems induce the exposed pulp to produce almost the same quantity of reparative dentin as calcium hydroxide. However, we need further studies to elucidate whether the same results could be obtained in humans. Copyright © 2015 Elsevier Ltd. All rights reserved.

The influence of two imidazolium-based ionic liquids on the structure and activity of glucose oxidase: Experimental and theoretical studies.

PubMed

Janati-Fard, Fatemeh; Housaindokht, Mohammad Reza; Monhemi, Hassan; Esmaeili, Abbas Ali; Nakhaei Pour, Ali

2018-07-15

The search for ionic liquids (ILs) with biochemical and biomedical applications has recently gained great attention. IL containing solvents can change the structure, stability and function of proteins. The study of protein conformation in ILs is important to understand enzymatic activity. In this work, conformational stability and activity of the enzyme in two imidazolium-based ILs (1-butyl 3-methyl-imidozolium and 1-hexyl 3-methyl-imidozoliumbromides) were investigated. We treated glucose oxidase as dimer-active enzyme in different IL concentration and seen that GOx activity was inhibited in the presence of ILs. Our experimental data showed that inhibition of activity and reduction of enzyme tertiary structure are more for hexyl than butyl derivative. These experimental results are in agreement with foregoing observations. To find a possible mechanism, a series of molecular dynamics simulation of the enzyme were performed at different IL concentration. The structure parameters obtained from MD simulation showed that conformational changes at the active site and FAD-binding site support the hypothesis of enzyme inhibition at the presence of ILs. Root mean square deviation and fluctuation calculations indicated that the enzyme has stable conformation at higher IL concentration, in agreement with experimental observation. But hexyl derivative has a much stronger stabilization effect on the protein structure. In summary, the present study could improve our understanding of the molecular mechanism about the ionic liquid effects on the structure and activity of proteins. Copyright © 2018 Elsevier B.V. All rights reserved.

A novel multi-tiered experimental approach unfolding the mechanisms behind cyclodextrin-vitamin inclusion complexes for enhanced vitamin solubility and stability.

PubMed

Braithwaite, Miles C; Kumar, Pradeep; Choonara, Yahya E; du Toit, Lisa C; Tomar, Lomas K; Tyagi, Charu; Pillay, Viness

2017-10-30

This study was conducted to provide a mechanistic account for understanding the synthesis, characterization and solubility phenomena of vitamin complexes with cyclodextrins (CD) for enhanced solubility and stability employing experimental and in silico molecular modeling strategies. New geometric, molecular and energetic analyses were pursued to explicate experimentally derived cholecalciferol complexes. Various CD molecules (α-, β-, γ-, and hydroxypropyl β-) were complexed with three vitamins: cholecalciferol, ascorbic acid and α-tocopherol. The Inclusion Efficiency (IE%) was computed for each CD-vitamin complex. The highest IE% achieved for a cholecalciferol complex was for 'βCDD 3 -8', after utilizing a unique CD:cholecalciferol molar synthesis ratio of 2.5:1, never before reported as successful. 2HPβCD-cholecalciferol, γCD-cholecalciferol and α-tocopherol inclusion complexes (IC's) reached maximal IE% with a CD:vitamin molar ratio of 5:1. The results demonstrate that IE%, thermal stability, concentration, carrier solubility, molecular mechanics and intended release profile are key factors to consider when synthesizing vitamin-CD complexes. Phase-solubility data provided insights into the design of formulations with IC's that may provide analogous oral vitamin release profiles even when hydrophobic and hydrophilic vitamins are co-incorporated. Static lattice atomistic simulations were able to validate experimentally derived cholecalciferol IE phenomena and are invaluable parameters when approaching formulation strategies using CD's for improved solubility and efficacy of vitamins. Copyright © 2017 Elsevier B.V. All rights reserved.

TAP score: torsion angle propensity normalization applied to local protein structure evaluation

PubMed Central

Tosatto, Silvio CE; Battistutta, Roberto

2007-01-01

Background Experimentally determined protein structures may contain errors and require validation. Conformational criteria based on the Ramachandran plot are mainly used to distinguish between distorted and adequately refined models. While the readily available criteria are sufficient to detect totally wrong structures, establishing the more subtle differences between plausible structures remains more challenging. Results A new criterion, called TAP score, measuring local sequence to structure fitness based on torsion angle propensities normalized against the global minimum and maximum is introduced. It is shown to be more accurate than previous methods at estimating the validity of a protein model in terms of commonly used experimental quality parameters on two test sets representing the full PDB database and a subset of obsolete PDB structures. Highly selective TAP thresholds are derived to recognize over 90% of the top experimental structures in the absence of experimental information. Both a web server and an executable version of the TAP score are available at . Conclusion A novel procedure for energy normalization (TAP) has significantly improved the possibility to recognize the best experimental structures. It will allow the user to more reliably isolate problematic structures in the context of automated experimental structure determination. PMID:17504537

Nanostructure Formation by controlled dewetting on patterned substrates: A combined theoretical, modeling and experimental study.

PubMed

Lu, Liang-Xing; Wang, Ying-Min; Srinivasan, Bharathi Madurai; Asbahi, Mohamed; Yang, Joel K W; Zhang, Yong-Wei

2016-09-01

We perform systematic two-dimensional energetic analysis to study the stability of various nanostructures formed by dewetting solid films deposited on patterned substrates. Our analytical results show that by controlling system parameters such as the substrate surface pattern, film thickness and wetting angle, a variety of equilibrium nanostructures can be obtained. Phase diagrams are presented to show the complex relations between these system parameters and various nanostructure morphologies. We further carry out both phase field simulations and dewetting experiments to validate the analytically derived phase diagrams. Good agreements between the results from our energetic analyses and those from our phase field simulations and experiments verify our analysis. Hence, the phase diagrams presented here provide guidelines for using solid-state dewetting as a tool to achieve various nanostructures.

The behaviour of stacking fault energy upon interstitial alloying.

PubMed

Lee, Jee-Yong; Koo, Yang Mo; Lu, Song; Vitos, Levente; Kwon, Se Kyun

2017-09-11

Stacking fault energy is one of key parameters for understanding the mechanical properties of face-centered cubic materials. It is well known that the plastic deformation mechanism is closely related to the size of stacking fault energy. Although alloying is a conventional method to modify the physical parameter, the underlying microscopic mechanisms are not yet clearly established. Here, we propose a simple model for determining the effect of interstitial alloying on the stacking fault energy. We derive a volumetric behaviour of stacking fault energy from the harmonic approximation to the energy-lattice curve and relate it to the contents of interstitials. The stacking fault energy is found to change linearly with the interstitial content in the usual low concentration domain. This is in good agreement with previously reported experimental and theoretical data.

INFOS: spectrum fitting software for NMR analysis.

PubMed

Smith, Albert A

2017-02-01

Software for fitting of NMR spectra in MATLAB is presented. Spectra are fitted in the frequency domain, using Fourier transformed lineshapes, which are derived using the experimental acquisition and processing parameters. This yields more accurate fits compared to common fitting methods that use Lorentzian or Gaussian functions. Furthermore, a very time-efficient algorithm for calculating and fitting spectra has been developed. The software also performs initial peak picking, followed by subsequent fitting and refinement of the peak list, by iteratively adding and removing peaks to improve the overall fit. Estimation of error on fitting parameters is performed using a Monte-Carlo approach. Many fitting options allow the software to be flexible enough for a wide array of applications, while still being straightforward to set up with minimal user input.

Dielectric properties of soils as a function of moisture content

NASA Technical Reports Server (NTRS)

Cihlar, J.; Ulaby, F. T.

1974-01-01

Soil dielectric constant measurements are reviewed and the dependence of the dielectric constant on various soil parameters is determined. Moisture content is given special attention because of its practical significance in remote sensing and because it represents the single most influential parameter as far as soil dielectric properties are concerned. Relative complex dielectric constant curves are derived as a function of volumetric soil water content at three frequencies (1.3 GHz, 4.0 GHz, and 10.0 GHz) for each of three soil textures (sand, loam, and clay). These curves, presented in both tabular and graphical form, were chosen as representative of the reported experimental data. Calculations based on these curves showed that the power reflection coefficient and emissivity, unlike skin depth, vary only slightly as a function of frequency and soil texture.

Calcium environment in silicate and aluminosilicate glasses probed by ⁴³Ca MQMAS NMR experiments and MD-GIPAW calculations.

PubMed

Gambuzzi, Elisa; Pedone, Alfonso; Menziani, Maria Cristina; Angeli, Frédéric; Florian, Pierre; Charpentier, Thibault

2015-01-01

⁴³Ca MQMAS NMR spectra of three silica-based glasses in which Ca²⁺ ions play different structural roles have been collected and processed in order to extract the underlying NMR parameter distributions. The NMR parameters have been interpreted with the help of molecular dynamics simulations and DFT-GIPAW calculations. This synergetic experimental-computational approach has allowed us to investigate the Ca environment, to estimate Ca coordination numbers from MD-derived models, and to push further the discussion about ⁴³Ca NMR sensitivity to the first and second coordination spheres: ⁴³Ca δiso and Ca-O distance can be successfully correlated as a function of Ca coordination number. Copyright © 2015 Elsevier Inc. All rights reserved.

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

Betti, R.; Christopherson, A. R.; Spears, B. K.

Estimating the level of alpha heating and determining the onset of the burning plasma regime is essential to finding the path towards thermonuclear ignition. In a burning plasma, the alpha heating exceeds the external input energy to the plasma. Using a simple model of the implosion, it is shown that a general relation can be derived, connecting the burning plasma regime to the yield enhancement due to alpha heating and to experimentally measurable parameters such as the Lawson ignition parameter. A general alpha-heating curve is found, independent of the target and suitable to assess the performance of all laser fusionmore » experiments whether direct or indirect drive. The onset of the burning plasma regime inside the hot spot of current implosions on the National Ignition Facility requires a fusion yield of about 50 kJ.« less

Polar decomposition of the Mueller matrix: a polarimetric rule of thumb for square-profile surface structure recognition.

