Sample records for theoretically predicted values

  1. How Massive Can Stars Be?

    ERIC Educational Resources Information Center

    Pinochet, Jorge; Van Sint Jan, Michael

    2017-01-01

    Theoretical assessment of the upper limit of a star's mass is a difficult problem which lies at the frontier of astrophysical research. In this article we develop a simple and plausible argument to estimate this value. The value at which we arrive is ~228 solar masses; well within the range of predicted accepted theoretical values. Towards the end…

  2. Gravity-darkening exponents in semi-detached binary systems from their photometric observations. II.

    NASA Astrophysics Data System (ADS)

    Djurašević, G.; Rovithis-Livaniou, H.; Rovithis, P.; Georgiades, N.; Erkapić, S.; Pavlović, R.

    2006-01-01

    This second part of our study concerning gravity-darkening presents the results for 8 semi-detached close binary systems. From the light-curve analysis of these systems the exponent of the gravity-darkening (GDE) for the Roche lobe filling components has been empirically derived. The method used for the light-curve analysis is based on Roche geometry, and enables simultaneous estimation of the systems' parameters and the gravity-darkening exponents. Our analysis is restricted to the black-body approximation which can influence in some degree the parameter estimation. The results of our analysis are: 1) For four of the systems, namely: TX UMa, β Per, AW Cam and TW Cas, there is a very good agreement between empirically estimated and theoretically predicted values for purely convective envelopes. 2) For the AI Dra system, the estimated value of gravity-darkening exponent is greater, and for UX Her, TW And and XZ Pup lesser than corresponding theoretical predictions, but for all mentioned systems the obtained values of the gravity-darkening exponent are quite close to the theoretically expected values. 3) Our analysis has proved generally that with the correction of the previously estimated mass ratios of the components within some of the analysed systems, the theoretical predictions of the gravity-darkening exponents for stars with convective envelopes are highly reliable. The anomalous values of the GDE found in some earlier studies of these systems can be considered as the consequence of the inappropriate method used to estimate the GDE. 4) The empirical estimations of GDE given in Paper I and in the present study indicate that in the light-curve analysis one can apply the recent theoretical predictions of GDE with high confidence for stars with both convective and radiative envelopes.

  3. Theoretical and experimental prediction of the redox potentials of metallocene compounds

    NASA Astrophysics Data System (ADS)

    Li, Ya-Ping; Liu, Hai-Bo; Liu, Tao; Yu, Zhang-Yu

    2017-11-01

    The standard redox electrode potential ( E°) values of metallocene compounds are obtained theoretically with density functional theory (DFT) method at B3LYP/6-311++G( d, p) level and experimentally with cyclic voltammetry (CV). The theoretical E° values of metallocene compounds are in good agreement with experimental ones. We investigate the substituent effects on the redox properties of metallocene compounds. Among the four metallocene compounds, the E° values is largest for titanocene dichloride and smallest for ferrocene.

  4. Theoretical versus experimental results for the rotordynamic coefficients of eccentric, smooth, gas annular seal annular gas seals

    NASA Technical Reports Server (NTRS)

    Childs, Dara W.; Alexander, Chis

    1994-01-01

    This viewgraph presentation presents the following results: (1) The analytical results overpredict the experimental results for the direct stiffness values and incorrectly predict increasing stiffness with decreasing pressure ratios. (2) Theory correctly predicts increasing cross-coupled stiffness, K(sub YX), with increasing eccentricity and inlet preswirl. (3) Direct damping, C(sub XX), underpredicts the experimental results, but the analytical results do correctly show that damping increases with increasing eccentricity. (4) The whirl frequency values predicted by theory are insensitive to changes in the static eccentricity ratio. Although these values match perfectly with the experimental results at 16,000 rpm, the results at the lower speed do not correspond. (5) Theoretical and experimental mass flow rates match at 5000 rpm, but at 16,000 rpm the theoretical results overpredict the experimental mass flow rates. (6) Theory correctly shows the linear pressure profiles and the associated entrance losses with the specified rotor positions.

  5. Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

    PubMed Central

    2014-01-01

    We present four models of solution free-energy prediction for druglike molecules utilizing cheminformatics descriptors and theoretically calculated thermodynamic values. We make predictions of solution free energy using physics-based theory alone and using machine learning/quantitative structure–property relationship (QSPR) models. We also develop machine learning models where the theoretical energies and cheminformatics descriptors are used as combined input. These models are used to predict solvation free energy. While direct theoretical calculation does not give accurate results in this approach, machine learning is able to give predictions with a root mean squared error (RMSE) of ∼1.1 log S units in a 10-fold cross-validation for our Drug-Like-Solubility-100 (DLS-100) dataset of 100 druglike molecules. We find that a model built using energy terms from our theoretical methodology as descriptors is marginally less predictive than one built on Chemistry Development Kit (CDK) descriptors. Combining both sets of descriptors allows a further but very modest improvement in the predictions. However, in some cases, this is a statistically significant enhancement. These results suggest that there is little complementarity between the chemical information provided by these two sets of descriptors, despite their different sources and methods of calculation. Our machine learning models are also able to predict the well-known Solubility Challenge dataset with an RMSE value of 0.9–1.0 log S units. PMID:24564264

  6. Friction torque in thrust ball bearings grease lubricated

    NASA Astrophysics Data System (ADS)

    Ianuş, G.; Dumitraşcu, A. C.; Cârlescu, V.; Olaru, D. N.

    2016-08-01

    The authors investigated experimentally and theoretically the friction torque in a modified thrust ball bearing having only 3 balls operating at low axial load and lubricated with NGLI-00 and NGLI-2 greases. The experiments were made by using spin-down methodology and the results were compared with the theoretical values based on Biboulet&Houpert's rolling friction equations. Also, the results were compared with the theoretical values obtained with SKF friction model adapted for 3 balls. A very good correlation between experiments and Biboulet_&_Houpert's predicted results was obtained for the two greases. Also was observed that the theoretical values for the friction torque calculated with SKF model adapted for a thrust ball bearing having only 3 balls are smaller that the experimental values.

  7. Turbidity determination of the critical exponent eta in the liquid-liquid mixture methanol and cyclohexane.

    PubMed

    Lytle, Amy; Jacobs, D T

    2004-03-22

    The turbidity of the liquid-liquid mixture methanol-cyclohexane has been measured very near its critical point and used to test competing theoretical predictions and to determine the critical correlation-correction exponent eta. By measuring the ratio of the transmitted to incident light intensities over five decades in reduced temperature, we are able to determine that Ferrell's theoretical prediction for the turbidity explains the data with the correlation length amplitude xi0=0.330+/-0.003 nm and critical exponents eta=0.041+/-0.005 and nu=0.632+/-0.002. These values are consistent with the values measured before for xi0 in this system and with the exponents predicted by theory. The data allow five different theoretical expressions to be tested and to select two as being equivalent when very close to the critical point. (c) 2004 American Institute of Physics

  8. Theoretical survey on positronium formation and ionisation in positron atom scattering

    NASA Technical Reports Server (NTRS)

    Basu, Madhumita; Ghosh, A. S.

    1990-01-01

    The recent theoretical studies are surveyed and reported on the formation of exotic atoms in positron-hydrogen, positron-helium and positron-lithium scattering specially at intermediate energy region. The ionizations of these targets by positron impact was also considered. Theoretical predictions for both the processes are compared with existing measured values.

  9. Demographic influences on environmental value orientations and normative beliefs about national forest management

    Treesearch

    Jerry J. Vaske; Maureen P. Donnelly; Daniel R. Williams; Sandra Jonker

    2001-01-01

    Using the cognitive hierarchy as the theoretical foundation, this article examines the predictive influence of individuals' demographic characteristics on environmental value orientations and normative beliefs about national forest management. Data for this investigation were obtained from a random sample of Colorado residents (n = 960). As predicted by theory, a...

  10. Impact and Penetration Problems.

    DTIC Science & Technology

    1981-03-16

    constant is now determined theoretically. iii) By utilizing the formal similarity between the two criteria (1) and (3), we can predict the theoretical...cohesive strengths of various crystals. Once the experimental value for y is given, the calculations can be carried 4 out easily to determine the...analytical solution to the mixed boundary value problem yields the nonlocal displacement and stress fields. The nonlocal parameter c is determined by

  11. A Maximum Muscle Strength Prediction Formula Using Theoretical Grade 3 Muscle Strength Value in Daniels et al.'s Manual Muscle Test, in Consideration of Age: An Investigation of Hip and Knee Joint Flexion and Extension.

    PubMed

    Usa, Hideyuki; Matsumura, Masashi; Ichikawa, Kazuna; Takei, Hitoshi

    2017-01-01

    This study attempted to develop a formula for predicting maximum muscle strength value for young, middle-aged, and elderly adults using theoretical Grade 3 muscle strength value (moment fair: M f )-the static muscular moment to support a limb segment against gravity-from the manual muscle test by Daniels et al. A total of 130 healthy Japanese individuals divided by age group performed isometric muscle contractions at maximum effort for various movements of hip joint flexion and extension and knee joint flexion and extension, and the accompanying resisting force was measured and maximum muscle strength value (moment max, M m ) was calculated. Body weight and limb segment length (thigh and lower leg length) were measured, and M f was calculated using anthropometric measures and theoretical calculation. There was a linear correlation between M f and M m in each of the four movement types in all groups, excepting knee flexion in elderly. However, the formula for predicting maximum muscle strength was not sufficiently compatible in middle-aged and elderly adults, suggesting that the formula obtained in this study is applicable in young adults only.

  12. A Maximum Muscle Strength Prediction Formula Using Theoretical Grade 3 Muscle Strength Value in Daniels et al.'s Manual Muscle Test, in Consideration of Age: An Investigation of Hip and Knee Joint Flexion and Extension

    PubMed Central

    Matsumura, Masashi; Ichikawa, Kazuna; Takei, Hitoshi

    2017-01-01

    This study attempted to develop a formula for predicting maximum muscle strength value for young, middle-aged, and elderly adults using theoretical Grade 3 muscle strength value (moment fair: Mf)—the static muscular moment to support a limb segment against gravity—from the manual muscle test by Daniels et al. A total of 130 healthy Japanese individuals divided by age group performed isometric muscle contractions at maximum effort for various movements of hip joint flexion and extension and knee joint flexion and extension, and the accompanying resisting force was measured and maximum muscle strength value (moment max, Mm) was calculated. Body weight and limb segment length (thigh and lower leg length) were measured, and Mf was calculated using anthropometric measures and theoretical calculation. There was a linear correlation between Mf and Mm in each of the four movement types in all groups, excepting knee flexion in elderly. However, the formula for predicting maximum muscle strength was not sufficiently compatible in middle-aged and elderly adults, suggesting that the formula obtained in this study is applicable in young adults only. PMID:28133549

  13. When in doubt, seize the day? Security values, prosocial values, and proactivity under ambiguity.

    PubMed

    Grant, Adam M; Rothbard, Nancy P

    2013-09-01

    Researchers have suggested that both ambiguity and values play important roles in shaping employees' proactive behaviors, but have not theoretically or empirically integrated these factors. Drawing on theories of situational strength and values, we propose that ambiguity constitutes a weak situation that strengthens the relationship between the content of employees' values and their proactivity. A field study of 204 employees and their direct supervisors in a water treatment plant provided support for this contingency perspective. Ambiguity moderated the relationship between employees' security and prosocial values and supervisor ratings of proactivity. Under high ambiguity, security values predicted lower proactivity, whereas prosocial values predicted higher proactivity. Under low ambiguity, values were not associated with proactivity. We replicated these findings in a laboratory experiment with 232 participants in which we measured proactivity objectively as initiative taken to correct errors: Participants with strong security values were less proactive, and participants with strong prosocial values were more proactive, but only when performance expectations were ambiguous. We discuss theoretical implications for research on proactivity, values, and ambiguity and uncertainty. PsycINFO Database Record (c) 2013 APA, all rights reserved

  14. Heat Capacity Anomaly Near the Lower Critical Consolute Point of Triethylamine-Water

    NASA Technical Reports Server (NTRS)

    Flewelling, Anne C.; DeFonseka, Rohan J.; Khaleeli, Nikfar; Partee, J.; Jacobs, D. T.