PubMed

Sanz, J M; Saiz, J M; González, F; Moreno, F

2011-07-20

In this research, the polar decomposition (PD) method is applied to experimental Mueller matrices (MMs) measured on two-dimensional microstructured surfaces. Polarization information is expressed through a set of parameters of easier physical interpretation. It is shown that evaluating the first derivative of the retardation parameter, δ, a clear indication of the presence of defects either built on or dug in the scattering flat surface (a silicon wafer in our case) can be obtained. Although the rule of thumb thus obtained is established through PD, it can be easily implemented on conventional surface polarimetry. These results constitute an example of the capabilities of the PD approach to MM analysis, and show a direct application in surface characterization. © 2011 Optical Society of America

Nephelauxetic effect and 〈r(k)〉₄f radial integrals of Tm³⁺ in crystals.

PubMed

Petrov, Dimitar

2015-12-05

Bonding and covalency parameters have been evaluated from the nephelauxetic ratios βk=Fk (crystal)/Fk (free ion), with k=2, 4, 6, for 24 halide and chalcogenide crystals containing Tm(3+) ions. The radial expectation values for 4f electrons 〈r(k)〉4f of Tm(3+) ion in certain complex oxides, fluorides, and a sulfide have been determined by means of experimental Slater parameter shifts ΔFk relative to the Fk values for the free ion Tm IV. The 〈r(k)〉1f values derived in the dielectric screening model have been compared with those computed by different types of 4f wave functions as well as with other estimates. Copyright © 2015 Elsevier B.V. All rights reserved.

Atmospheric particulate analysis using angular light scattering

NASA Technical Reports Server (NTRS)

Hansen, M. Z.

1980-01-01

Using the light scattering matrix elements measured by a polar nephelometer, a procedure for estimating the characteristics of atmospheric particulates was developed. A theoretical library data set of scattering matrices derived from Mie theory was tabulated for a range of values of the size parameter and refractive index typical of atmospheric particles. Integration over the size parameter yielded the scattering matrix elements for a variety of hypothesized particulate size distributions. A least squares curve fitting technique was used to find a best fit from the library data for the experimental measurements. This was used as a first guess for a nonlinear iterative inversion of the size distributions. A real index of 1.50 and an imaginary index of -0.005 are representative of the smoothed inversion results for the near ground level atmospheric aerosol in Tucson.

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.

Comparative spectral analysis of veterinary powder product by continuous wavelet and derivative transforms

NASA Astrophysics Data System (ADS)

Dinç, Erdal; Kanbur, Murat; Baleanu, Dumitru

2007-10-01

Comparative simultaneous determination of chlortetracycline and benzocaine in the commercial veterinary powder product was carried out by continuous wavelet transform (CWT) and classical derivative transform (or classical derivative spectrophotometry). In this quantitative spectral analysis, two proposed analytical methods do not require any chemical separation process. In the first step, several wavelet families were tested to find an optimal CWT for the overlapping signal processing of the analyzed compounds. Subsequently, we observed that the coiflets (COIF-CWT) method with dilation parameter, a = 400, gives suitable results for this analytical application. For a comparison, the classical derivative spectrophotometry (CDS) approach was also applied to the simultaneous quantitative resolution of the same analytical problem. Calibration functions were obtained by measuring the transform amplitudes corresponding to zero-crossing points for both CWT and CDS methods. The utility of these two analytical approaches were verified by analyzing various synthetic mixtures consisting of chlortetracycline and benzocaine and they were applied to the real samples consisting of veterinary powder formulation. The experimental results obtained from the COIF-CWT approach were statistically compared with those obtained by classical derivative spectrophotometry and successful results were reported.

PEITH(Θ): perfecting experiments with information theory in Python with GPU support.

PubMed

Dony, Leander; Mackerodt, Jonas; Ward, Scott; Filippi, Sarah; Stumpf, Michael P H; Liepe, Juliane

2018-04-01

Different experiments provide differing levels of information about a biological system. This makes it difficult, a priori, to select one of them beyond mere speculation and/or belief, especially when resources are limited. With the increasing diversity of experimental approaches and general advances in quantitative systems biology, methods that inform us about the information content that a given experiment carries about the question we want to answer, become crucial. PEITH(Θ) is a general purpose, Python framework for experimental design in systems biology. PEITH(Θ) uses Bayesian inference and information theory in order to derive which experiments are most informative in order to estimate all model parameters and/or perform model predictions. https://github.com/MichaelPHStumpf/Peitho. m.stumpf@imperial.ac.uk or juliane.liepe@mpibpc.mpg.de.

T- P Phase Diagram of Nitrogen at High Pressures

NASA Astrophysics Data System (ADS)

Algul, G.; Enginer, Y.; Yurtseven, H.

2018-05-01

By employing a mean field model, calculation of the T- P phase diagram of molecular nitrogen is performed at high pressures up to 200 GPa. Experimental data from the literature are used to fit a quadratic function in T and P, describing the phase line equations which have been derived using the mean field model studied here for N 2, and the fitted parameters are determined. Our model study gives that the observed T- P phase diagram can be described satisfactorily for the first-order transitions between the phases at low as well as high pressures in nitrogen. Some thermodynamic quantities can also be predicted as functions of temperature and pressure from the mean field model studied here and they can be compared with the experimental data.

Molecular dynamics simulations on PGLa using NMR orientational constraints.

PubMed

Sternberg, Ulrich; Witter, Raiker

2015-11-01

NMR data obtained by solid state NMR from anisotropic samples are used as orientational constraints in molecular dynamics simulations for determining the structure and dynamics of the PGLa peptide within a membrane environment. For the simulation the recently developed molecular dynamics with orientational constraints technique (MDOC) is used. This method introduces orientation dependent pseudo-forces into the COSMOS-NMR force field. Acting during a molecular dynamics simulation these forces drive molecular rotations, re-orientations and folding in such a way that the motional time-averages of the tensorial NMR properties are consistent with the experimentally measured NMR parameters. This MDOC strategy does not depend on the initial choice of atomic coordinates, and is in principle suitable for any flexible and mobile kind of molecule; and it is of course possible to account for flexible parts of peptides or their side-chains. MDOC has been applied to the antimicrobial peptide PGLa and a related dimer model. With these simulations it was possible to reproduce most NMR parameters within the experimental error bounds. The alignment, conformation and order parameters of the membrane-bound molecule and its dimer were directly derived with MDOC from the NMR data. Furthermore, this new approach yielded for the first time the distribution of segmental orientations with respect to the membrane and the order parameter tensors of the dimer systems. It was demonstrated the deuterium splittings measured at the peptide to lipid ratio of 1/50 are consistent with a membrane spanning orientation of the peptide.

Extended Bose Hubbard model of interacting bosonic atoms in optical lattices: From superfluidity to density waves

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

Mazzarella, G.; Giampaolo, S. M.; Illuminati, F.

2006-01-15

For systems of interacting, ultracold spin-zero neutral bosonic atoms, harmonically trapped and subject to an optical lattice potential, we derive an Extended Bose Hubbard (EBH) model by developing a systematic expansion for the Hamiltonian of the system in powers of the lattice parameters and of a scale parameter, the lattice attenuation factor. We identify the dominant terms that need to be retained in realistic experimental conditions, up to nearest-neighbor interactions and nearest-neighbor hoppings conditioned by the on-site occupation numbers. In the mean field approximation, we determine the free energy of the system and study the phase diagram both at zeromore » and at finite temperature. At variance with the standard on site Bose Hubbard model, the zero-temperature phase diagram of the EBH model possesses a dual structure in the Mott insulating regime. Namely, for specific ranges of the lattice parameters, a density wave phase characterizes the system at integer fillings, with domains of alternating mean occupation numbers that are the atomic counterparts of the domains of staggered magnetizations in an antiferromagnetic phase. We show as well that in the EBH model, a zero-temperature quantum phase transition to pair superfluidity is, in principle, possible, but completely suppressed at the lowest order in the lattice attenuation factor. Finally, we determine the possible occurrence of the different phases as a function of the experimentally controllable lattice parameters.« less

Individual phase constitutive properties of a TRIP-assisted QP980 steel from a combined synchrotron X-ray diffraction and crystal plasticity approach

DOE PAGES

Hu, Xiao Hua; Sun, X.; Hector, Jr., L. G.; ...

2017-04-21

Here, microstructure-based constitutive models for multiphase steels require accurate constitutive properties of the individual phases for component forming and performance simulations. We address this requirement with a combined experimental/theoretical methodology which determines the critical resolved shear stresses and hardening parameters of the constituent phases in QP980, a TRIP assisted steel subject to a two-step quenching and partitioning heat treatment. High energy X-Ray diffraction (HEXRD) from a synchrotron source provided the average lattice strains of the ferrite, martensite, and austenite phases from the measured volume during in situ tensile deformation. The HEXRD data was then input to a computationally efficient, elastic-plasticmore » self-consistent (EPSC) crystal plasticity model which estimated the constitutive parameters of different slip systems for the three phases via a trial-and-error approach. The EPSC-estimated parameters are then input to a finite element crystal plasticity (CPFE) model representing the QP980 tensile sample. The predicted lattice strains and global stress versus strain curves are found to be 8% lower that the EPSC model predicted values and from the HEXRD measurements, respectively. This discrepancy, which is attributed to the stiff secant assumption in the EPSC formulation, is resolved with a second step in which CPFE is used to iteratively refine the EPSC-estimated parameters. Remarkably close agreement is obtained between the theoretically-predicted and experimentally derived flow curve for the QP980 material.« less

Individual phase constitutive properties of a TRIP-assisted QP980 steel from a combined synchrotron X-ray diffraction and crystal plasticity approach

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

Hu, X. H.; Sun, X.; Hector, L. G.

2017-06-01

Microstructure-based constitutive models for multiphase steels require accurate constitutive properties of the individual phases for component forming and performance simulations. We address this requirement with a combined experimental/theoretical methodology which determines the critical resolved shear stresses and hardening parameters of the constituent phases in QP980, a TRIP assisted steel subject to a two-step quenching and partitioning heat treatment. High energy X-Ray diffraction (HEXRD) from a synchrotron source provided the average lattice strains of the ferrite, martensite, and austenite phases from the measured volume during in situ tensile deformation. The HEXRD data was then input to a computationally efficient, elastic-plastic self-consistentmore » (EPSC) crystal plasticity model which estimated the constitutive parameters of different slip systems for the three phases via a trial-and-error approach. The EPSC-estimated parameters are then input to a finite element crystal plasticity (CPFE) model representing the QP980 tensile sample. The predicted lattice strains and global stress versus strain curves are found to be 8% lower that the EPSC model predicted values and from the HEXRD measurements, respectively. This discrepancy, which is attributed to the stiff secant assumption in the EPSC formulation, is resolved with a second step in which CPFE is used to iteratively refine the EPSC-estimated parameters. Remarkably close agreement is obtained between the theoretically-predicted and experimentally derived flow curve for the QP980 material.« less

HuMOVE: a low-invasive wearable monitoring platform in sexual medicine.