    1996-01-01

    The heat capacity of the binary liquid mixture triethylamine-water has been measured near its lower critical consolute point using a scanning, adiabatic calorimeter. Two data runs are analyzed to provide heat capacity and enthalpy data that are fitted by equations with background terms and a critical term that includes correction to scaling. The critical exponent a was determined to be 0.107 +/- 0.006, consistent with theoretical predictions. When alpha was fixed at 0.11 to determine various amplitudes consistently, our values of A(+) and A(-) agreed with a previous heat capacity measurement, but the value of A(-) was inconsistent with values determined by density or refractive index measurements. While our value for the amplitude ratio A(+)/ A(-) = 0.56 +/- 0.02 was consistent with other recent experimental determinations in binary liquid mixtures, it was slightly larger than either theoretical predictions or recent experimental values in liquid-vapor systems. The correction to scaling amplitude ratio D(+)/D(-) = 0.5 +/- 0.1 was half of that predicted. As a result of several more precise theoretical calculations and experimental determinations, the two-scale-factor universality ratio X, which we found to be 0.019 +/- 0.003, now is consistent among experiments and theories. A new 'universal' amplitude ratio R(sup +/-)(sub Bcr) involving the amplitudes for the specific heat was tested. Our determination of R(sup +/-)(sub Bcr) = -0.5 +/- 0.1 and R(sup -)(sub Bcr) = 1.1 +/- 0.1 is smaller in magnitude than predicted and is the first such determination in a binary fluid mixture.

  15. Theoretical predictions for α -decay chains of 118 290 -298Og isotopes using a finite-range nucleon-nucleon interaction

    NASA Astrophysics Data System (ADS)

    Ismail, M.; Adel, A.

    2018-04-01

    The α -decay half-lives of the recently synthesized superheavy nuclei (SHN) are investigated by employing the density dependent cluster model. A realistic nucleon-nucleon (NN ) interaction with a finite-range exchange part is used to calculate the microscopic α -nucleus potential in the well-established double-folding model. The calculated potential is then implemented to find both the assault frequency and the penetration probability of the α particle by means of the Wentzel-Kramers-Brillouin (WKB) approximation in combination with the Bohr-Sommerfeld quantization condition. The calculated values of α -decay half-lives of the recently synthesized Og isotopes and its decay products are in good agreement with the experimental data. Moreover, the calculated values of α -decay half-lives have been compared with those values evaluated using other theoretical models, and it was found that our theoretical values match well with their counterparts. The competition between α decay and spontaneous fission is investigated and predictions for possible decay modes for the unknown nuclei 118 290 -298Og are presented. We studied the behavior of the α -decay half-lives of Og isotopes and their decay products as a function of the mass number of the parent nuclei. We found that the behavior of the curves is governed by proton and neutron magic numbers found from previous studies. The proton numbers Z =114 , 116, 108, 106 and the neutron numbers N =172 , 164, 162, 158 show some magic character. We hope that the theoretical prediction of α -decay chains provides a new perspective to experimentalists.

  16. Correlations between the 1H NMR chemical shieldings and the pKa values of organic acids and amines.

    PubMed

    Lu, Juanfeng; Lu, Tingting; Zhao, Xinyun; Chen, Xi; Zhan, Chang-Guo

    2018-06-01

    The acid dissociation constants and 1 H NMR chemical shieldings of organic compounds are important properties that have attracted much research interest. However, few studies have explored the relationship between these two properties. In this work, we theoretically studied the NMR chemical shifts of a series of carboxylic acids and amines in the gas phase and in aqueous solution. It was found that the negative logarithms of the experimental acid dissociation constants (i.e., the pK a values) of the organic acids and amines in aqueous solution correlate almost linearly with the corresponding calculated NMR chemical shieldings. Key factors that affect the theoretically predicted pK a values are discussed in this paper. The present work provides a new way to predict the pK a values of organic/biochemical compounds. Graphical abstract The chemical shielding values of organic acids and amines correlate near linearly with their corresponding pK a values.

  17. Determination of the alpha(s) using jet rates at LEP

    NASA Astrophysics Data System (ADS)

    Donkers, Michael A.

    Jets are produced in any high energy collision of particles in which quarks are produced in the final state. Using the OPAL detector to measure particles produced in e+e- collisions at the LEP accelerator, the rate of jet formation has been measured at 91 GeV as well as each of the LEP2 energies, ranging from 161 GeV to 207 GeV. The jet rate observables, in particular the differential 2-jet rate and the average jet rate can be used to determine a value of the strong coupling constant, alphas, by fitting to various theoretical predictions. The value of alphas has been determined using data at 91 GeV and a combined sample comprising all of the LEP2 energies with a luminosity weighted centre-of-mass energy of 195.8 GeV for 10 theoretical predictions and two jet clustering algorithms. A fit of the 91 GeV and LEP2 values of alphas determined using the ln R matching prediction is also performed on the D2 and distributions to the 3-loop alphas prediction to produce 4 values of alphas(MZ 0).

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

    Lafontaine Rivera, Jimmy G.; Theisen, Matthew K.; Chen, Po-Wei

    The product formation yield (product formed per unit substrate consumed) is often the most important performance indicator in metabolic engineering. Until now, the actual yield cannot be predicted, but it can be bounded by its maximum theoretical value. The maximum theoretical yield is calculated by considering the stoichiometry of the pathways and cofactor regeneration involved. Here in this paper we found that in many cases, dynamic stability becomes an issue when excessive pathway flux is drawn to a product. This constraint reduces the yield and renders the maximal theoretical yield too loose to be predictive. We propose a more realisticmore » quantity, defined as the kinetically accessible yield (KAY) to predict the maximum accessible yield for a given flux alteration. KAY is either determined by the point of instability, beyond which steady states become unstable and disappear, or a local maximum before becoming unstable. Thus, KAY is the maximum flux that can be redirected for a given metabolic engineering strategy without losing stability. Strictly speaking, calculation of KAY requires complete kinetic information. With limited or no kinetic information, an Ensemble Modeling strategy can be used to determine a range of likely values for KAY, including an average prediction. We first apply the KAY concept with a toy model to demonstrate the principle of kinetic limitations on yield. We then used a full-scale E. coli model (193 reactions, 153 metabolites) and this approach was successful in E. coli for predicting production of isobutanol: the calculated KAY values are consistent with experimental data for three genotypes previously published.« less

  19. [Theoretical modeling and experimental research on direct compaction characteristics of multi-component pharmaceutical powders based on the Kawakita equation].

    PubMed

    Si, Guo-Ning; Chen, Lan; Li, Bao-Guo

    2014-04-01

    Base on the Kawakita powder compression equation, a general theoretical model for predicting the compression characteristics of multi-components pharmaceutical powders with different mass ratios was developed. The uniaxial flat-face compression tests of powder lactose, starch and microcrystalline cellulose were carried out, separately. Therefore, the Kawakita equation parameters of the powder materials were obtained. The uniaxial flat-face compression tests of the powder mixtures of lactose, starch, microcrystalline cellulose and sodium stearyl fumarate with five mass ratios were conducted, through which, the correlation between mixture density and loading pressure and the Kawakita equation curves were obtained. Finally, the theoretical prediction values were compared with experimental results. The analysis showed that the errors in predicting mixture densities were less than 5.0% and the errors of Kawakita vertical coordinate were within 4.6%, which indicated that the theoretical model could be used to predict the direct compaction characteristics of multi-component pharmaceutical powders.

  20. The physics behind Van der Burgh's empirical equation, providing a new predictive equation for salinity intrusion in estuaries

    NASA Astrophysics Data System (ADS)

    Zhang, Zhilin; Savenije, Hubert H. G.

    2017-07-01

    The practical value of the surprisingly simple Van der Burgh equation in predicting saline water intrusion in alluvial estuaries is well documented, but the physical foundation of the equation is still weak. In this paper we provide a connection between the empirical equation and the theoretical literature, leading to a theoretical range of Van der Burgh's coefficient of 1/2 < K < 2/3 for density-driven mixing which falls within the feasible range of 0 < K < 1. In addition, we developed a one-dimensional predictive equation for the dispersion of salinity as a function of local hydraulic parameters that can vary along the estuary axis, including mixing due to tide-driven residual circulation. This type of mixing is relevant in the wider part of alluvial estuaries where preferential ebb and flood channels appear. Subsequently, this dispersion equation is combined with the salt balance equation to obtain a new predictive analytical equation for the longitudinal salinity distribution. Finally, the new equation was tested and applied to a large database of observations in alluvial estuaries, whereby the calibrated K values appeared to correspond well to the theoretical range.

  1. Workshop on Planning and Learning in Multi- Agent Environments

    DTIC Science & Technology

    2014-12-31

    needed for translating the physical aspects of an interaction (see Section 3.1) into the numeric utility values needed for game -theoretic...calculations. Furthermore, the game -theoretic techniques themselves will require significant enhancements. Game -theoretic solution concepts (e.g., Nash...robotics. Real-time strategy games may provide useful data for research on predictive models of ad- versaries, modeling long-term and short-term plans

  2. Renormalization group analysis of anisotropic diffusion in turbulent shear flows

    NASA Technical Reports Server (NTRS)

    Rubinstein, Robert; Barton, J. Michael

    1991-01-01

    The renormalization group is applied to compute anisotropic corrections to the scalar eddy diffusivity representation of turbulent diffusion of a passive scalar. The corrections are linear in the mean velocity gradients. All model constants are computed theoretically. A form of the theory valid at arbitrary Reynolds number is derived. The theory applies only when convection of the velocity-scalar correlation can be neglected. A ratio of diffusivity components, found experimentally to have a nearly constant value in a variety of shear flows, is computed theoretically for flows in a certain state of equilibrium. The theoretical value is well within the fairly narrow range of experimentally observed values. Theoretical predictions of this diffusivity ratio are also compared with data from experiments and direct numerical simulations of homogeneous shear flows with constant velocity and scalar gradients.

  3. Optimal control model predictions of system performance and attention allocation and their experimental validation in a display design study

    NASA Technical Reports Server (NTRS)

    Johannsen, G.; Govindaraj, T.

    1980-01-01

    The influence of different types of predictor displays in a longitudinal vertical takeoff and landing (VTOL) hover task is analyzed in a theoretical study. Several cases with differing amounts of predictive and rate information are compared. The optimal control model of the human operator is used to estimate human and system performance in terms of root-mean-square (rms) values and to compute optimized attention allocation. The only part of the model which is varied to predict these data is the observation matrix. Typical cases are selected for a subsequent experimental validation. The rms values as well as eye-movement data are recorded. The results agree favorably with those of the theoretical study in terms of relative differences. Better matching is achieved by revised model input data.