PubMed

Ciuti, Gastone; Nardi, Matteo; Valdastri, Pietro; Menciassi, Arianna; Basile Fasolo, Ciro; Dario, Paolo

2014-10-01

To investigate an accelerometer-based wearable system, named Human Movement (HuMOVE) platform, designed to enable quantitative and continuous measurement of sexual performance with minimal invasiveness and inconvenience for users. Design, implementation, and development of HuMOVE, a wearable platform equipped with an accelerometer sensor for monitoring inertial parameters for sexual performance assessment and diagnosis, were performed. The system enables quantitative measurement of movement parameters during sexual intercourse, meeting the requirements of wearability, data storage, sampling rate, and interfacing methods, which are fundamental for human sexual intercourse performance analysis. HuMOVE was validated through characterization using a controlled experimental test bench and evaluated in a human model during simulated sexual intercourse conditions. HuMOVE demonstrated to be a robust and quantitative monitoring platform and a reliable candidate for sexual performance evaluation and diagnosis. Characterization analysis on the controlled experimental test bench demonstrated an accurate correlation between the HuMOVE system and data from a reference displacement sensor. Experimental tests in the human model during simulated intercourse conditions confirmed the accuracy of the sexual performance evaluation platform and the effectiveness of the selected and derived parameters. The obtained outcomes also established the project expectations in terms of usability and comfort, evidenced by the questionnaires that highlighted the low invasiveness and acceptance of the device. To the best of our knowledge, HuMOVE platform is the first device for human sexual performance analysis compatible with sexual intercourse; the system has the potential to be a helpful tool for physicians to accurately classify sexual disorders, such as premature or delayed ejaculation. Copyright © 2014 Elsevier Inc. All rights reserved.

A parameter-free method to extract the superconductor’s J c(B,θ) field-dependence from in-field current-voltage characteristics of high temperature superconductor tapes

NASA Astrophysics Data System (ADS)

Zermeño, Víctor M. R.; Habelok, Krzysztof; Stępień, Mariusz; Grilli, Francesco

2017-03-01

The estimation of the critical current (I c) and AC losses of high-temperature superconductor devices through modeling and simulation requires the knowledge of the critical current density (J c) of the superconducting material. This J c is in general not constant and depends both on the magnitude (B loc) and the direction (θ, relative to the tape) of the local magnetic flux density. In principle, J c(B loc,θ) can be obtained from the experimentally measured critical current I c(B a,θ), where B a is the magnitude of the applied magnetic field. However, for applications where the superconducting materials experience a local field that is close to the self-field of an isolated conductor, obtaining J c(B loc,θ) from I c(B a,θ) is not a trivial task. It is necessary to solve an inverse problem to correct for the contribution derived from the self-field. The methods presented in the literature comprise a series of approaches dealing with different degrees of mathematical regularization to fit the parameters of preconceived nonlinear formulas by means of brute force or optimization methods. In this contribution, we present a parameter-free method that provides excellent reproduction of experimental data and requires no human interaction or preconception of the J c dependence with respect to the magnetic field. In particular, it allows going from the experimental data to a ready-to-run J c(B loc,θ) model in a few minutes.

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

Margaret A. Marshall; John D. Bess; Yevgeniy Rozhikhin

In the early 1970s Dr. John T. Mihalczo (team leader), J.J. Lynn, and J.R. Taylor performed experiments at the Oak Ridge Critical Experiments Facility (ORCEF) with highly enriched uranium (HEU) metal (called Oak Ridge Alloy or ORALLOY) in an attempt to recreate GODIVA I results with greater accuracy than those performed at Los Alamos National Laboratory in the 1950s (HEU-MET-FAST-001). The purpose of the Oak Ridge ORALLOY Sphere (ORSphere) experiments was to estimate the unreflected and unmoderated critical mass of an idealized sphere of uranium metal corrected to a density, purity, and enrichment such that it could be compared withmore » the GODIVA I experiments[1]. Part of the experimental series was the measurement of the delayed neutron fraction, ßeff, using time correlation measurements and using the central void reactivity measurement. The time correlations measurements were rejected by the experimenter. The measurements using the central void reactivity measurement yielded a ßeff value of 0.00657, which agrees well with the value measured with GODIVA I (0.0066). This measurement is evaluated, found to be acceptable, and discussed in extensive detail in “ORSphere: Physics Measurements for Bare, HEU(93.2) Metal Sphere”[2]. In order to determine the delayed neutron fraction using the central void reactivity delayed neutron parameters must be used. The experimenter utilized the delayed neutron parameters set forth by Keepin, Wimment, and Zeigler[3]. If the derivation of the ßeff is repeated with different delayed neutron parameters from various modern nuclear data sets the resulting values vary greatly from the expected results.« less

Clinical usefulness of the virtual reality-based postural control training on the gait ability in patients with stroke.

PubMed

Park, Yu-Hyung; Lee, Chi-Ho; Lee, Byoung-Hee

2013-01-01

This study is a single blind randomized controlled trial to determine the effect of virtual reality-based postural control training on the gait ability in patients with chronic stroke. Sixteen subjects were randomly assigned to either experimental group (VR, n= 8) or control group (CPT, n= 8). Subjects in both groups received conventional physical therapy for 60 min per day, five days per week during a period of four weeks. Subjects in the VR group received additional augmented reality-based training for 30 min per day, three days per week during a period of four weeks. The subjects were evaluated one week before and after participating in a four week training and follow-up at one month post-training. Data derived from the gait analyses included spatiotemporal gait parameters, 10 meters walking test (10 mWT). In the gait parameters, subjects in the VR group showed significant improvement, except for cadence at post-training and follow-up within the experimental group. However, no obvious significant improvement was observed within the control group. In between group comparisons, the experimental group (VR group) showed significantly greater improvement only in stride length compared with the control group (P< 0.05), however, no significant difference was observed in other gait parameters. In conclusion, we demonstrate significant improvement in gait ability in chronic stroke patients who received virtual reality based postural control training. These findings suggest that virtual reality (VR) postural control training using real-time information may be a useful approach for enhancement of gait ability in patients with chronic stroke.

Crystallohydrodynamics of Protein Assemblies: Combining Sedimentation, Viscometry, and X-Ray Scattering

PubMed Central

Lu, Yanling; Longman, Emma; Davis, Kenneth G.; Ortega, Álvaro; Grossmann, J. Günter; Michaelsen, Terje E.; de la Torre, José García; Harding, Stephen E.

2006-01-01

Crystallohydrodynamics describes the domain orientation in solution of antibodies and other multidomain protein assemblies where the crystal structures may be known for the domains but not the intact structure. The approach removes the necessity for an ad hoc assumed value for protein hydration. Previous studies have involved only the sedimentation coefficient leading to considerable degeneracy or multiplicity of possible models for the conformation of a given protein assembly, all agreeing with the experimental data. This degeneracy can be considerably reduced by using additional solution parameters. Conformation charts are generated for the three universal (i.e., size-independent) shape parameters P (obtained from the sedimentation coefficient or translational diffusion coefficient), ν (from the intrinsic viscosity), and G (from the radius of gyration), and calculated for a wide range of plausible orientations of the domains (represented as bead-shell ellipsoidal models derived from their crystal structures) and after allowance for any linker or hinge regions. Matches are then sought with the set of functions P, ν, and G calculated from experimental data (allowing for experimental error). The number of solutions can be further reduced by the employment of the Dmax parameter (maximum particle dimension) from x-ray scattering data. Using this approach we are able to reduce the degeneracy of possible solution models for IgG3 to a possible representative structure in which the Fab domains are directed away from the plane of the Fc domain, a structure in accord with the recognition that IgG3 is the most efficient complement activator among human IgG subclasses. PMID:16766619

How to characterize a nonlinear elastic material? A review on nonlinear constitutive parameters in isotropic finite elasticity

PubMed Central

2017-01-01

The mechanical response of a homogeneous isotropic linearly elastic material can be fully characterized by two physical constants, the Young’s modulus and the Poisson’s ratio, which can be derived by simple tensile experiments. Any other linear elastic parameter can be obtained from these two constants. By contrast, the physical responses of nonlinear elastic materials are generally described by parameters which are scalar functions of the deformation, and their particular choice is not always clear. Here, we review in a unified theoretical framework several nonlinear constitutive parameters, including the stretch modulus, the shear modulus and the Poisson function, that are defined for homogeneous isotropic hyperelastic materials and are measurable under axial or shear experimental tests. These parameters represent changes in the material properties as the deformation progresses, and can be identified with their linear equivalent when the deformations are small. Universal relations between certain of these parameters are further established, and then used to quantify nonlinear elastic responses in several hyperelastic models for rubber, soft tissue and foams. The general parameters identified here can also be viewed as a flexible basis for coupling elastic responses in multi-scale processes, where an open challenge is the transfer of meaningful information between scales. PMID:29225507

A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space.

PubMed

Wu, Yao; Dai, Xiaodong; Huang, Niu; Zhao, Lifeng

2013-06-05

In force field parameter development using ab initio potential energy surfaces (PES) as target data, an important but often neglected matter is the lack of a weighting scheme with optimal discrimination power to fit the target data. Here, we developed a novel partition function-based weighting scheme, which not only fits the target potential energies exponentially like the general Boltzmann weighting method, but also reduces the effect of fitting errors leading to overfitting. The van der Waals (vdW) parameters of benzene and propane were reparameterized by using the new weighting scheme to fit the high-level ab initio PESs probed by a water molecule in global configurational space. The molecular simulation results indicate that the newly derived parameters are capable of reproducing experimental properties in a broader range of temperatures, which supports the partition function-based weighting scheme. Our simulation results also suggest that structural properties are more sensitive to vdW parameters than partial atomic charge parameters in these systems although the electrostatic interactions are still important in energetic properties. As no prerequisite conditions are required, the partition function-based weighting method may be applied in developing any types of force field parameters. Copyright © 2013 Wiley Periodicals, Inc.

Bayesian Optimization for Neuroimaging Pre-processing in Brain Age Classification and Prediction

PubMed Central

Lancaster, Jenessa; Lorenz, Romy; Leech, Rob; Cole, James H.

2018-01-01

Neuroimaging-based age prediction using machine learning is proposed as a biomarker of brain aging, relating to cognitive performance, health outcomes and progression of neurodegenerative disease. However, even leading age-prediction algorithms contain measurement error, motivating efforts to improve experimental pipelines. T1-weighted MRI is commonly used for age prediction, and the pre-processing of these scans involves normalization to a common template and resampling to a common voxel size, followed by spatial smoothing. Resampling parameters are often selected arbitrarily. Here, we sought to improve brain-age prediction accuracy by optimizing resampling parameters using Bayesian optimization. Using data on N = 2003 healthy individuals (aged 16–90 years) we trained support vector machines to (i) distinguish between young (<22 years) and old (>50 years) brains (classification) and (ii) predict chronological age (regression). We also evaluated generalisability of the age-regression model to an independent dataset (CamCAN, N = 648, aged 18–88 years). Bayesian optimization was used to identify optimal voxel size and smoothing kernel size for each task. This procedure adaptively samples the parameter space to evaluate accuracy across a range of possible parameters, using independent sub-samples to iteratively assess different parameter combinations to arrive at optimal values. When distinguishing between young and old brains a classification accuracy of 88.1% was achieved, (optimal voxel size = 11.5 mm3, smoothing kernel = 2.3 mm). For predicting chronological age, a mean absolute error (MAE) of 5.08 years was achieved, (optimal voxel size = 3.73 mm3, smoothing kernel = 3.68 mm). This was compared to performance using default values of 1.5 mm3 and 4mm respectively, resulting in MAE = 5.48 years, though this 7.3% improvement was not statistically significant. When assessing generalisability, best performance was achieved when applying the entire Bayesian optimization framework to the new dataset, out-performing the parameters optimized for the initial training dataset. Our study outlines the proof-of-principle that neuroimaging models for brain-age prediction can use Bayesian optimization to derive case-specific pre-processing parameters. Our results suggest that different pre-processing parameters are selected when optimization is conducted in specific contexts. This potentially motivates use of optimization techniques at many different points during the experimental process, which may improve statistical sensitivity and reduce opportunities for experimenter-led bias. PMID:29483870

Expression, purification, crystallization and preliminary X-ray crystallographic analysis of a resuscitation-promoting factor from Mycobacterium tuberculosis

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

Ruggiero, Alessia; Tizzano, Barbara; Geerlof, Arie

2007-10-01

The first crystallization of a resuscitation-promoting factor has been performed. Multiwavelength anomalous dispersion experiments have been carried out to obtain experimental phases using data at 2.9 Å resolution from a selenomethionine derivative. The resuscitation-promoting factor RpfB, the most complex of the five resuscitation-promoting factors produced by M. tuberculosis, is devoted to bacterial reactivation from the dormant state. RpfB consists of 362 residues predicted to form five domains. An RpfB fragment containing the protein catalytic domain and a G5 domain has been successfully crystallized using vapour-diffusion methods. This is the first crystallographic study of a resuscitation-promoting factor. Crystals of this proteinmore » belong to space group I422, with unit-cell parameters a = 97.63, b = 97.63, c = 114.87 Å. Diffraction data have also been collected from a selenomethionine derivative at 2.9 Å resolution. Model building using the phases derived from the multiwavelength anomalous dispersion experiment is in progress.« less

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.

An Excel tool for deriving key photosynthetic parameters from combined gas exchange and chlorophyll fluorescence: theory and practice.

PubMed

Bellasio, Chandra; Beerling, David J; Griffiths, Howard

2016-06-01

Combined photosynthetic gas exchange and modulated fluorometres are widely used to evaluate physiological characteristics associated with phenotypic and genotypic variation, whether in response to genetic manipulation or resource limitation in natural vegetation or crops. After describing relatively simple experimental procedures, we present the theoretical background to the derivation of photosynthetic parameters, and provide a freely available Excel-based fitting tool (EFT) that will be of use to specialists and non-specialists alike. We use data acquired in concurrent variable fluorescence-gas exchange experiments, where A/Ci and light-response curves have been measured under ambient and low oxygen. From these data, the EFT derives light respiration, initial PSII (photosystem II) photochemical yield, initial quantum yield for CO2 fixation, fraction of incident light harvested by PSII, initial quantum yield for electron transport, electron transport rate, rate of photorespiration, stomatal limitation, Rubisco (ribulose 1·5-bisphosphate carboxylase/oxygenase) rate of carboxylation and oxygenation, Rubisco specificity factor, mesophyll conductance to CO2 diffusion, light and CO2 compensation point, Rubisco apparent Michaelis-Menten constant, and Rubisco CO2 -saturated carboxylation rate. As an example, a complete analysis of gas exchange data on tobacco plants is provided. We also discuss potential measurement problems and pitfalls, and suggest how such empirical data could subsequently be used to parameterize predictive photosynthetic models. © 2015 John Wiley & Sons Ltd.

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.

Relaxation of structural parameters and potential coefficients of nonrigid molecules. General symmetry properties and application to ab initio study of 1,2-difluoroethane

NASA Astrophysics Data System (ADS)

Ha, T.-K.; Günthard, H. H.

1989-07-01

Structural parameters like bond length, bond angles, etc. and harmonic and anharmonic potential coefficients of molecules with internal rotation, inversion or puckering modes are generally assumed to vary with the large amplitude internal coordinates in a concerted manner (relaxation). Taking the coordinate vectors of the nuclear configuration of semirigid molecules with relaxation (SRMRs) as functions of relaxing structural parameters and finite amplitude internal coordinate, the isometric group of SRMRs is discussed and the irreducible representations of the latter are shown to classify into engendered and nonengendered ones. On this basis a concept of equivalent sets of nuclei SRMRs is introduced and an analytical expression is derived which defines the most general functional form of relaxation increments of all common types of structural parameters compatible with isometric symmetry. This formula is shown to be a close analog of an analytical expression defining the transformations induced by the isometric group of infinitesimal internal coordinates associated with typical structural parameters. Furthermore analogous formulae are given for the most general form of the relaxation of harmonic potential coefficients as a function of finite internal coordinates. The general relations are illustrated by ab initio calculations for 1,2-difluoroethane at the MP4/DZP//HF/4-31G* level for twelve values of the dihedral angle including complete structure optimization. The potential to internal rotation is found to be in essential agreement with experimentally derived data. For a complete set of ab initio structural parameters the associated relaxation increments are represented as Fourier series, which are shown to confirm the form predicted by the general formula and the isometric group of 1,2-difluoroethane. Depending on type of the structural parameters (bond length, bond angles, etc.), the associated relaxation increments appear to follow some simple rules. Similarly a complete set of harmonic potential coefficients derived from the ab initio calculations will be analyzed in terms of Fourier series and shown to conform to the symmetry requirements of the symmetry group. Relaxation of potential coefficients is found to amount to up to ≈5% for some types of diagonal and nondiagonal terms and to reflect certain "topological" rules similar to regularities of harmonic potential constants of quasi-rigid molecules found in empirical determinations of valence force fields.

Uncertainty in aerosol hygroscopicity resulting from semi-volatile organic compounds

NASA Astrophysics Data System (ADS)

Goulden, Olivia; Crooks, Matthew; Connolly, Paul

2018-01-01

We present a novel method of exploring the effect of uncertainties in aerosol properties on cloud droplet number using existing cloud droplet activation parameterisations. Aerosol properties of a single involatile particle mode are randomly sampled within an uncertainty range and resulting maximum supersaturations and critical diameters calculated using the cloud droplet activation scheme. Hygroscopicity parameters are subsequently derived and the values of the mean and uncertainty are found to be comparable to experimental observations. A recently proposed cloud droplet activation scheme that includes the effects of co-condensation of semi-volatile organic compounds (SVOCs) onto a single lognormal mode of involatile particles is also considered. In addition to the uncertainties associated with the involatile particles, concentrations, volatility distributions and chemical composition of the SVOCs are randomly sampled and hygroscopicity parameters are derived using the cloud droplet activation scheme. The inclusion of SVOCs is found to have a significant effect on the hygroscopicity and contributes a large uncertainty. For non-volatile particles that are effective cloud condensation nuclei, the co-condensation of SVOCs reduces their actual hygroscopicity by approximately 25 %. A new concept of an effective hygroscopicity parameter is introduced that can computationally efficiently simulate the effect of SVOCs on cloud droplet number concentration without direct modelling of the organic compounds. These effective hygroscopicities can be as much as a factor of 2 higher than those of the non-volatile particles onto which the volatile organic compounds condense.

Banding of NMR-derived Methyl Order Parameters: Implications for Protein Dynamics

PubMed Central

Sharp, Kim A.; Kasinath, Vignesh; Wand, A. Joshua

2014-01-01

Our understanding of protein folding, stability and function has begun to more explicitly incorporate dynamical aspects. Nuclear magnetic resonance has emerged as a powerful experimental method for obtaining comprehensive site-resolved insight into protein motion. It has been observed that methyl-group motion tends to cluster into three “classes” when expressed in terms of the popular Lipari-Szabo model-free squared generalized order parameter. Here the origins of the three classes or bands in the distribution of order parameters are examined. As a first step, a Bayesian based approach, which makes no a priori assumption about the existence or number of bands, is developed to detect the banding of O2axis values derived either from NMR experiments or molecular dynamics simulations. The analysis is applied to seven proteins with extensive molecular dynamics simulations of these proteins in explicit water to examine the relationship between O2 and fine details of the motion of methyl bearing side chains. All of the proteins studied display banding, with some subtle differences. We propose a very simple yet plausible physical mechanism for banding. Finally, our Bayesian method is used to analyze the measured distributions of methyl group motions in the catabolite activating protein and several of its mutants in various liganded states and discuss the functional implications of the observed banding to protein dynamics and function. PMID:24677353

A Method for Precision Closed-Loop Irrigation Using a Modified PID Control Algorithm

NASA Astrophysics Data System (ADS)

Goodchild, Martin; Kühn, Karl; Jenkins, Malcolm; Burek, Kazimierz; Dutton, Andrew

2016-04-01

The benefits of closed-loop irrigation control have been demonstrated in grower trials which show the potential for improved crop yields and resource usage. Managing water use by controlling irrigation in response to soil moisture changes to meet crop water demands is a popular approach but requires knowledge of closed-loop control practice. In theory, to obtain precise closed-loop control of a system it is necessary to characterise every component in the control loop to derive the appropriate controller parameters, i.e. proportional, integral & derivative (PID) parameters in a classic PID controller. In practice this is often difficult to achieve. Empirical methods are employed to estimate the PID parameters by observing how the system performs under open-loop conditions. In this paper we present a modified PID controller, with a constrained integral function, that delivers excellent regulation of soil moisture by supplying the appropriate amount of water to meet the needs of the plant during the diurnal cycle. Furthermore, the modified PID controller responds quickly to changes in environmental conditions, including rainfall events which can result in: controller windup, under-watering and plant stress conditions. The experimental work successfully demonstrates the functionality of a constrained integral PID controller that delivers robust and precise irrigation control. Coir substrate strawberry growing trial data is also presented illustrating soil moisture control and the ability to match water deliver to solar radiation.