  4. Revised and improved value of the QED tenth-order electron anomalous magnetic moment

    NASA Astrophysics Data System (ADS)

    Aoyama, Tatsumi; Kinoshita, Toichiro; Nio, Makiko

    2018-02-01

    In order to improve the theoretical prediction of the electron anomalous magnetic moment ae we have carried out a new numerical evaluation of the 389 integrals of Set V, which represent 6,354 Feynman vertex diagrams without lepton loops. During this work, we found that one of the integrals, called X 024 , was given a wrong value in the previous calculation due to an incorrect assignment of integration variables. The correction of this error causes a shift of -1.26 to the Set V contribution, and hence to the tenth-order universal (i.e., mass-independent) term A1(10 ). The previous evaluation of all other 388 integrals is free from errors and consistent with the new evaluation. Combining the new and the old (excluding X 024 ) calculations statistically, we obtain 7.606 (192 )(α /π )5 as the best estimate of the Set V contribution. Including the contribution of the diagrams with fermion loops, the improved tenth-order universal term becomes A1(10 )=6.675 (192 ) . Adding hadronic and electroweak contributions leads to the theoretical prediction ae(theory)=1 159 652 182.032 (720 )×10-12 . From this and the best measurement of ae, we obtain the inverse fine-structure constant α-1(ae)=137.035 999 1491 (331 ) . The theoretical prediction of the muon anomalous magnetic moment is also affected by the update of QED contribution and the new value of α , but the shift is much smaller than the theoretical uncertainty.

  5. Innovation value chain capability in Malaysian-owned company: A theoretical framework

    NASA Astrophysics Data System (ADS)

    Abidin, Norkisme Zainal; Suradi, Nur Riza Mohd

    2014-09-01

    Good quality products or services are no longer adequate to guarantee the sustainability of a company in the present competitive business. Prior research has developed various innovation models with the hope to better understand the innovativeness of the company. Due to countless definitions, indicators, factors, parameter and approaches in the study of innovation, it is difficult to ensure which one will best suit the Malaysian-owned company innovativeness. This paper aims to provide a theoretical background to support the framework of the innovation value chain capability in Malaysian-owned Company. The theoretical framework was based on the literature reviews, expert interviews and focus group study. The framework will be used to predict and assess the innovation value chain capability in Malaysian-owned company.

  6. Entropy of gaseous boron monobromide

    NASA Astrophysics Data System (ADS)

    Wang, Jian-Feng; Peng, Xiao-Long; Zhang, Lie-Hui; Wang, Chao-Wen; Jia, Chun-Sheng

    2017-10-01

    We present an explicit representation of molar entropy for gaseous boron monobromide in terms of experimental values of only three molecular constants. Fortunately, through comparison of theoretically calculated results and experimental data, we find that the molar entropy of gaseous boron monobromide can be well predicted by employing the improved Manning-Rosen oscillator to describe the internal vibration of boron monobromide molecule. The present approach provides also opportunities for theoretical predictions of molar entropy for other gases with no use of large amounts of experimental spectroscopy data.

  7. Development and Application of Low Energy X-Ray and Electron Physics.

    DTIC Science & Technology

    1984-03-14

    the other with a specially designed streak camera. D. X-Ray Optics 1. Analyzers and Monochromators Along with our theoretical model calculations for...stearate and lead behenate (2d-spacings of 80, 100 and 120 A, respectively) that have reached the theoretically predicted values for peak, integrated...energy secondary electron energy photoemission, considerably more theoretical and ex- region. The secondary electron spectrum peaks at about perimental

  8. Kinetically accessible yield (KAY) for redirection of metabolism to produce exo-metabolites

    DOE PAGES

    Lafontaine Rivera, Jimmy G.; Theisen, Matthew K.; Chen, Po-Wei; ...

    2017-04-05

    The product formation yield (product formed per unit substrate consumed) is often the most important performance indicator in metabolic engineering. Until now, the actual yield cannot be predicted, but it can be bounded by its maximum theoretical value. The maximum theoretical yield is calculated by considering the stoichiometry of the pathways and cofactor regeneration involved. Here in this paper we found that in many cases, dynamic stability becomes an issue when excessive pathway flux is drawn to a product. This constraint reduces the yield and renders the maximal theoretical yield too loose to be predictive. We propose a more realisticmore » quantity, defined as the kinetically accessible yield (KAY) to predict the maximum accessible yield for a given flux alteration. KAY is either determined by the point of instability, beyond which steady states become unstable and disappear, or a local maximum before becoming unstable. Thus, KAY is the maximum flux that can be redirected for a given metabolic engineering strategy without losing stability. Strictly speaking, calculation of KAY requires complete kinetic information. With limited or no kinetic information, an Ensemble Modeling strategy can be used to determine a range of likely values for KAY, including an average prediction. We first apply the KAY concept with a toy model to demonstrate the principle of kinetic limitations on yield. We then used a full-scale E. coli model (193 reactions, 153 metabolites) and this approach was successful in E. coli for predicting production of isobutanol: the calculated KAY values are consistent with experimental data for three genotypes previously published.« less

  9. Expectancy-Value and Cognitive Process Outcomes in Mathematics Learning: A Structural Equation Analysis

    ERIC Educational Resources Information Center

    Phan, Huy P.

    2014-01-01

    Existing research has yielded evidence to indicate that the expectancy-value theoretical model predicts students' learning in various achievement contexts. Achievement values and self-efficacy expectations, for example, have been found to exert positive effects on cognitive process and academic achievement outcomes. We tested a conceptual model…

  10. Quasi-particle properties from tunneling in the v = 5/2 fractional quantum Hall state.

    PubMed

    Radu, Iuliana P; Miller, J B; Marcus, C M; Kastner, M A; Pfeiffer, L N; West, K W

    2008-05-16

    Quasi-particles with fractional charge and statistics, as well as modified Coulomb interactions, exist in a two-dimensional electron system in the fractional quantum Hall (FQH) regime. Theoretical models of the FQH state at filling fraction v = 5/2 make the further prediction that the wave function can encode the interchange of two quasi-particles, making this state relevant for topological quantum computing. We show that bias-dependent tunneling across a narrow constriction at v = 5/2 exhibits temperature scaling and, from fits to the theoretical scaling form, extract values for the effective charge and the interaction parameter of the quasi-particles. Ranges of values obtained are consistent with those predicted by certain models of the 5/2 state.

  11. Method and apparatus for sensor fusion

    NASA Technical Reports Server (NTRS)

    Krishen, Kumar (Inventor); Shaw, Scott (Inventor); Defigueiredo, Rui J. P. (Inventor)

    1991-01-01

    Method and apparatus for fusion of data from optical and radar sensors by error minimization procedure is presented. The method was applied to the problem of shape reconstruction of an unknown surface at a distance. The method involves deriving an incomplete surface model from an optical sensor. The unknown characteristics of the surface are represented by some parameter. The correct value of the parameter is computed by iteratively generating theoretical predictions of the radar cross sections (RCS) of the surface, comparing the predicted and the observed values for the RCS, and improving the surface model from results of the comparison. Theoretical RCS may be computed from the surface model in several ways. One RCS prediction technique is the method of moments. The method of moments can be applied to an unknown surface only if some shape information is available from an independent source. The optical image provides the independent information.

  12. Equilibration of quantum hall edge states and its conductance fluctuations in graphene p-n junctions

    NASA Astrophysics Data System (ADS)

    Kumar, Chandan; Kuiri, Manabendra; Das, Anindya

    2018-02-01

    We report an observation of conductance fluctuations (CFs) in the bipolar regime of quantum hall (QH) plateaus in graphene (p-n-p/n-p-n) devices. The CFs in the bipolar regime are shown to decrease with increasing bias and temperature. At high temperature (above 7 K) the CFs vanishes completely and the flat quantized plateaus are recovered in the bipolar regime. The values of QH plateaus are in theoretical agreement based on full equilibration of chiral channels at the p-n junction. The amplitude of CFs for different filling factors follows a trend predicted by the random matrix theory. Although, there are mismatch in the values of CFs between the experiment and theory but at higher filling factors the experimental values become closer to the theoretical prediction. The suppression of CFs and its dependence has been understood in terms of time dependent disorders present at the p-n junctions.

  13. Young's Modulus of Wurtzite and Zinc Blende InP Nanowires.

    PubMed

    Dunaevskiy, Mikhail; Geydt, Pavel; Lähderanta, Erkki; Alekseev, Prokhor; Haggrén, Tuomas; Kakko, Joona-Pekko; Jiang, Hua; Lipsanen, Harri

    2017-06-14

    The Young's modulus of thin conical InP nanowires with either wurtzite or mixed "zinc blende/wurtzite" structures was measured. It has been shown that the value of Young's modulus obtained for wurtzite InP nanowires (E [0001] = 130 ± 30 GPa) was similar to the theoretically predicted value for the wurtzite InP material (E [0001] = 120 ± 10 GPa). The Young's modulus of mixed "zinc blende/wurtzite" InP nanowires (E [111] = 65 ± 10 GPa) appeared to be 40% less than the theoretically predicted value for the zinc blende InP material (E [111] = 110 GPa). An advanced method for measuring the Young's modulus of thin and flexible nanostructures is proposed. It consists of measuring the flexibility (the inverse of stiffness) profiles 1/k(x) by the scanning probe microscopy with precise control of loading force in nanonewton range followed by simulations.

  14. Rock Fracture Toughness Under Mode II Loading: A Theoretical Model Based on Local Strain Energy Density

    NASA Astrophysics Data System (ADS)

    Rashidi Moghaddam, M.; Ayatollahi, M. R.; Berto, F.

    2018-01-01

    The values of mode II fracture toughness reported in the literature for several rocks are studied theoretically by using a modified criterion based on strain energy density averaged over a control volume around the crack tip. The modified criterion takes into account the effect of T-stress in addition to the singular terms of stresses/strains. The experimental results are related to mode II fracture tests performed on the semicircular bend and Brazilian disk specimens. There are good agreements between theoretical predictions using the generalized averaged strain energy density criterion and the experimental results. The theoretical results reveal that the value of mode II fracture toughness is affected by the size of control volume around the crack tip and also the magnitude and sign of T-stress.

  15. Investigation at supersonic and subsonic Mach numbers of auxiliary inlets supplying secondary air flow to ejector exhaust nozzles

    NASA Technical Reports Server (NTRS)

    Hearth, Donald P; Cubbison, Robert W

    1956-01-01

    The results indicated increases in auxiliary-inlet pressure recovery with increases in scoop height relative to the boundary-layer thickness. The pressure recovery increased at about the same rate as theoretically predicted for an inlet in a boundary layer having a one-seventh power profile, but was only about 0.68 to 0.75 of the theoretically obtainable values. Under some operating conditions, flow from the primary jet was exhausted through the auxiliary inlet. This phenomenon could be predicted from the ejector pumping characteristics.

  16. Predicting Document Retrieval System Performance: An Expected Precision Measure.

    ERIC Educational Resources Information Center

    Losee, Robert M., Jr.