Analytical model of diffuse reflectance spectrum of skin tissue

NASA Astrophysics Data System (ADS)

Lisenko, S. A.; Kugeiko, M. M.; Firago, V. A.; Sobchuk, A. N.

2014-01-01

We have derived simple analytical expressions that enable highly accurate calculation of diffusely reflected light signals of skin in the spectral range from 450 to 800 nm at a distance from the region of delivery of exciting radiation. The expressions, taking into account the dependence of the detected signals on the refractive index, transport scattering coefficient, absorption coefficient and anisotropy factor of the medium, have been obtained in the approximation of a two-layer medium model (epidermis and dermis) for the same parameters of light scattering but different absorption coefficients of layers. Numerical experiments on the retrieval of the skin biophysical parameters from the diffuse reflectance spectra simulated by the Monte Carlo method show that commercially available fibre-optic spectrophotometers with a fixed distance between the radiation source and detector can reliably determine the concentration of bilirubin, oxy- and deoxyhaemoglobin in the dermis tissues and the tissue structure parameter characterising the size of its effective scatterers. We present the examples of quantitative analysis of the experimental data, confirming the correctness of estimates of biophysical parameters of skin using the obtained analytical expressions.

Optimal Tuner Selection for Kalman Filter-Based Aircraft Engine Performance Estimation

NASA Technical Reports Server (NTRS)

Simon, Donald L.; Garg, Sanjay

2010-01-01

A linear point design methodology for minimizing the error in on-line Kalman filter-based aircraft engine performance estimation applications is presented. This technique specifically addresses the underdetermined estimation problem, where there are more unknown parameters than available sensor measurements. A systematic approach is applied to produce a model tuning parameter vector of appropriate dimension to enable estimation by a Kalman filter, while minimizing the estimation error in the parameters of interest. Tuning parameter selection is performed using a multi-variable iterative search routine which seeks to minimize the theoretical mean-squared estimation error. This paper derives theoretical Kalman filter estimation error bias and variance values at steady-state operating conditions, and presents the tuner selection routine applied to minimize these values. Results from the application of the technique to an aircraft engine simulation are presented and compared to the conventional approach of tuner selection. Experimental simulation results are found to be in agreement with theoretical predictions. The new methodology is shown to yield a significant improvement in on-line engine performance estimation accuracy

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.

Scaled CMOS Technology Reliability Users Guide

NASA Technical Reports Server (NTRS)

White, Mark

2010-01-01

The desire to assess the reliability of emerging scaled microelectronics technologies through faster reliability trials and more accurate acceleration models is the precursor for further research and experimentation in this relevant field. The effect of semiconductor scaling on microelectronics product reliability is an important aspect to the high reliability application user. From the perspective of a customer or user, who in many cases must deal with very limited, if any, manufacturer's reliability data to assess the product for a highly-reliable application, product-level testing is critical in the characterization and reliability assessment of advanced nanometer semiconductor scaling effects on microelectronics reliability. A methodology on how to accomplish this and techniques for deriving the expected product-level reliability on commercial memory products are provided.Competing mechanism theory and the multiple failure mechanism model are applied to the experimental results of scaled SDRAM products. Accelerated stress testing at multiple conditions is applied at the product level of several scaled memory products to assess the performance degradation and product reliability. Acceleration models are derived for each case. For several scaled SDRAM products, retention time degradation is studied and two distinct soft error populations are observed with each technology generation: early breakdown, characterized by randomly distributed weak bits with Weibull slope (beta)=1, and a main population breakdown with an increasing failure rate. Retention time soft error rates are calculated and a multiple failure mechanism acceleration model with parameters is derived for each technology. Defect densities are calculated and reflect a decreasing trend in the percentage of random defective bits for each successive product generation. A normalized soft error failure rate of the memory data retention time in FIT/Gb and FIT/cm2 for several scaled SDRAM generations is presented revealing a power relationship. General models describing the soft error rates across scaled product generations are presented. The analysis methodology may be applied to other scaled microelectronic products and their key parameters.

Postural control model interpretation of stabilogram diffusion analysis

NASA Technical Reports Server (NTRS)

Peterka, R. J.

2000-01-01

Collins and De Luca [Collins JJ. De Luca CJ (1993) Exp Brain Res 95: 308-318] introduced a new method known as stabilogram diffusion analysis that provides a quantitative statistical measure of the apparently random variations of center-of-pressure (COP) trajectories recorded during quiet upright stance in humans. This analysis generates a stabilogram diffusion function (SDF) that summarizes the mean square COP displacement as a function of the time interval between COP comparisons. SDFs have a characteristic two-part form that suggests the presence of two different control regimes: a short-term open-loop control behavior and a longer-term closed-loop behavior. This paper demonstrates that a very simple closed-loop control model of upright stance can generate realistic SDFs. The model consists of an inverted pendulum body with torque applied at the ankle joint. This torque includes a random disturbance torque and a control torque. The control torque is a function of the deviation (error signal) between the desired upright body position and the actual body position, and is generated in proportion to the error signal, the derivative of the error signal, and the integral of the error signal [i.e. a proportional, integral and derivative (PID) neural controller]. The control torque is applied with a time delay representing conduction, processing, and muscle activation delays. Variations in the PID parameters and the time delay generate variations in SDFs that mimic real experimental SDFs. This model analysis allows one to interpret experimentally observed changes in SDFs in terms of variations in neural controller and time delay parameters rather than in terms of open-loop versus closed-loop behavior.

Experimental and statistical determination of indicator parameters for the evaluation of fly ash and boiler ash PCDD/PCDF concentration from municipal solid waste incinerators.

PubMed

Streibel, T; Nordsieck, H; Neuer-Etscheidt, K; Schnelle-Kreis, J; Zimmermann, R

2007-04-01

On-line detectable indicator parameters in the flue gas of municipal solid waste incinerators (MSWI) such as chlorinated benzenes (PCBz) are well known surrogate compounds for gas-phase PCDD/PCDF concentration. In the here presented work derivation of indicators is broadened to the detection of fly and boiler ash fractions with increased PCDD/PCDF content. Subsequently these fractions could be subject to further treatment such as recirculation in the combustion chamber to destroy their PCDD/PCDF and other organic pollutants' content. Aim of this work was to detect suitable on-line detectable indicator parameters in the gas phase, which are well correlated to PCDD/PCDF concentration in the solid residues. For this, solid residues and gas-phase samples were taken at three MSWI plants in Bavaria. Analysis of the ash content from different plants yielded a broad variation range of PCDD/PCDF concentrations especially after disturbed combustion conditions. Even during normal operation conditions significantly increased PCDD/PCDF concentrations may occur after unanticipated disturbances. Statistical evaluation of gas phase and ash measurements was carried out by means of principal component analysis, uni- and multivariate correlation analysis. Surprisingly, well known indicators for gas-phase PCDD/PCDF concentration such as polychlorinated benzenes and phenols proved to be insufficiently correlated to PCDD/PCDF content of the solid residues. Moreover, no single parameter alone was found appropriate to describe the PCDD/PCDF content of fly and boiler ashes. On the other hand, multivariate fitting of three or four parameters yielded convenient correlation coefficients of at least r=0.8 for every investigated case. Thereby, comprehension of plant operation parameters such as temperatures and air flow alongside concentrations of inorganic compounds in the gas phase (HCl, CO, SO2, NOx) gave the best results. However, the suitable set of parameters suited best for estimation of PCDD/PCDF concentration in solid residues has to be derived anew for each individual plant and type of ash.

Monte Carlo simulations of the dose from imaging with GE eXplore 120 micro-CT using GATE

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

Bretin, Florian; Bahri, Mohamed Ali; Luxen, André

Purpose: Small animals are increasingly used as translational models in preclinical imaging studies involving microCT, during which the subjects can be exposed to large amounts of radiation. While the radiation levels are generally sublethal, studies have shown that low-level radiation can change physiological parameters in mice. In order to rule out any influence of radiation on the outcome of such experiments, or resulting deterministic effects in the subjects, the levels of radiation involved need to be addressed. The aim of this study was to investigate the radiation dose delivered by the GE eXplore 120 microCT non-invasively using Monte Carlo simulationsmore » in GATE and to compare results to previously obtained experimental values. Methods: Tungsten X-ray spectra were simulated at 70, 80, and 97 kVp using an analytical tool and their half-value layers were simulated for spectra validation against experimentally measured values of the physical X-ray tube. A Monte Carlo model of the microCT system was set up and four protocols that are regularly applied to live animal scanning were implemented. The computed tomography dose index (CTDI) inside a PMMA phantom was derived and multiple field of view acquisitions were simulated using the PMMA phantom, a representative mouse and rat. Results: Simulated half-value layers agreed with experimentally obtained results within a 7% error window. The CTDI ranged from 20 to 56 mGy and closely matched experimental values. Derived organ doses in mice reached 459 mGy in bones and up to 200 mGy in soft tissue organs using the highest energy protocol. Dose levels in rats were lower due to the increased mass of the animal compared to mice. The uncertainty of all dose simulations was below 14%. Conclusions: Monte Carlo simulations proved a valuable tool to investigate the 3D dose distribution in animals from microCT. Small animals, especially mice (due to their small volume), receive large amounts of radiation from the GE eXplore 120 microCT, which might alter physiological parameters in a longitudinal study setup.« less

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons.