    1987-01-01

    Describes an expected precision (EP) measure designed to predict document retrieval performance. Highlights include decision theoretic models; precision and recall as measures of system performance; EP graphs; relevance feedback; and computing the retrieval status value of a document for two models, the Binary Independent Model and the Two Poisson…

  17. Predicting Intentional Communication in Preverbal Preschoolers with Autism Spectrum Disorder

    ERIC Educational Resources Information Center

    Sandbank, Micheal; Woynaroski, Tiffany; Watson, Linda R.; Gardner, Elizabeth; Keçeli Kaysili, Bahar; Yoder, Paul

    2017-01-01

    Intentional communication has previously been identified as a value-added predictor of expressive language in preverbal preschoolers with autism spectrum disorder. In the present study, we sought to identify value-added predictors of intentional communication. Of five theoretically-motivated putative predictors of intentional communication…

  18. Associated t t ¯ production at the LHC: Theoretical predictions at NLO +NNLL accuracy

    NASA Astrophysics Data System (ADS)

    Kulesza, Anna; Motyka, Leszek; Stebel, Tomasz; Theeuwes, Vincent

    2018-06-01

    We perform threshold resummation of soft gluon corrections to the total cross section and the invariant mass distribution for the process p p →t t ¯H . The resummation is carried out at next-to-next-to-leading-logarithmic (NNLL) accuracy using the direct QCD Mellin space technique in the three-particle invariant mass kinematics. After presenting analytical expressions we discuss the impact of resummation on the numerical predictions for the associated Higgs boson production with top quarks at the LHC. We find that next-to-leading-order (NLO)+NNLL resummation leads to predictions for which the central values are remarkably stable with respect to scale variation and for which theoretical uncertainties are reduced in comparison to NLO predictions.

  19. Non-Ideal Detonation Properties of Ammonium Nitrate and Activated Carbon Mixtures

    NASA Astrophysics Data System (ADS)

    Miyake, Atsumi; Echigoya, Hiroshi; Kobayashi, Hidefumi; Ogawa, Terushige; Katoh, Katsumi; Kubota, Shiro; Wada, Yuji; Ogata, Yuji

    To obtain a better understanding of detonation properties of ammonium nitrate (AN) and activated carbon (AC) mixtures, steel tube tests with several diameters were carried out for various compositions of powdered AN and AC mixtures and the influence of the charge diameter on the detonation velocity was investigated. The results showed that the detonation velocity increased with the increase of the charge diameter. The experimentally observed values were far below the theoretically predicted values made by the thermodynamic CHEETAH code and they showed so-called non-ideal detonation. The extrapolated detonation velocity of stoichiometric composition to the infinite diameter showed a good agreement with the theoretical value.

  20. Interaction between polymer constituents and the structure of biopolymers

    NASA Technical Reports Server (NTRS)

    Rein, R.

    1974-01-01

    The paper reviews the current status of methods for calculating intermolecular interactions between biopolymer units. The nature of forces contributing to the various domains of intermolecular separations is investigated, and various approximations applicable in the respective regions are examined. The predictive value of current theory is tested by establishing a connection with macroscopic properties and comparing the theoretical predicted values with those derived from experimental data. This has led to the introduction of a statistical model describing DNA.

  1. 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.

  2. Crystal structure of minoxidil at low temperature and polymorph prediction.

    PubMed

    Martín-Islán, Africa P; Martín-Ramos, Daniel; Sainz-Díaz, C Ignacio

    2008-02-01

    An experimental and theoretical investigation on crystal forms of the popular and ubiquitous pharmaceutical Minoxidil is presented here. A new crystallization method is presented for Minoxidil (6-(1-piperidinyl)-2,4-pyrimidinediamide 3-oxide) in ethanol-poly(ethylene glycol), yielding crystals with good quality. The crystal structure is determined at low temperature, with a final R value of 0.035, corresponding to space group P2(1) (monoclinic) with cell dimensions a = 9.357(1) A, b = 8.231(1) A, c = 12.931(2) A, and beta = 90.353(4) degrees . Theoretical calculations of the molecular structure of Minoxidil are set forward using empirical force fields and quantum-mechanical methods. A theoretical prediction for Minoxidil crystal structure shows many possible polymorphs. The predicted crystal structures are compared with X-ray experimental data obtained in our laboratory, and the experimental crystal form is found to be one of the lowest energy polymorphs.

  3. Prediction of the amount of urban waste solids by applying a gray theoretical model.

    PubMed

    Li, Xiao-Ming; Zeng, Guang-Ming; Wang, Ming; Liu, Jin-Jin

    2003-01-01

    Urban waste solids are now becoming one of the most crucial environmental problems. There are several different kinds of technologies normally used for waste solids disposal, among which landfill is more favorable in China than others, especially for urban waste solids. Most of the design works up to now are based on a roughly estimation of the amount of urban waste solids without any theoretical support, which lead to a series problems. To meet the basic information requirements for the design work, the amount of the urban waste solids was predicted in this research by applying the gray theoretical model GM (1,1) through non-linear differential equation simulation. The model parameters were estimated with the least square method (LSM) by running a certain MATALAB program, and the hypothesis test results show that the residual between the prediction value and the actual value approximately comply with the normal distribution N (0, 0.21(2)), and the probability of the residual within the range ( -0.17, 0.19) is more than 95%, which indicate obviously that the model can be well used for the prediction of the amount of waste solids and those had been already testified by the latest two years data about the urban waste solids from Loudi City of China. With this model, the predicted amount of the waste solids produced in Loudi City in the next 30 years is 8049000 ton in total.

  4. Nonlinear Dynamics: Theoretical Perspectives and Application to Suicidology

    ERIC Educational Resources Information Center

    Schiepek, Gunter; Fartacek, Clemens; Sturm, Josef; Kralovec, Karl; Fartacek, Reinhold; Ploderl, Martin

    2011-01-01

    Despite decades of research, the prediction of suicidal behavior remains limited. As a result, searching for more specific risk factors and testing their predictive power are central in suicidology. This strategy may be of limited value because it assumes linearity to the suicidal process that is most likely nonlinear by nature and which can be…

  5. Observations and theoretical evaluations of color changes of traveling light beams caused by optical rotation phenomena in sugared water and their applications for educational purposes

    NASA Astrophysics Data System (ADS)

    Tokumitsu, Seika; Hasegawa, Makoto

    2017-08-01

    Investigations were conducted for the purposes of understanding coloring phenomena to be caused by optical rotation of polarized light beams in sugared water and realizing their applications as educational tools. By allowing polarized laser beams in red, blue or green to travel in sugared water of certain concentrations, changes in their intensities were measured while changing a distance between a pair of polarizing plates in the sugared water. An equation was established for a theoretical value for the angle of rotation for light of any colors (wavelengths) travelling in sugared water of any concentrations. The predicted results exhibited satisfactory matching with the measured values. In addition, the intensities of transmitted laser beams, as well as colors to be observable when a white-color LED torch was employed as a light source, were also become predictable, and the predicted results were well-matched with the observation results.

  6. Theoretical Study of pKa Values for Trivalent Rare-Earth Metal Cations in Aqueous Solution.

    PubMed

    Yu, Donghai; Du, Ruobing; Xiao, Ji-Chang; Xu, Shengming; Rong, Chunying; Liu, Shubin

    2018-01-18

    Molecular acidity of trivalent rare-earth metal cations in aqueous solution is an important factor dedicated to the efficiency of their extraction and separation processes. In this work, the aqueous acidity of these metal ions has been quantitatively investigated using a few theoretical approaches. Our computational results expressed in terms of pK a values agree well with the tetrad effect of trivalent rare-earth ions extensively reported in the extraction and separation of these elements. Strong linear relationships have been observed between the acidity and quantum electronic descriptors such as the molecular electrostatic potential on the acidic nucleus and the sum of the valence natural atomic orbitals energies of the dissociating proton. Making use of the predicted pK a values, we have also predicted the major ionic forms of these species in the aqueous environment with different pH values, which can be employed to rationalize the behavior difference of different rare-earth metal cations during the extraction process. Our present results should provide needed insights not only for the qualitatively understanding about the extraction and separation between yttrium and lanthanide elements but also for the prediction of novel and more efficient rare-earth metal extractants in the future.

  7. Measurements and predictions of the 6s6p{sup 1,3}P{sub 1} lifetimes in the Hg isoelectronic sequence

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

    Curtis, L. J.; Irving, R. E.; Henderson, M.

    2001-04-01

    Experimental and theoretical values for the lifetimes of the 6s6p{sup 1}P{sub 1} and {sup 3}P{sub 1} levels in the Hg isoelectronic sequence are examined in the context of a data-based isoelectronic systematization. New beam-foil measurements for lifetimes in Pb III and Bi IV are reported and included in a critical evaluation of the available database. These results are combined with ab initio theoretical calculations and linearizing parametrizations to make predictive extrapolations for ions with 84{<=}Z{le}92.

  8. Theoretical value of Newtonian constant G confirmed by the International Bureau of Weights & Measures in Paris, France

    NASA Astrophysics Data System (ADS)

    Omerbashich, Mensur

    2015-01-01

    World oldest authority for scientific constants and the keeper of the original metre standard, the International Bureau of Weights and Measures (BIPM) in Paris, France has accomplished a historic confirmation of the Omerbashich's (first-ever) scientific prediction of value of the Newtonian gravitational constant G.

  9. Erratum to. Measurement of the inclusive jet cross-section in proton-proton collisions at √s=7 TeV using 4.5 fb -1 of data with the ATLAS detector

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

    Aad, G.; Abbott, B.; Abdallah, J.

    2015-09-01

    We found that the non-perturbative corrections calculated using Pythia with the Perugia 2011 tune did not include the effect of the underlying event. The affected correction factors were recomputed using the Pythia 6.427 generator. These corrections are applied as baseline to the NLO pQCD calculations and thus the central values of the theoretical predictions have changed by a few percent with the new corrections. This has a minor impact on the agreement between the data and the theoretical predictions. Figures 2 and 6 to 13, and all the tables have been updated with the new values. A few sentences inmore » the discussion in sections 5.2 and 9 were altered or removed.« less

  10. Size Dependent Mechanical Properties of Monolayer Densely Arranged Polystyrene Nanospheres.

    PubMed

    Huang, Peng; Zhang, Lijing; Yan, Qingfeng; Guo, Dan; Xie, Guoxin

    2016-12-13

    In contrast to macroscopic materials, the mechanical properties of polymer nanospheres show fascinating scientific and application values. However, the experimental measurements of individual nanospheres and quantitative analysis of theoretical mechanisms remain less well performed and understood. We provide a highly efficient and accurate method with monolayer densely arranged honeycomb polystyrene (PS) nanospheres for the quantitatively mechanical characterization of individual nanospheres on the basis of atomic force microscopy (AFM) nanoindentation. The efficiency is improved by 1-2 orders, and the accuracy is also enhanced almost by half-order. The elastic modulus measured in the experiments increases with decreasing radius to the smallest nanospheres (25-35 nm in radius). A core-shell model is introduced to predict the size dependent elasticity of PS nanospheres, and the theoretical prediction agrees reasonably well with the experimental results and also shows a peak modulus value.

  11. QED test and nuclear radius determination of helium atom by laser spectroscopy

    NASA Astrophysics Data System (ADS)

    Pavone, F. S.