PubMed

Prampolini, Giacomo; Campetella, Marco; De Mitri, Nicola; Livotto, Paolo Roberto; Cacelli, Ivo

2016-11-08

A robust and automated protocol for the derivation of sound force field parameters, suitable for condensed-phase classical simulations, is here tested and validated on several halogenated hydrocarbons, a class of compounds for which standard force fields have often been reported to deliver rather inaccurate performances. The major strength of the proposed protocol is that all of the parameters are derived only from first principles because all of the information required is retrieved from quantum mechanical data, purposely computed for the investigated molecule. This a priori parametrization is carried out separately for the intra- and intermolecular contributions to the force fields, respectively exploiting the Joyce and Picky programs, previously developed in our group. To avoid high computational costs, all quantum mechanical calculations were performed exploiting the density functional theory. Because the choice of the functional is known to be crucial for the description of the intermolecular interactions, a specific procedure is proposed, which allows for a reliable benchmark of different functionals against higher-level data. The intramolecular and intermolecular contribution are eventually joined together, and the resulting quantum mechanically derived force field is thereafter employed in lengthy molecular dynamics simulations to compute several thermodynamic properties that characterize the resulting bulk phase. The accuracy of the proposed parametrization protocol is finally validated by comparing the computed macroscopic observables with the available experimental counterparts. It is found that, on average, the proposed approach is capable of yielding a consistent description of the investigated set, often outperforming the literature standard force fields, or at least delivering results of similar accuracy.

Macroscopic singlet oxygen model incorporating photobleaching as an input parameter

NASA Astrophysics Data System (ADS)

Kim, Michele M.; Finlay, Jarod C.; Zhu, Timothy C.

2015-03-01

A macroscopic singlet oxygen model for photodynamic therapy (PDT) has been used extensively to calculate the reacted singlet oxygen concentration for various photosensitizers. The four photophysical parameters (ξ, σ, β, δ) and threshold singlet oxygen dose ([1O2]r,sh) can be found for various drugs and drug-light intervals using a fitting algorithm. The input parameters for this model include the fluence, photosensitizer concentration, optical properties, and necrosis radius. An additional input variable of photobleaching was implemented in this study to optimize the results. Photobleaching was measured by using the pre-PDT and post-PDT sensitizer concentrations. Using the RIF model of murine fibrosarcoma, mice were treated with a linear source with fluence rates from 12 - 150 mW/cm and total fluences from 24 - 135 J/cm. The two main drugs investigated were benzoporphyrin derivative monoacid ring A (BPD) and 2-[1-hexyloxyethyl]-2-devinyl pyropheophorbide-a (HPPH). Previously published photophysical parameters were fine-tuned and verified using photobleaching as the additional fitting parameter. Furthermore, photobleaching can be used as an indicator of the robustness of the model for the particular mouse experiment by comparing the experimental and model-calculated photobleaching ratio.

Material parameter computation for multi-layered vocal fold models.

PubMed

Schmidt, Bastian; Stingl, Michael; Leugering, Günter; Berry, David A; Döllinger, Michael

2011-04-01

Today, the prevention and treatment of voice disorders is an ever-increasing health concern. Since many occupations rely on verbal communication, vocal health is necessary just to maintain one's livelihood. Commonly applied models to study vocal fold vibrations and air flow distributions are self sustained physical models of the larynx composed of artificial silicone vocal folds. Choosing appropriate mechanical parameters for these vocal fold models while considering simplifications due to manufacturing restrictions is difficult but crucial for achieving realistic behavior. In the present work, a combination of experimental and numerical approaches to compute material parameters for synthetic vocal fold models is presented. The material parameters are derived from deformation behaviors of excised human larynges. The resulting deformations are used as reference displacements for a tracking functional to be optimized. Material optimization was applied to three-dimensional vocal fold models based on isotropic and transverse-isotropic material laws, considering both a layered model with homogeneous material properties on each layer and an inhomogeneous model. The best results exhibited a transversal-isotropic inhomogeneous (i.e., not producible) model. For the homogeneous model (three layers), the transversal-isotropic material parameters were also computed for each layer yielding deformations similar to the measured human vocal fold deformations.

Activation and quenching of the phototransduction cascade in retinal cones as inferred from electrophysiology and mathematical modeling

PubMed Central

Astakhova, Luba; Firsov, Michael

2015-01-01

Purpose To experimentally identify and quantify factors responsible for the lower sensitivity of retinal cones compared to rods. Methods Electrical responses of frog rods and fish (Carassius) cones to short flashes of light were recorded using the suction pipette technique. A fast solution changer was used to apply a solution that fixed intracellular Ca2+ concentration at the prestimulus level, thereby disabling Ca2+ feedback, to the outer segment (OS). The results were analyzed with a specially designed mathematical model of phototransduction. The model included all basic processes of activation and quenching of the phototransduction cascade but omitted unnecessary mechanistic details of each step. Results Judging from the response versus intensity curves, Carassius cones were two to three orders of magnitude less sensitive than frog rods. There was a large scatter in sensitivity among individual cones, with red-sensitive cones being on average approximately two times less sensitive than green-sensitive ones. The scatter was mostly due to different signal amplification, since the kinetic parameters of the responses among cones were far less variable than sensitivity. We argue that the generally accepted definition of the biochemical amplification in phototransduction cannot be used for comparing amplification in rods and cones, since it depends on an irrelevant factor, that is, the cell’s volume. We also show that the routinely used simplified parabolic curve fitting to an initial phase of the response leads to a few-fold underestimate of the amplification. We suggest a new definition of the amplification that only includes molecular parameters of the cascade activation, and show how it can be derived from experimental data. We found that the mathematical model with unrestrained parameters can yield an excellent fit to experimental responses. However, the fits with wildly different sets of parameters can be virtually indistinguishable, and therefore cannot provide meaningful data on underlying mechanisms. Based on results of Ca2+-clamp experiments, we developed an approach to strongly constrain the values of many key parameters that set the time course and sensitivity of the photoresponse (such as the dark turnover rate of cGMP, rates of turnoffs of the photoactivated visual pigment and phosphodiesterase, and kinetics of Ca2+ feedback). We show that applying these constraints to our mathematical model enables accurate determination of the biochemical amplification in phototransduction. It appeared that, contrary to many suggestions, maximum biochemical amplification derived for “best” Carassius cones was as high as in frog rods. On the other hand, all turnoff and recovery reactions in cones proceeded approximately 10 times faster than in rods. Conclusions The main cause of the differing sensitivity of rods and cones is cones’ ability to terminate their photoresponse faster. PMID:25866462

Molecular dynamics force-field refinement against quasi-elastic neutron scattering data

DOE PAGES

Borreguero Calvo, Jose M.; Lynch, Vickie E.

2015-11-23

Quasi-elastic neutron scattering (QENS) is one of the experimental techniques of choice for probing the dynamics at length and time scales that are also in the realm of full-atom molecular dynamics (MD) simulations. This overlap enables extension of current fitting methods that use time-independent equilibrium measurements to new methods fitting against dynamics data. We present an algorithm that fits simulation-derived incoherent dynamical structure factors against QENS data probing the diffusive dynamics of the system. We showcase the difficulties inherent to this type of fitting problem, namely, the disparity between simulation and experiment environment, as well as limitations in the simulationmore » due to incomplete sampling of phase space. We discuss a methodology to overcome these difficulties and apply it to a set of full-atom MD simulations for the purpose of refining the force-field parameter governing the activation energy of methyl rotation in the octa-methyl polyhedral oligomeric silsesquioxane molecule. Our optimal simulated activation energy agrees with the experimentally derived value up to a 5% difference, well within experimental error. We believe the method will find applicability to other types of diffusive motions and other representation of the systems such as coarse-grain models where empirical fitting is essential. In addition, the refinement method can be extended to the coherent dynamic structure factor with no additional effort.« less

A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method.

PubMed

Giese, Timothy J; York, Darrin M

2018-03-13

There has been a resurgence of interest in free energy methods motivated by the performance enhancements offered by molecular dynamics (MD) software written for specialized hardware, such as graphics processing units (GPUs). In this work, we exploit the properties of a parameter-interpolated thermodynamic integration (PI-TI) method to connect states by their molecular mechanical (MM) parameter values. This pathway is shown to be better behaved for Mg 2+ → Ca 2+ transformations than traditional linear alchemical pathways (with and without soft-core potentials). The PI-TI method has the practical advantage that no modification of the MD code is required to propagate the dynamics, and unlike with linear alchemical mixing, only one electrostatic evaluation is needed (e.g., single call to particle-mesh Ewald) leading to better performance. In the case of AMBER, this enables all the performance benefits of GPU-acceleration to be realized, in addition to unlocking the full spectrum of features available within the MD software, such as Hamiltonian replica exchange (HREM). The TI derivative evaluation can be accomplished efficiently in a post-processing step by reanalyzing the statistically independent trajectory frames in parallel for high throughput. We also show how one can evaluate the particle mesh Ewald contribution to the TI derivative evaluation without needing to perform two reciprocal space calculations. We apply the PI-TI method with HREM on GPUs in AMBER to predict p K a values in double stranded RNA molecules and make comparison with experiments. Convergence to under 0.25 units for these systems required 100 ns or more of sampling per window and coupling of windows with HREM. We find that MM charges derived from ab initio QM/MM fragment calculations improve the agreement between calculation and experimental results.

Acoustic fluidization and the scale dependence of impact crater morphology

NASA Technical Reports Server (NTRS)

Melosh, H. J.; Gaffney, E. S.

1983-01-01

A phenomenological Bingham plastic model has previously been shown to provide an adequate description of the collapse of impact craters. This paper demonstrates that the Bingham parameters may be derived from a model in which acoustic energy generated during excavation fluidizes the rock debris surrounding the crater. Experimental support for the theoretical flow law is presented. Although the Bingham yield stress cannot be computed without detailed knowledge of the initial acoustic field, the Bingham viscosity is derived from a simple argument which shows that it increases as the 3/2 power of crater diameter, consistent with observation. Crater collapse may occur in material with internal dissipation Q as low as 100, comparable to laboratory observations of dissipation in granular materials. Crater collapse thus does not require that the acoustic field be regenerated during flow.

On the track to silica-supported tungsten oxo metathesis catalysts: input from 17O solid-state NMR.

PubMed

Merle, Nicolas; Girard, Guillaume; Popoff, Nicolas; De Mallmann, Aimery; Bouhoute, Yassine; Trébosc, Julien; Berrier, Elise; Paul, Jean-François; Nicholas, Christopher P; Del Rosal, Iker; Maron, Laurent; Gauvin, Régis M; Delevoye, Laurent; Taoufik, Mostafa

2013-09-03

The grafting of an oxo chloro trisalkyl tungsten derivative on silica dehydroxylated at 700 °C was studied by several techniques that showed reaction via W-Cl cleavage, to afford a well-defined precatalyst for alkene metathesis. This was further confirmed by DFT calculations on the grafting process. (17)O labeling of the oxo moiety of a series of related molecular and supported tungsten oxo derivatives was achieved, and the corresponding (17)O MAS NMR spectra were recorded. Combined experimental and theoretical NMR studies yielded information on the local structure of the surface species. Assessment of the (17)O NMR parameters also confirmed the nature of the grafting pathway by ruling out other possible grafting schemes, thanks to highly characteristic anisotropic features arising from the quadrupolar and chemical shift interactions.

Tutorial on Fourier space coverage for scattering experiments, with application to SAR

NASA Astrophysics Data System (ADS)

Deming, Ross W.

2010-04-01

The Fourier Diffraction Theorem relates the data measured during electromagnetic, optical, or acoustic scattering experiments to the spatial Fourier transform of the object under test. The theorem is well-known, but since it is based on integral equations and complicated mathematical expansions, the typical derivation may be difficult for the non-specialist. In this paper, the theorem is derived and presented using simple geometry, plus undergraduatelevel physics and mathematics. For practitioners of synthetic aperture radar (SAR) imaging, the theorem is important to understand because it leads to a simple geometric and graphical understanding of image resolution and sampling requirements, and how they are affected by radar system parameters and experimental geometry. Also, the theorem can be used as a starting point for imaging algorithms and motion compensation methods. Several examples are given in this paper for realistic scenarios.

Geometric model from microscopic theory for nuclear absorption

NASA Technical Reports Server (NTRS)

John, Sarah; Townsend, Lawrence W.; Wilson, John W.; Tripathi, Ram K.

1993-01-01

A parameter-free geometric model for nuclear absorption is derived herein from microscopic theory. The expression for the absorption cross section in the eikonal approximation, taken in integral form, is separated into a geometric contribution that is described by an energy-dependent effective radius and two surface terms that cancel in an asymptotic series expansion. For collisions of light nuclei, an expression for the effective radius is derived from harmonic oscillator nuclear density functions. A direct extension to heavy nuclei with Woods-Saxon densities is made by identifying the equivalent half-density radius for the harmonic oscillator functions. Coulomb corrections are incorporated, and a simplified geometric form of the Bradt-Peters type is obtained. Results spanning the energy range from 1 MeV/nucleon to 1 GeV/nucleon are presented. Good agreement with experimental results is obtained.

Geometric model for nuclear absorption from microscopic theory

NASA Technical Reports Server (NTRS)

John, S.; Townsend, L. W.; Wilson, J. W.; Tripathi, R. K.

1993-01-01

A parameter-free geometric model for nuclear absorption is derived from microscopic theory. The expression for the absorption cross section in the eikonal approximation taken in integral form is separated into a geometric contribution, described by an energy-dependent effective radius, and two surface terms which are shown to cancel in an asymptotic series expansion. For collisions of light nuclei, an expression for the effective radius is derived using harmonic-oscillator nuclear density functions. A direct extension to heavy nuclei with Woods-Saxon densities is made by identifying the equivalent half density radius for the harmonic-oscillator functions. Coulomb corrections are incorporated and a simplified geometric form of the Bradt-Peters type obtained. Results spanning the energy range of 1 MeV/nucleon to 1 GeV/nucleon are presented. Good agreement with experimental results are obtained.

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.

Faraday rotation dispersion microscopy imaging of diamagnetic and chiral liquids with pulsed magnetic field.

PubMed

Suwa, Masayori; Nakano, Yusuke; Tsukahara, Satoshi; Watarai, Hitoshi

2013-05-21

We have constructed an experimental setup for Faraday rotation dispersion imaging and demonstrated the performance of a novel imaging principle. By using a pulsed magnetic field and a polarized light synchronized to the magnetic field, quantitative Faraday rotation images of diamagnetic organic liquids in glass capillaries were observed. Nonaromatic hydrocarbons, benzene derivatives, and naphthalene derivatives were clearly distinguished by the Faraday rotation images due to the difference in Verdet constants. From the wavelength dispersion of the Faraday rotation images in the visible region, it was found that the resonance wavelength in the UV region, which was estimated based on the Faraday B-term, could be used as characteristic parameters for the imaging of the liquids. Furthermore, simultaneous acquisition of Faraday rotation image and natural optical rotation image was demonstrated for chiral organic liquids.

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.

CNT based actuators: experimental and theoretical investigation of the in-plain strain generation.

PubMed

Riemenschneider, Johannes; Temmen, Hubert; Monner, Hans Peter

2007-10-01

Actuators based on carbon nanotubes (CNT) have the potential to generate high forces at very low voltages. The density of the raw material is just 1330 kg/m3, which makes them well applicable for lightweight applications. Moreover, active strains of up to 1% can be achieved-due to the CNTs dimensional changes on charge injection. Therefore the nanotubes have to be arranged and electrically wired like electrodes of a capacitor. Immersing the nanotubes in an electrolyte increases the capacity of the system by allowing electro-chemical double layers to be built around the CNT. For the experimental investigation of the strain generation, carbon nanotube sheets are manufactured by vacuum filtration. The in-plain strain response is being examined, when applying a voltage to the system. This paper presents experimental investigations of the systems response in dependence of varying system parameters like capacity and resistance. Dependencies of the actuator system were formulated from these experimental results. A guideline of how to improve a CNT based actuator is derived from these dependencies.

Investigation of the adsorption mechanism of a peptide in reversed phase liquid chromatography, from pH controlled and uncontrolled solutions

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

Gritti, Fabrice; Guiochon, Georges A

2009-01-01

The single-component equilibrium adsorption of the tripeptide Leucyl-Leucyl-Leucine (LLL) on a high-efficiency Jupiter Proteo column (C{sub 12}) was investigated experimentally and modeled theoretically. The experimental equilibrium isotherms of LLL for adsorption on a C{sub 12} packing material from an aqueous solution of methanol (48%) and trifluoroacetic acid (0.1%) were measured by frontal analysis (FA). The FA measurements were done with two solutions, one in which the pH was controlled, the other in which it was not. Two solutions of LLL in the mobile phase were prepared (4.3 and 5.4 g/L) and their pH measured (2.94 and 2.88), respectively. The firstmore » solution was titrated with TFA to match the pH of the mobile phase (2.03), so its pH was controlled. The pH of the other solution was left uncontrolled. In both cases the isotherms could be modeled by a bi-Langmuir equation, a choice consistent with the bimodal affinity energy distribution (AED) obtained for LLL. The isotherm parameters derived from the inverse method (IM) of isotherm determination under controlled pH conditions (by fitting calculated profiles to experimental breakthrough profiles) are in a good agreement with those derived from the FA data. Under uncontrolled pH conditions, the application of IM suggests the coexistence of two different adsorption mechanisms. According to the isotherm parameters found by these three methods (FA, AED and IM), the C{sub 12}-bonded silica can adsorb around 500 and 70 g/L of LLL under controlled and uncontrolled pH conditions, respectively. The adsorption of LLL on the C{sub 12} material strongly depends on the pH of the mobile phase and on the quantity of TFA added, which plays the role of an ion-pairing agent.« less

A drift-diffusion checkpoint model predicts a highly variable and growth-factor-sensitive portion of the cell cycle G1 phase.

PubMed

Jones, Zack W; Leander, Rachel; Quaranta, Vito; Harris, Leonard A; Tyson, Darren R

2018-01-01

Even among isogenic cells, the time to progress through the cell cycle, or the intermitotic time (IMT), is highly variable. This variability has been a topic of research for several decades and numerous mathematical models have been proposed to explain it. Previously, we developed a top-down, stochastic drift-diffusion+threshold (DDT) model of a cell cycle checkpoint and showed that it can accurately describe experimentally-derived IMT distributions [Leander R, Allen EJ, Garbett SP, Tyson DR, Quaranta V. Derivation and experimental comparison of cell-division probability densities. J. Theor. Biol. 2014;358:129-135]. Here, we use the DDT modeling approach for both descriptive and predictive data analysis. We develop a custom numerical method for the reliable maximum likelihood estimation of model parameters in the absence of a priori knowledge about the number of detectable checkpoints. We employ this method to fit different variants of the DDT model (with one, two, and three checkpoints) to IMT data from multiple cell lines under different growth conditions and drug treatments. We find that a two-checkpoint model best describes the data, consistent with the notion that the cell cycle can be broadly separated into two steps: the commitment to divide and the process of cell division. The model predicts one part of the cell cycle to be highly variable and growth factor sensitive while the other is less variable and relatively refractory to growth factor signaling. Using experimental data that separates IMT into G1 vs. S, G2, and M phases, we show that the model-predicted growth-factor-sensitive part of the cell cycle corresponds to a portion of G1, consistent with previous studies suggesting that the commitment step is the primary source of IMT variability. These results demonstrate that a simple stochastic model, with just a handful of parameters, can provide fundamental insights into the biological underpinnings of cell cycle progression.

Determination of key diffusion and partition parameters and their use in migration modelling of benzophenone from low-density polyethylene (LDPE) into different foodstuffs.