    1995-01-01

    The 23S1-33P0 4He transition at λ = 389 nm is measured with respect to a previously frequency calibrated 87Rb two-photon transition at 2λ = 778 nm. The 4He absolute frequency is 770 732 839 058 (190) kHz, with an accuracy of 2.4 parts in 1010. A Lamb shift value of + 4057.61 (79) MHz, with 600 kHz uncertainty arising from the theoretical position of the 33P0 energy level, is extracted for the 23S1. This value is more than two orders of magnitude more accurate than the current best theoretical predictions. By means of a novel heterodyne spectrometer using only one laser tuned at the atomic frequency, we have measured for the first time the 3He-4He isotope separation for the 23S1-33P0 transition at 389 nm. Our experimental result of 45 394 425 (140) kHz, for the F = 1/2-1/2 3He component, is compared with the theoretical prediction which has similar accuracy and depends also on the rms nuclear radius of 3He. For this we determine a preliminary value of 1.923 (37) fm which shows a slight discrepancy with previous values obtained by extrapolation to zero momentum transfer from high energy scattering measurements.

  12. Simulation data for an estimation of the maximum theoretical value and confidence interval for the correlation coefficient.

    PubMed

    Rocco, Paolo; Cilurzo, Francesco; Minghetti, Paola; Vistoli, Giulio; Pedretti, Alessandro

    2017-10-01

    The data presented in this article are related to the article titled "Molecular Dynamics as a tool for in silico screening of skin permeability" (Rocco et al., 2017) [1]. Knowledge of the confidence interval and maximum theoretical value of the correlation coefficient r can prove useful to estimate the reliability of developed predictive models, in particular when there is great variability in compiled experimental datasets. In this Data in Brief article, data from purposely designed numerical simulations are presented to show how much the maximum r value is worsened by increasing the data uncertainty. The corresponding confidence interval of r is determined by using the Fisher r → Z transform.

  13. Experimental and Theoretical Study of Heat Conduction for Air up to 5000 K

    NASA Technical Reports Server (NTRS)

    Peng, Tzy-Cheng; Ahtye, Warren F.

    1961-01-01

    The theoretical value of the integral of thermal conductivity is compared with the experimental values from shock-tube measurements. The particular case considered is the one-dimensional nonsteady flow of heat through air at constant pressure. This approach has been previously described in NASA TR R-27. experiment was uncertain because of the large scatter in the experimental data. In this paper, an attempt is made to improve the correlation by use of a more refined calculation of the integral of thermal conductivity, and by use of improved experimental techniques and instrumentation. As a result of these changes, a much closer correlation is shown between the experimental and theoretical heat-flux potentials. This indicates that the predicted values of the coefficient of thermal conductivity for high-temperature air may be suitably accurate for many engineering needs, up to the limits of the test (4600 K).

  14. Evaporative segregation in 80% Ni-20% Cr and 60% Fe-40% Ni alloys

    NASA Technical Reports Server (NTRS)

    Gupta, K. P.; Mukherjee, J. L.; Li, C. H.

    1974-01-01

    An analytical approach is outlined to calculate the evaporative segregation behavior in metallic alloys. The theoretical predictions are based on a 'normal' evaporation model and have been examined for Fe-Ni and Ni-Cr alloys. A fairly good agreement has been found between the predicted values and the experimental results found in the literature.

  15. Experimental Verification of the Theory of Wind-Tunnel Boundary Interference

    NASA Technical Reports Server (NTRS)

    Theodorsen, Theodore; Silverstein, Abe

    1935-01-01

    The results of an experimental investigation on the boundary-correction factor are presented in this report. The values of the boundary-correction factor from the theory, which at the present time is virtually completed, are given in the report for all conventional types of tunnels. With the isolation of certain disturbing effects, the experimental boundary-correction factor was found to be in satisfactory agreement with the theoretically predicted values, thus verifying the soundness and sufficiency of the theoretical analysis. The establishment of a considerable velocity distortion, in the nature of a unique blocking effect, constitutes a principal result of the investigation.

  16. KEWPIE2: A cascade code for the study of dynamical decay of excited nuclei

    NASA Astrophysics Data System (ADS)

    Lü, Hongliang; Marchix, Anthony; Abe, Yasuhisa; Boilley, David

    2016-03-01

    KEWPIE-a cascade code devoted to investigating the dynamical decay of excited nuclei, specially designed for treating very low probability events related to the synthesis of super-heavy nuclei formed in fusion-evaporation reactions-has been improved and rewritten in C++ programming language to become KEWPIE2. The current version of the code comprises various nuclear models concerning the light-particle emission, fission process and statistical properties of excited nuclei. General features of the code, such as the numerical scheme and the main physical ingredients, are described in detail. Some typical calculations having been performed in the present paper clearly show that theoretical predictions are generally in accordance with experimental data. Furthermore, since the values of some input parameters cannot be determined neither theoretically nor experimentally, a sensibility analysis is presented. To this end, we systematically investigate the effects of using different parameter values and reaction models on the final results. As expected, in the case of heavy nuclei, the fission process has the most crucial role to play in theoretical predictions. This work would be essential for numerical modeling of fusion-evaporation reactions.

  17. Biot theory and acoustical properties of high porosity fibrous materials and plastic foams

    NASA Technical Reports Server (NTRS)

    Allard, J.; Aknine, A.

    1987-01-01

    Experimental values of acoustic wave propagation constant and characteristic impedance in fibrous materials, and normal absorption for two plastic foams, were compared to theoretical predictions obtained with Biot's theory. The best agreement was observed for fibrous materials between Biot's theory and Delany and Bazley experiments for a nearly zero mass coupling parameter. For foams, the lambda/4 structure resonance effect on absorption was calculated by using four-pole modelling of the medium. A significant mass coupling parameter is then necessary for obtaining agreement between the behavior of the measured absorption coefficients and the theoretical predictions. It is shown how the formalism used for predicting foams absorption coefficients may be used for studying the acoustic behavior of multi-layered media.

  18. In silico Study of the Pharmacologic Properties and Cytotoxicity Pathways in Cancer Cells of Various Indolylquinone Analogues of Perezone.

    PubMed

    Escobedo-González, René; Vargas-Requena, Claudia Lucia; Moyers-Montoya, Edgar; Aceves-Hernández, Juan Manuel; Nicolás-Vázquez, María Inés; Miranda-Ruvalcaba, René

    2017-06-25

    Several indolylquinone analogues of perezone, a natural sesquiterpene quinone, were characterized in this work by theoretical methods. In addition, some physicochemical, toxicological and metabolic properties were predicted using bioinformatics software. The predicted physicochemical properties are in agreement with the solubility and cLogP values, the penetration across the cell membrane, and absorption values, as well as with a possible apoptosis-activated mechanism of cytotoxic action. The toxicological predictions suggest no mutagenic, tumorigenic or reproductive effects of the four target molecules. Complementarily, the results of a performed docking study show high scoring values and hydrogen bonding values in agreement with the cytotoxicity IC 50 value ranking, i.e: indolylmenadione > indolylperezone > indolylplumbagine > indolylisoperezone. Consequently, it is possible to suggest an appropriate apoptotic pathway for each compound. Finally, potential metabolic pathways of the molecules were proposed.

  19. Revisiting Grodzins systematics of B(E2) values

    DOE PAGES

    Pritychenko, B.; Birch, M.; Singh, B.

    2017-04-03

    Using Grodzins formalism, we analyze systematics of our latest evaluated B(E2) data for all the even–even nuclei in Z=2–104. The analysis indicates a low predictive power of systematics for a large number of cases, and a strong correlation between B(E2) fit values and nuclear structure effects. These findings provide a strong rationale for introduction of individual or elemental (grouped by Z) fit parameters. The current estimates of quadrupole collectivities for systematics of even–even nuclei yield complementary values for comparison with experimental results and theoretical calculations. Furthermore, the lists of fit parameters and predicted B(E2) values are given and possible implicationsmore » are discussed.« less

  20. THE TOTAL SCATTERING CROSS-SECTION OF SLOW NEUTRONS IN GASEOUS H$sub 2$S

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

    Tubbs, N.; Sagan, U.; Rzany, H.

    1962-07-01

    In view of the difference between Heinloth's measured values for the neutron cross-sections of protons in water vapor and those predicted by the Krieger-Nelkin theory, measurements with gaseous H/sub 2/S were made. Results for this similar molecule show a smaller divergence from the theoretical values. (auth)

  1. Erratum to: Measurement of the inclusive jet cross-section in proton-proton collisions at $$ \\sqrt{s}=7 $$ TeV using 4.5 fb -1 of data with the ATLAS detector

    DOE PAGES

    Aad, G.; Abbott, B.; Abdallah, J.; ...

    2015-09-01

    It was found that the non-perturbative corrections calculated using Pythia with the Perugia 2011 tune did not include the effect of the underlying event. The affected correction factors were recomputed using the Pythia 6.427 generator. These corrections are applied as baseline to the NLO pQCD calculations and thus the central values of the theoretical predictions have changed by a few percent with the new corrections. This has a minor impact on the agreement between the data and the theoretical predictions. Figures 2 and 6 to 13, and all the tables have been updated with the new values. A few sentencesmore » in the discussion in sections 5.2 and 9 were altered or removed.[Figure not available: see fulltext.]« less

  2. Erratum: Erratum to: Measurement of the inclusive jet cross-section in proton-proton collisions at √{s}=7 TeV using 4.5 fb-1 of data with the ATLAS detector

    NASA Astrophysics Data System (ADS)

    Aad, G.; Abbott, B.; Abdallah, J.; Abdel Khalek, S.; Abdinov, O.; Aben, R.; Abi, B.; Abolins, M.; AbouZeid, O. S.; Abramowicz, H.; Abreu, H.; Abreu, R.; Abulaiti, Y.; Acharya, B. S.; Adamczyk, L.; Adams, D. L.; Adelman, J.; Adomeit, S.; Adye, T.; Agatonovic-Jovin, T.; Aguilar-Saavedra, J. A.; Agustoni, M.; Ahlen, S. P.; Ahmadov, F.; Aielli, G.; Akerstedt, H.; Åkesson, T. P. A.; Akimoto, G.; Akimov, A. V.; Alberghi, G. L.; Albert, J.; Albrand, S.; Alconada Verzini, M. J.; Aleksa, M.; Aleksandrov, I. N.; Alexa, C.; Alexander, G.; Alexandre, G.; Alexopoulos, T.; Alhroob, M.; Alimonti, G.; Alio, L.; Alison, J.; Allbrooke, B. M. M.; Allison, L. J.; Allport, P. P.; Almond, J.; Aloisio, A.; Alonso, A.; Alonso, F.; Alpigiani, C.; Altheimer, A.; Alvarez Gonzalez, B.; Alviggi, M. G.; Amako, K.; Amaral Coutinho, Y.; Amelung, C.; Amidei, D.; Amor Dos Santos, S. P.; Amorim, A.; Amoroso, S.; Amram, N.; Amundsen, G.; Anastopoulos, C.; Ancu, L. S.; Andari, N.; Andeen, T.; Anders, C. F.; Anders, G.; Anderson, K. J.; Andreazza, A.; Andrei, V.; Anduaga, X. S.; Angelidakis, S.; Angelozzi, I.; Anger, P.; Angerami, A.; Anghinolfi, F.; Anisenkov, A. V.; Anjos, N.; Annovi, A.; Antonaki, A.; Antonelli, M.; Antonov, A.; Antos, J.; Anulli, F.; Aoki, M.; Aperio Bella, L.; Apolle, R.; Arabidze, G.; Aracena, I.; Arai, Y.; Araque, J. P.; Arce, A. T. H.; Arguin, J.-F.; Argyropoulos, S.; Arik, M.; Armbruster, A. J.; Arnaez, O.; Arnal, V.; Arnold, H.; Arratia, M.; Arslan, O.; Artamonov, A.; Artoni, G.; Asai, S.; Asbah, N.; Ashkenazi, A.; Åsman, B.; Asquith, L.; Assamagan, K.; Astalos, R.; Atkinson, M.; Atlay, N. B.; Auerbach, B.; Augsten, K.; Aurousseau, M.; Avolio, G.; Azuelos, G.; Azuma, Y.; Baak, M. A.; Baas, A.; Bacci, C.; Bachacou, H.; Bachas, K.; Backes, M.; Backhaus, M.; Backus Mayes, J.; Badescu, E.; Bagiacchi, P.; Bagnaia, P.; Bai, Y.; Bain, T.; Baines, J. T.; Baker, O. K.; Balek, P.; Balli, F.; Banas, E.; Banerjee, Sw.; Bannoura, A. A. E.; Bansal, V.; Bansil, H. S.; Barak, L.; Baranov, S. P.; Barberio, E. L.; Barberis, D.; Barbero, M.; Barillari, T.; Barisonzi, M.; Barklow, T.; Barlow, N.; Barnett, B. M.; Barnett, R. M.; Barnovska, Z.; Baroncelli, A.; Barone, G.; Barr, A. J.; Barreiro, F.; Barreiro Guimarães da Costa, J.; Bartoldus, R.; Barton, A. E.; Bartos, P.; Bartsch, V.; Bassalat, A.; Basye, A.; Bates, R. L.; Batley, J. R.; Battaglia, M.; Battistin, M.; Bauer, F.; Bawa, H. S.; Beattie, M. D.; Beau, T.; Beauchemin, P. H.; Beccherle, R.; Bechtle, P.; Beck, H. P.; Becker, K.; Becker, S.; Beckingham, M.; Becot, C.; Beddall, A. J.; Beddall, A.; Bedikian, S.; Bednyakov, V. A.; Bee, C. P.; Beemster, L. J.; Beermann, T. A.; Begel, M.; Behr, K.; Belanger-Champagne, C.; Bell, P. J.; Bell, W. H.; Bella, G.; Bellagamba, L.; Bellerive, A.; Bellomo, M.; Belotskiy, K.; Beltramello, O.; Benary, O.; Benchekroun, D.; Bendtz, K.; Benekos, N.; Benhammou, Y.; Benhar Noccioli, E.; Benitez Garcia, J. A.; Benjamin, D. P.; Bensinger, J. R.; Benslama, K.; Bentvelsen, S.; Berge, D.; Bergeaas Kuutmann, E.; Berger, N.; Berghaus, F.; Beringer, J.; Bernard, C.; Bernat, P.; Bernius, C.; Bernlochner, F. U.; Berry, T.; Berta, P.; Bertella, C.; Bertoli, G.; Bertolucci, F.; Bertsche, C.; Bertsche, D.; Besana, M. I.; Besjes, G. J.; Bessidskaia Bylund, O.; Bessner, M.; Besson, N.; Betancourt, C.; Bethke, S.; Bhimji, W.; Bianchi, R. M.; Bianchini, L.; Bianco, M.; Biebel, O.; Bieniek, S. P.; Bierwagen, K.; Biesiada, J.; Biglietti, M.; Bilbao De Mendizabal, J.; Bilokon, H.; Bindi, M.; Binet, S.; Bingul, A.; Bini, C.; Black, C. W.; Black, J. E.; Black, K. M.; Blackburn, D.; Blair, R. E.; Blanchard, J.-B.; Blazek, T.; Bloch, I.; Blocker, C.; Blum, W.; Blumenschein, U.; Bobbink, G. J.; Bobrovnikov, V. S.; Bocchetta, S. S.; Bocci, A.; Bock, C.; Boddy, C. R.; Boehler, M.; Boek, T. T.; Bogaerts, J. A.; Bogdanchikov, A. G.; Bogouch, A.; Bohm, C.; Bohm, J.; Boisvert, V.; Bold, T.; Boldea, V.; Boldyrev, A. 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C.; Stoebe, M.; Stoicea, G.; Stolte, P.; Stonjek, S.; Stradling, A. R.; Straessner, A.; Stramaglia, M. E.; Strandberg, J.; Strandberg, S.; Strandlie, A.; Strauss, E.; Strauss, M.; Strizenec, P.; Ströhmer, R.; Strom, D. M.; Stroynowski, R.; Struebig, A.; Stucci, S. A.; Stugu, B.; Styles, N. A.; Su, D.; Su, J.; Subramaniam, R.; Succurro, A.; Sugaya, Y.; Suhr, C.; Suk, M.; Sulin, V. V.; Sultansoy, S.; Sumida, T.; Sun, S.; Sun, X.; Sundermann, J. E.; Suruliz, K.; Susinno, G.; Sutton, M. R.; Suzuki, Y.; Svatos, M.; Swedish, S.; Swiatlowski, M.; Sykora, I.; Sykora, T.; Ta, D.; Taccini, C.; Tackmann, K.; Taenzer, J.; Taffard, A.; Tafirout, R.; Taiblum, N.; Takai, H.; Takashima, R.; Takeda, H.; Takeshita, T.; Takubo, Y.; Talby, M.; Talyshev, A. A.; Tam, J. Y. C.; Tan, K. G.; Tanaka, J.; Tanaka, R.; Tanaka, S.; Tanaka, S.; Tanasijczuk, A. J.; Tannenwald, B. B.; Tannoury, N.; Tapprogge, S.; Tarem, S.; Tarrade, F.; Tartarelli, G. F.; Tas, P.; Tasevsky, M.; Tashiro, T.; Tassi, E.; Tavares Delgado, A.; Tayalati, Y.; Taylor, F. E.; Taylor, G. N.; Taylor, W.; Teischinger, F. A.; Teixeira Dias Castanheira, M.; Teixeira-Dias, P.; Temming, K. K.; Ten Kate, H.; Teng, P. K.; Teoh, J. J.; Terada, S.; Terashi, K.; Terron, J.; Terzo, S.; Testa, M.; Teuscher, R. J.; Therhaag, J.; Theveneaux-Pelzer, T.; Thomas, J. P.; Thomas-Wilsker, J.; Thompson, E. N.; Thompson, P. D.; Thompson, P. D.; Thompson, R. J.; Thompson, A. S.; Thomsen, L. A.; Thomson, E.; Thomson, M.; Thong, W. M.; Thun, R. P.; Tian, F.; Tibbetts, M. J.; Tikhomirov, V. O.; Tikhonov, Yu. A.; Timoshenko, S.; Tiouchichine, E.; Tipton, P.; Tisserant, S.; Todorov, T.; Todorova-Nova, S.; Toggerson, B.; Tojo, J.; Tokár, S.; Tokushuku, K.; Tollefson, K.; Tolley, E.; Tomlinson, L.; Tomoto, M.; Tompkins, L.; Toms, K.; Topilin, N. D.; Torrence, E.; Torres, H.; Torró Pastor, E.; Toth, J.; Touchard, F.; Tovey, D. R.; Tran, H. L.; Trefzger, T.; Tremblet, L.; Tricoli, A.; Trigger, I. M.; Trincaz-Duvoid, S.; Tripiana, M. F.; Trischuk, W.; Trocmé, B.; Troncon, C.; Trottier-McDonald, M.; Trovatelli, M.; True, P.; Trzebinski, M.; Trzupek, A.; Tsarouchas, C.; Tseng, J. C.-L.; Tsiareshka, P. V.; Tsionou, D.; Tsipolitis, G.; Tsirintanis, N.; Tsiskaridze, S.; Tsiskaridze, V.; Tskhadadze, E. G.; Tsukerman, I. I.; Tsulaia, V.; Tsuno, S.; Tsybychev, D.; Tudorache, A.; Tudorache, V.; Tuna, A. N.; Tupputi, S. A.; Turchikhin, S.; Turecek, D.; Turk Cakir, I.; Turra, R.; Tuts, P. M.; Tykhonov, A.; Tylmad, M.; Tyndel, M.; Uchida, K.; Ueda, I.; Ueno, R.; Ughetto, M.; Ugland, M.; Uhlenbrock, M.; Ukegawa, F.; Unal, G.; Undrus, A.; Unel, G.; Ungaro, F. C.; Unno, Y.; Unverdorben, C.; Urbaniec, D.; Urquijo, P.; Usai, G.; Usanova, A.; Vacavant, L.; Vacek, V.; Vachon, B.; Valencic, N.; Valentinetti, S.; Valero, A.; Valery, L.; Valkar, S.; Valladolid Gallego, E.; Vallecorsa, S.; Valls Ferrer, J. A.; Van Den Wollenberg, W.; Van Der Deijl, P. C.; van der Geer, R.; van der Graaf, H.; Van Der Leeuw, R.; van der Ster, D.; van Eldik, N.; van Gemmeren, P.; Van Nieuwkoop, J.; van Vulpen, I.; van Woerden, M. C.; Vanadia, M.; Vandelli, W.; Vanguri, R.; Vaniachine, A.; Vankov, P.; Vannucci, F.; Vardanyan, G.; Vari, R.; Varnes, E. W.; Varol, T.; Varouchas, D.; Vartapetian, A.; Varvell, K. E.; Vazeille, F.; Vazquez Schroeder, T.; Veatch, J.; Veloso, F.; Veneziano, S.; Ventura, A.; Ventura, D.; Venturi, M.; Venturi, N.; Venturini, A.; Vercesi, V.; Verducci, M.; Verkerke, W.; Vermeulen, J. C.; Vest, A.; Vetterli, M. C.; Viazlo, O.; Vichou, I.; Vickey, T.; Vickey Boeriu, O. E.; Viehhauser, G. H. A.; Viel, S.; Vigne, R.; Villa, M.; Villaplana Perez, M.; Vilucchi, E.; Vincter, M. G.; Vinogradov, V. B.; Virzi, J.; Vivarelli, I.; Vives Vaque, F.; Vlachos, S.; Vladoiu, D.; Vlasak, M.; Vogel, A.; Vogel, M.; Vokac, P.; Volpi, G.; Volpi, M.; von der Schmitt, H.; von Radziewski, H.; von Toerne, E.; Vorobel, V.; Vorobev, K.; Vos, M.; Voss, R.; Vossebeld, J. H.; Vranjes, N.; Vranjes Milosavljevic, M.; Vrba, V.; Vreeswijk, M.; Anh, T. Vu; Vuillermet, R.; Vukotic, I.; Vykydal, Z.; Wagner, P.; Wagner, W.; Wahlberg, H.; Wahrmund, S.; Wakabayashi, J.; Walder, J.; Walker, R.; Walkowiak, W.; Wall, R.; Waller, P.; Walsh, B.; Wang, C.; Wang, C.; Wang, F.; Wang, H.; Wang, H.; Wang, J.; Wang, J.; Wang, K.; Wang, R.; Wang, S. M.; Wang, T.; Wang, X.; Wanotayaroj, C.; Warburton, A.; Ward, C. P.; Wardrope, D. R.; Warsinsky, M.; Washbrook, A.; Wasicki, C.; Watkins, P. M.; Watson, A. T.; Watson, I. J.; Watson, M. F.; Watts, G.; Watts, S.; Waugh, B. M.; Webb, S.; Weber, M. S.; Weber, S. W.; Webster, J. S.; Weidberg, A. R.; Weigell, P.; Weinert, B.; Weingarten, J.; Weiser, C.; Weits, H.; Wells, P. S.; Wenaus, T.; Wendland, D.; Weng, Z.; Wengler, T.; Wenig, S.; Wermes, N.; Werner, M.; Werner, P.; Wessels, M.; Wetter, J.; Whalen, K.; White, A.; White, M. J.; White, R.; White, S.; Whiteson, D.; Wicke, D.; Wickens, F. J.; Wiedenmann, W.; Wielers, M.; Wienemann, P.; Wiglesworth, C.; Wiik-Fuchs, L. A. M.; Wijeratne, P. A.; Wildauer, A.; Wildt, M. A.; Wilkens, H. G.; Will, J. Z.; Williams, H. H.; Williams, S.; Willis, C.; Willocq, S.; Wilson, A.; Wilson, J. A.; Wingerter-Seez, I.; Winklmeier, F.; Winter, B. T.; Wittgen, M.; Wittig, T.; Wittkowski, J.; Wollstadt, S. J.; Wolter, M. W.; Wolters, H.; Wosiek, B. K.; Wotschack, J.; Woudstra, M. J.; Wozniak, K. W.; Wright, M.; Wu, M.; Wu, S. L.; Wu, X.; Wu, Y.; Wulf, E.; Wyatt, T. R.; Wynne, B. M.; Xella, S.; Xiao, M.; Xu, D.; Xu, L.; Yabsley, B.; Yacoob, S.; Yakabe, R.; Yamada, M.; Yamaguchi, H.; Yamaguchi, Y.; Yamamoto, A.; Yamamoto, K.; Yamamoto, S.; Yamamura, T.; Yamanaka, T.; Yamauchi, K.; Yamazaki, Y.; Yan, Z.; Yang, H.; Yang, H.; Yang, U. K.; Yang, Y.; Yanush, S.; Yao, L.; Yao, W.-M.; Yasu, Y.; Yatsenko, E.; Yau Wong, K. H.; Ye, J.; Ye, S.; Yeletskikh, I.; Yen, A. L.; Yildirim, E.; Yilmaz, M.; Yoosoofmiya, R.; Yorita, K.; Yoshida, R.; Yoshihara, K.; Young, C.; Young, C. J. S.; Youssef, S.; Yu, D. R.; Yu, J.; Yu, J. M.; Yu, J.; Yuan, L.; Yurkewicz, A.; Yusuff, I.; Zabinski, B.; Zaidan, R.; Zaitsev, A. M.; Zaman, A.; Zambito, S.; Zanello, L.; Zanzi, D.; Zeitnitz, C.; Zeman, M.; Zemla, A.; Zengel, K.; Zenin, O.; Ženiš, T.; Zerwas, D.; Zevi della Porta, G.; Zhang, D.; Zhang, F.; Zhang, H.; Zhang, J.; Zhang, L.; Zhang, X.; Zhang, Z.; Zhao, Z.; Zhemchugov, A.; Zhong, J.; Zhou, B.; Zhou, L.; Zhou, N.; Zhu, C. G.; Zhu, H.; Zhu, J.; Zhu, Y.; Zhuang, X.; Zhukov, K.; Zibell, A.; Zieminska, D.; Zimine, N. I.; Zimmermann, C.; Zimmermann, R.; Zimmermann, S.; Zimmermann, S.; Zinonos, Z.; Ziolkowski, M.; Zobernig, G.; Zoccoli, A.; zur Nedden, M.; Zurzolo, G.; Zutshi, V.; Zwalinski, L.