PubMed

Maia, Joaquim; Rodríguez-Bernaldo de Quirós, Ana; Sendón, Raquel; Cruz, José Manuel; Seiler, Annika; Franz, Roland; Simoneau, Catherine; Castle, Laurence; Driffield, Malcolm; Mercea, Peter; Oldring, Peter; Tosa, Valer; Paseiro, Perfecto

2016-01-01

The mass transport process (migration) of a model substance, benzophenone (BZP), from LDPE into selected foodstuffs at three temperatures was studied. A mathematical model based on Fick's Second Law of Diffusion was used to simulate the migration process and a good correlation between experimental and predicted values was found. The acquired results contribute to a better understanding of this phenomenon and the parameters so-derived were incorporated into the migration module of the recently launched FACET tool (Flavourings, Additives and Food Contact Materials Exposure Tool). The migration tests were carried out at different time-temperature conditions, and BZP was extracted from LDPE and analysed by HPLC-DAD. With all data, the parameters for migration modelling (diffusion and partition coefficients) were calculated. Results showed that the diffusion coefficients (within both the polymer and the foodstuff) are greatly affected by the temperature and food's physical state, whereas the partition coefficient was affected significantly only by food characteristics, particularly fat content.

Strain, magnetic anisotropy, and anisotropic magnetoresistance in (Ga,Mn)As on high-index substrates: Application to (113)A -oriented layers

NASA Astrophysics Data System (ADS)

Dreher, L.; Donhauser, D.; Daeubler, J.; Glunk, M.; Rapp, C.; Schoch, W.; Sauer, R.; Limmer, W.

2010-06-01

Based on a detailed theoretical examination of the lattice distortion in high-index epilayers in terms of continuum mechanics, expressions are deduced that allow the calculation and experimental determination of the strain tensor for (hhl) -oriented (Ga,Mn)As layers. Analytical expressions are derived for the strain-dependent free-energy density and for the resistivity tensor for monoclinic and orthorhombic crystal symmetries, phenomenologically describing the magnetic anisotropy and anisotropic magnetoresistance by appropriate anisotropy and resistivity parameters, respectively. Applying the results to (113)A orientation with monoclinic crystal symmetry, the expressions are used to determine the strain tensor and the shear angle of a series of (113)A -oriented (Ga,Mn)As layers by high-resolution x-ray diffraction and to probe the magnetic anisotropy and anisotropic magnetoresistance at 4.2 K by means of angle-dependent magnetotransport. Whereas the transverse-resistivity parameters are nearly unaffected by the magnetic field, the parameters describing the longitudinal resistivity are strongly field dependent.

Fast pyrolysis kinetics of alkali lignin: Evaluation of apparent rate parameters and product time evolution.

PubMed

Ojha, Deepak Kumar; Viju, Daniel; Vinu, R

2017-10-01

In this study, the apparent kinetics of fast pyrolysis of alkali lignin was evaluated by obtaining isothermal mass loss data in the timescale of 2-30s at 400-700°C in an analytical pyrolyzer. The data were analyzed using different reaction models to determine the rate constants and apparent rate parameters. First order and one dimensional diffusion models resulted in good fits with experimental data with apparent activation energy of 23kJmol -1 . Kinetic compensation effect was established using a large number of kinetic parameters reported in the literature for pyrolysis of different lignins. The time evolution of the major functional groups in the pyrolysate was analyzed using in situ Fourier transform infrared spectroscopy. Maximum production of the volatiles occurred around 10-12s. A clear transformation of guaiacols to phenol, catechol and their derivatives, and aromatic hydrocarbons was observed with increasing temperature. The plausible reaction steps involved in various transformations are discussed. Copyright © 2017 Elsevier Ltd. All rights reserved.

A strain-hardening bi-power law for the nonlinear behaviour of biological soft tissues.

PubMed

Nicolle, S; Vezin, P; Palierne, J-F

2010-03-22

Biological soft tissues exhibit a strongly nonlinear viscoelastic behaviour. Among parenchymous tissues, kidney and liver remain less studied than brain, and a first goal of this study is to report additional material properties of kidney and liver tissues in oscillatory shear and constant shear rate tests. Results show that the liver tissue is more compliant but more strain hardening than kidney. A wealth of multi-parameter mathematical models has been proposed for describing the mechanical behaviour of soft tissues. A second purpose of this work is to develop a new constitutive law capable of predicting our experimental data in the both linear and nonlinear viscoelastic regime with as few parameters as possible. We propose a nonlinear strain-hardening fractional derivative model in which six parameters allow fitting the viscoelastic behaviour of kidney and liver tissues for strains ranging from 0.01 to 1 and strain rates from 0.0151 s(-1) to 0.7s(-1). Copyright (c) 2009 Elsevier Ltd. All rights reserved.

How Hot Precursor Modify Island Nucleation: A Rate-Equation Model

NASA Astrophysics Data System (ADS)

Morales-Cifuentes, Josue; Einstein, T. L.; Pimpinelli, Alberto

2015-03-01

We describe the analysis, based on rate equations, of the hot precursor model mentioned in the previous talk. Two key parameters are the competing times of ballistic monomers decaying into thermalized monomers vs. being captured by an island, which naturally define a ``thermalization'' scale for the system. We interpret the energies and dimmensionless parameters used in the model, and provide both an implicit analytic solution and a convenient asymptotic approximation. Further analysis reveals novel scaling regimes and nonmonotonic crossovers between them. To test our model, we applied it to experiments on parahexaphenyl (6P) on sputtered mica. With the resulting parameters, the curves derived from our analytic treatment account very well for the data at the 4 different temperatures. The fit shows that the high-flux regime corresponds not to ALA (attachment-limited aggregation) or HMA (hot monomer aggregation) but rather to an intermediate scaling regime related to DLA (diffusion-limited aggregation). We hope this work stimulates further experimental investigations. Work at UMD supported by NSF CHE 13-05892.

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.

Differential equations governing slip-induced pore-pressure fluctuations in a water-saturated granular medium

USGS Publications Warehouse

Iverson, R.M.

1993-01-01

Macroscopic frictional slip in water-saturated granular media occurs commonly during landsliding, surface faulting, and intense bedload transport. A mathematical model of dynamic pore-pressure fluctuations that accompany and influence such sliding is derived here by both inductive and deductive methods. The inductive derivation shows how the governing differential equations represent the physics of the steadily sliding array of cylindrical fiberglass rods investigated experimentally by Iverson and LaHusen (1989). The deductive derivation shows how the same equations result from a novel application of Biot's (1956) dynamic mixture theory to macroscopic deformation. The model consists of two linear differential equations and five initial and boundary conditions that govern solid displacements and pore-water pressures. Solid displacements and water pressures are strongly coupled, in part through a boundary condition that ensures mass conservation during irreversible pore deformation that occurs along the bumpy slip surface. Feedback between this deformation and the pore-pressure field may yield complex system responses. The dual derivations of the model help explicate key assumptions. For example, the model requires that the dimensionless parameter B, defined here through normalization of Biot's equations, is much larger than one. This indicates that solid-fluid coupling forces are dominated by viscous rather than inertial effects. A tabulation of physical and kinematic variables for the rod-array experiments of Iverson and LaHusen and for various geologic phenomena shows that the model assumptions commonly are satisfied. A subsequent paper will describe model tests against experimental data. ?? 1993 International Association for Mathematical Geology.

A nonlinear CDM based damage growth law for ductile materials

NASA Astrophysics Data System (ADS)

Gautam, Abhinav; Priya Ajit, K.; Sarkar, Prabir Kumar

2018-02-01

A nonlinear ductile damage growth criterion is proposed based on continuum damage mechanics (CDM) approach. The model is derived in the framework of thermodynamically consistent CDM assuming damage to be isotropic. In this study, the damage dissipation potential is also derived to be a function of varying strain hardening exponent in addition to damage strain energy release rate density. Uniaxial tensile tests and load-unload-cyclic tensile tests for AISI 1020 steel, AISI 1030 steel and Al 2024 aluminum alloy are considered for the determination of their respective damage variable D and other parameters required for the model(s). The experimental results are very closely predicted, with a deviation of 0%-3%, by the proposed model for each of the materials. The model is also tested with predictabilities of damage growth by other models in the literature. Present model detects the state of damage quantitatively at any level of plastic strain and uses simpler material tests to find the parameters of the model. So, it should be useful in metal forming industries to assess the damage growth for the desired deformation level a priori. The superiority of the new model is clarified by the deviations in the predictability of test results by other models.

Initiating heavy-atom-based phasing by multi-dimensional molecular replacement.

PubMed

Pedersen, Bjørn Panyella; Gourdon, Pontus; Liu, Xiangyu; Karlsen, Jesper Lykkegaard; Nissen, Poul

2016-03-01

To obtain an electron-density map from a macromolecular crystal the phase problem needs to be solved, which often involves the use of heavy-atom derivative crystals and concomitant heavy-atom substructure determination. This is typically performed by dual-space methods, direct methods or Patterson-based approaches, which however may fail when only poorly diffracting derivative crystals are available. This is often the case for, for example, membrane proteins. Here, an approach for heavy-atom site identification based on a molecular-replacement parameter matrix (MRPM) is presented. It involves an n-dimensional search to test a wide spectrum of molecular-replacement parameters, such as different data sets and search models with different conformations. Results are scored by the ability to identify heavy-atom positions from anomalous difference Fourier maps. The strategy was successfully applied in the determination of a membrane-protein structure, the copper-transporting P-type ATPase CopA, when other methods had failed to determine the heavy-atom substructure. MRPM is well suited to proteins undergoing large conformational changes where multiple search models should be considered, and it enables the identification of weak but correct molecular-replacement solutions with maximum contrast to prime experimental phasing efforts.

LIPID11: A Modular Framework for Lipid Simulations using Amber

PubMed Central

Skjevik, Åge A.; Madej, Benjamin D.; Walker, Ross C.; eigen, Knut T

2013-01-01

Accurate simulation of complex lipid bilayers has long been a goal in condensed phase molecular dynamics (MD). Structure and function of membrane-bound proteins are highly dependent on the lipid bilayer environment and are challenging to study through experimental methods. Within Amber, there has been limited focus on lipid simulations, although some success has been seen with the use of the General Amber Force Field (GAFF). However, to date there are no dedicated Amber lipid force fields. In this paper we describe a new charge derivation strategy for lipids consistent with the Amber RESP approach, and a new atom and residue naming and type convention. In the first instance, we have combined this approach with GAFF parameters. The result is LIPID11, a flexible, modular framework for the simulation of lipids that is fully compatible with the existing Amber force fields. The charge derivation procedure, capping strategy and nomenclature for LIPID11, along with preliminary simulation results and a discussion of the planned long-term parameter development are presented here. Our findings suggest that Lipid11 is a modular framework feasible for phospholipids and a flexible starting point for the development of a comprehensive, Amber-compatible lipid force field. PMID:22916730