    2015-09-01

    It was found that the non-perturbative corrections calculated using Pythia with the Perugia 2011 tune did not include the effect of the underlying event. The affected correction factors were recomputed using the Pythia 6.427 generator. These corrections are applied as baseline to the NLO pQCD calculations and thus the central values of the theoretical predictions have changed by a few percent with the new corrections. This has a minor impact on the agreement between the data and the theoretical predictions. Figures 2 and 6 to 13, and all the tables have been updated with the new values. A few sentences in the discussion in sections 5.2 and 9 were altered or removed. [Figure not available: see fulltext.

  3. The prediction of three-dimensional liquid-propellant rocket nozzle admittances

    NASA Technical Reports Server (NTRS)

    Bell, W. A.; Zinn, B. T.

    1973-01-01

    Crocco's three-dimensional nozzle admittance theory is extended to be applicable when the amplitudes of the combustor and nozzle oscillations increase or decrease with time. An analytical procedure and a computer program for determining nozzle admittance values from the extended theory are presented and used to compute the admittances of a family of liquid-propellant rocket nozzles. The calculated results indicate that the nozzle geometry entrance Mach number and temporal decay coefficient significantly affect the nozzle admittance values. The theoretical predictions are shown to be in good agreement with available experimental data.

  4. Prediction of Anxiety Symptoms in Preschool-Aged Children: Examination of Maternal and Paternal Perspectives

    ERIC Educational Resources Information Center

    Edwards, Susan L.; Rapee, Ronald M.; Kennedy, Susan

    2010-01-01

    Background: Little is known about risk factors for anxiety in young children. The current study investigated the value of a set of theoretically derived risk factors to predict symptoms of anxiety in a sample of preschool-aged children. Methods: Mothers (n = 632) and fathers (n = 249) completed questionnaires twice, 12 months apart. Measures were…

  5. Theoretical predictions of the changes in the irradiance and color of light beams traveling in sugared water caused by optical rotation phenomena, and their possible applications for educational purposes

    NASA Astrophysics Data System (ADS)

    Tokumitsu, S.; Hasegawa, M.

    2018-05-01

    The coloring phenomena caused by optical rotation of polarized light beams in sugared water can be an appropriate subject for use as an educational tool. In this paper, such coloring phenomena are studied in terms of theory, and the results are compared with experimental results. First, polarized laser beams in red, blue, or green were allowed to travel in sugared water of certain concentrations, and changes in the irradiance of the beams were measured while changing the distance between a pair of polarizing plates arranged in the sugared water. The angle of rotation was then determined for each color. An equation was established for predicting a theoretical value of the angle of rotation for laser beams of specific colors (wavelengths) traveling in sugared water of specific concentrations. The predicted results from the equation exhibited satisfactory agreement with the experimental values obtained from the measurements. In addition, changes in the irradiance of traveling laser beams, as well as the changes in colors observable for white light beams, were also predicted, resulting in good agreement with the observed results.

  6. PGT: A Statistical Approach to Prediction and Mechanism Design

    NASA Astrophysics Data System (ADS)

    Wolpert, David H.; Bono, James W.

    One of the biggest challenges facing behavioral economics is the lack of a single theoretical framework that is capable of directly utilizing all types of behavioral data. One of the biggest challenges of game theory is the lack of a framework for making predictions and designing markets in a manner that is consistent with the axioms of decision theory. An approach in which solution concepts are distribution-valued rather than set-valued (i.e. equilibrium theory) has both capabilities. We call this approach Predictive Game Theory (or PGT). This paper outlines a general Bayesian approach to PGT. It also presents one simple example to illustrate the way in which this approach differs from equilibrium approaches in both prediction and mechanism design settings.

  7. NUCLEAR AND HEAVY ION PHYSICS: α-decay half-lives of superheavy nuclei and general predictions

    NASA Astrophysics Data System (ADS)

    Dong, Jian-Min; Zhang, Hong-Fei; Wang, Yan-Zhao; Zuo, Wei; Su, Xin-Ning; Li, Jun-Qing

    2009-08-01

    The generalized liquid drop model (GLDM) and the cluster model have been employed to calculate the α-decay half-lives of superheavy nuclei (SHN) using the experimental α-decay Q values. The results of the cluster model are slightly poorer than those from the GLDM if experimental Q values are used. The prediction powers of these two models with theoretical Q values from Audi et al. (QAudi) and Muntian et al. (QM) have been tested to find that the cluster model with QAudi and QM could provide reliable results for Z > 112 but the GLDM with QAudi for Z <= 112. The half-lives of some still unknown nuclei are predicted by these two models and these results may be useful for future experimental assignment and identification.

  8. Prospect theory does not describe the feedback-related negativity value function.

    PubMed

    Sambrook, Thomas D; Roser, Matthew; Goslin, Jeremy

    2012-12-01

    Humans handle uncertainty poorly. Prospect theory accounts for this with a value function in which possible losses are overweighted compared to possible gains, and the marginal utility of rewards decreases with size. fMRI studies have explored the neural basis of this value function. A separate body of research claims that prediction errors are calculated by midbrain dopamine neurons. We investigated whether the prospect theoretic effects shown in behavioral and fMRI studies were present in midbrain prediction error coding by using the feedback-related negativity, an ERP component believed to reflect midbrain prediction errors. Participants' stated satisfaction with outcomes followed prospect theory but their feedback-related negativity did not, instead showing no effect of marginal utility and greater sensitivity to potential gains than losses. Copyright © 2012 Society for Psychophysiological Research.

  9. Reference dosimetry at the Australian Synchrotron's imaging and medical beamline using free-air ionization chamber measurements and theoretical predictions of air kerma rate and half value layer

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

    Crosbie, Jeffrey C.; Rogers, Peter A. W.; Stevenson, Andrew W.

    2013-06-15

    Purpose: Novel, preclinical radiotherapy modalities are being developed at synchrotrons around the world, most notably stereotactic synchrotron radiation therapy and microbeam radiotherapy at the European Synchrotron Radiation Facility in Grenoble, France. The imaging and medical beamline (IMBL) at the Australian Synchrotron has recently become available for preclinical radiotherapy and imaging research with clinical trials, a distinct possibility in the coming years. The aim of this present study was to accurately characterize the synchrotron-generated x-ray beam for the purposes of air kerma-based absolute dosimetry. Methods: The authors used a theoretical model of the energy spectrum from the wiggler source and validatedmore » this model by comparing the transmission through copper absorbers (0.1-3.0 mm) against real measurements conducted at the beamline. The authors used a low energy free air ionization chamber (LEFAC) from the Australian Radiation Protection and Nuclear Safety Agency and a commercially available free air chamber (ADC-105) for the measurements. The dimensions of these two chambers are different from one another requiring careful consideration of correction factors. Results: Measured and calculated half value layer (HVL) and air kerma rates differed by less than 3% for the LEFAC when the ion chamber readings were corrected for electron energy loss and ion recombination. The agreement between measured and predicted air kerma rates was less satisfactory for the ADC-105 chamber, however. The LEFAC and ADC measurements produced a first half value layer of 0.405 {+-} 0.015 and 0.412 {+-} 0.016 mm Cu, respectively, compared to the theoretical prediction of 0.427 {+-} 0.012 mm Cu. The theoretical model based upon a spectrum calculator derived a mean beam energy of 61.4 keV with a first half value layer of approximately 30 mm in water. Conclusions: The authors showed in this study their ability to verify the predicted air kerma rate and x-ray attenuation curve on the IMBL using a simple experimental method, namely, HVL measurements. The HVL measurements strongly supports the x-ray beam spectrum, which in turn has a profound effect on x-ray dosimetry.« less

  10. Estimation of whole lemon mass transfer parameters during hot air drying using different modelling methods

    NASA Astrophysics Data System (ADS)

    Torki-Harchegani, Mehdi; Ghanbarian, Davoud; Sadeghi, Morteza

    2015-08-01

    To design new dryers or improve existing drying equipments, accurate values of mass transfer parameters is of great importance. In this study, an experimental and theoretical investigation of drying whole lemons was carried out. The whole lemons were dried in a convective hot air dryer at different air temperatures (50, 60 and 75 °C) and a constant air velocity (1 m s-1). In theoretical consideration, three moisture transfer models including Dincer and Dost model, Bi- G correlation approach and conventional solution of Fick's second law of diffusion were used to determine moisture transfer parameters and predict dimensionless moisture content curves. The predicted results were then compared with the experimental data and the higher degree of prediction accuracy was achieved by the Dincer and Dost model.

  11. The Thermodynamics of Drunk Driving

    NASA Astrophysics Data System (ADS)

    Thompson, Robert Q.

    1997-05-01

    Chemical and instrumental tests for driving under the influence of alcohol (DUI) measure the concentration of ethanol in the breath (BrAC), while state DUI laws are described in terms of blood alcohol concentration (BAC). Consequently, accurate and fair conversion from BrAC to BAC is crucial to the judicial process. Theoretical treatment of the water-air-ethanol equilibrium system and the related blood-breath-ethanol system, based on principles from general chemistry and biology, yields an equation relating the ratio of BAC to BrAC to the absolute temperature of the breath, the fraction of water in the blood, and the enthalpy and entropy of vaporization of ethanol from aqueous solution. The model equation predicts an average value for the ratio of 2350+100, not significantly different from reported experimental values. An exponential temperature dependence is predicted and has been confirmed experimentally as well. Biological, chemical, and instrumental variables are described along with their contributions to the overall uncertainty in the value of BrAC/BAC. While the forensic science community uses, and debates, a fixed ratio of 2100, the theoretical model suggests that a value of 1880 should be used to reduce the fraction of false positives to <1%.

  12. Free will beliefs predict attitudes toward unethical behavior and criminal punishment

    PubMed Central

    Martin, Nathan D.; Rigoni, Davide; Vohs, Kathleen D.

    2017-01-01

    Do free will beliefs influence moral judgments? Answers to this question from theoretical and empirical perspectives are controversial. This study attempted to replicate past research and offer theoretical insights by analyzing World Values Survey data from residents of 46 countries (n = 65,111 persons). Corroborating experimental findings, free will beliefs predicted intolerance of unethical behaviors and support for severe criminal punishment. Further, the link between free will beliefs and intolerance of unethical behavior was moderated by variations in countries’ institutional integrity, defined as the degree to which countries had accountable, corruption-free public sectors. Free will beliefs predicted intolerance of unethical behaviors for residents of countries with high and moderate institutional integrity, but this correlation was not seen for countries with low institutional integrity. Free will beliefs predicted support for criminal punishment regardless of countries’ institutional integrity. Results were robust across different operationalizations of institutional integrity and with or without statistical control variables. PMID:28652361

  13. Free will beliefs predict attitudes toward unethical behavior and criminal punishment.

    PubMed

    Martin, Nathan D; Rigoni, Davide; Vohs, Kathleen D

    2017-07-11

    Do free will beliefs influence moral judgments? Answers to this question from theoretical and empirical perspectives are controversial. This study attempted to replicate past research and offer theoretical insights by analyzing World Values Survey data from residents of 46 countries ( n = 65,111 persons). Corroborating experimental findings, free will beliefs predicted intolerance of unethical behaviors and support for severe criminal punishment. Further, the link between free will beliefs and intolerance of unethical behavior was moderated by variations in countries' institutional integrity, defined as the degree to which countries had accountable, corruption-free public sectors. Free will beliefs predicted intolerance of unethical behaviors for residents of countries with high and moderate institutional integrity, but this correlation was not seen for countries with low institutional integrity. Free will beliefs predicted support for criminal punishment regardless of countries' institutional integrity. Results were robust across different operationalizations of institutional integrity and with or without statistical control variables.

  14. Inflight Characterization of the Cassini Spacecraft Propellant Slosh and Structural Frequencies

    NASA Technical Reports Server (NTRS)

    Lee, Allan Y.; Stupik, Joan

    2015-01-01

    While there has been extensive theoretical and analytical research regarding the characterization of spacecraft propellant slosh and structural frequencies, there have been limited studies to compare the analytical predictions with measured flight data. This paper uses flight telemetry from the Cassini spacecraft to get estimates of high-g propellant slosh frequencies and the magnetometer boom frequency characteristics, and compares these values with those predicted by theoretical works. Most Cassini attitude control data are available at a telemetry frequency of 0.5 Hz. Moreover, liquid sloshing is attenuated by propellant management device and attitude controllers. Identification of slosh and structural frequency are made on a best-effort basis. This paper reviews the analytical approaches that were used to predict the Cassini propellant slosh frequencies. The predicted frequencies are then compared with those estimated using telemetry from selected Cassini burns where propellant sloshing was observed (such as the Saturn Orbit Insertion burn).

  15. Linear free energy relationships between aqueous phase hydroxyl radical reaction rate constants and free energy of activation.

    PubMed

    Minakata, Daisuke; Crittenden, John

    2011-04-15

    The hydroxyl radical (HO(•)) is a strong oxidant that reacts with electron-rich sites on organic compounds and initiates complex radical chain reactions in aqueous phase advanced oxidation processes (AOPs). Computer based kinetic modeling requires a reaction pathway generator and predictions of associated reaction rate constants. Previously, we reported a reaction pathway generator that can enumerate the most important elementary reactions for aliphatic compounds. For the reaction rate constant predictor, we develop linear free energy relationships (LFERs) between aqueous phase literature-reported HO(•) reaction rate constants and theoretically calculated free energies of activation for H-atom abstraction from a C-H bond and HO(•) addition to alkenes. The theoretical method uses ab initio quantum mechanical calculations, Gaussian 1-3, for gas phase reactions and a solvation method, COSMO-RS theory, to estimate the impact of water. Theoretically calculated free energies of activation are found to be within approximately ±3 kcal/mol of experimental values. Considering errors that arise from quantum mechanical calculations and experiments, this should be within the acceptable errors. The established LFERs are used to predict the HO(•) reaction rate constants within a factor of 5 from the experimental values. This approach may be applied to other reaction mechanisms to establish a library of rate constant predictions for kinetic modeling of AOPs.

  16. New Nuclear Magnetic Moment of ^{209}Bi: Resolving the Bismuth Hyperfine Puzzle.

    PubMed

    Skripnikov, Leonid V; Schmidt, Stefan; Ullmann, Johannes; Geppert, Christopher; Kraus, Florian; Kresse, Benjamin; Nörtershäuser, Wilfried; Privalov, Alexei F; Scheibe, Benjamin; Shabaev, Vladimir M; Vogel, Michael; Volotka, Andrey V

    2018-03-02

    A recent measurement of the hyperfine splitting in the ground state of Li-like ^{208}Bi^{80+} has established a "hyperfine puzzle"-the experimental result exhibits a 7σ deviation from the theoretical prediction [J. Ullmann et al., Nat. Commun. 8, 15484 (2017)NCAOBW2041-172310.1038/ncomms15484; J. P. Karr, Nat. Phys. 13, 533 (2017)NPAHAX1745-247310.1038/nphys4159]. We provide evidence that the discrepancy is caused by an inaccurate value of the tabulated nuclear magnetic moment (μ_{I}) of ^{209}Bi. We perform relativistic density functional theory and relativistic coupled cluster calculations of the shielding constant that should be used to extract the value of μ_{I}(^{209}Bi) and combine it with nuclear magnetic resonance measurements of Bi(NO_{3})_{3} in nitric acid solutions and of the hexafluoridobismuthate(V) BiF_{6}^{-} ion in acetonitrile. The result clearly reveals that μ_{I}(^{209}Bi) is much smaller than the tabulated value used previously. Applying the new magnetic moment shifts the theoretical prediction into agreement with experiment and resolves the hyperfine puzzle.

  17. New Nuclear Magnetic Moment of 209Bi: Resolving the Bismuth Hyperfine Puzzle

    NASA Astrophysics Data System (ADS)

    Skripnikov, Leonid V.; Schmidt, Stefan; Ullmann, Johannes; Geppert, Christopher; Kraus, Florian; Kresse, Benjamin; Nörtershäuser, Wilfried; Privalov, Alexei F.; Scheibe, Benjamin; Shabaev, Vladimir M.; Vogel, Michael; Volotka, Andrey V.

    2018-03-01

    A recent measurement of the hyperfine splitting in the ground state of Li-like 80+208Bi has established a "hyperfine puzzle"—the experimental result exhibits a 7 σ deviation from the theoretical prediction [J. Ullmann et al., Nat. Commun. 8, 15484 (2017), 10.1038/ncomms15484; J. P. Karr, Nat. Phys. 13, 533 (2017), 10.1038/nphys4159]. We provide evidence that the discrepancy is caused by an inaccurate value of the tabulated nuclear magnetic moment (μI) of 209Bi. We perform relativistic density functional theory and relativistic coupled cluster calculations of the shielding constant that should be used to extract the value of μI(209ipts>) and combine it with nuclear magnetic resonance measurements of Bi (NO3 )3 in nitric acid solutions and of the hexafluoridobismuthate(V) BiF6- ion in acetonitrile. The result clearly reveals that μI(209Bi) is much smaller than the tabulated value used previously. Applying the new magnetic moment shifts the theoretical prediction into agreement with experiment and resolves the hyperfine puzzle.

  18. Theoretical and observational assessments of flare efficiencies.

    PubMed

    Leahey, D M; Preston, K; Strosher, M

    2001-12-01

    Flaring of waste gases is a common practice in the processing of hydrocarbon (HC) materials. It is assumed that flaring achieves complete combustion with relatively innocuous byproducts such as CO2 and H2O. However, flaring is rarely successful in the attainment of complete combustion, because entrainment of air into the region of combusting gases restricts flame sizes to less than optimum values. The resulting flames are too small to dissipate the amount of heat associated with 100% combustion efficiency. Equations were employed to estimate flame lengths, areas, and volumes as functions of flare stack exit velocity, stoichiometric mixing ratio, and wind speed. Heats released as part of the combustion process were then estimated from a knowledge of the flame dimensions together with an assumed flame temperature of 1200 K. Combustion efficiencies were subsequently obtained by taking the ratio of estimated actual heat release values to those associated with 100% complete combustion. Results of the calculations showed that combustion efficiencies decreased rapidly as wind speed increased from 1 to 6 m/sec. As wind speeds increased beyond 6 m/sec, combustion efficiencies tended to level off at values between 10 and 15%. Propane and ethane tend to burn more efficiently than do methane or hydrogen sulfide because of their lower stoichiometric mixing ratios. Results of theoretical predictions were compared to nine values of local combustion efficiencies obtained as part of an observational study into flaring activity conducted by the Alberta Research Council (ARC). All values were obtained during wind speed conditions of less than 4 m/sec. There was generally good agreement between predicted and observed values. The mean and standard deviation of observed combustion efficiencies were 68 +/- 7%. Comparable predicted values were 69 +/- 7%.

  19. PREDICTING ESTUARINE SEDIMENT METAL CONCENTRATIONS AND INFERRED ECOLOGICAL CONDITIONS: AN INFORMATION THEORETIC APPROACH

    EPA Science Inventory

    Empirically derived values associating sediment metal concentrations with degraded ecological conditions provide important information to assess estuarine condition. However, resources limit the number, magnitude, and frequency of monitoring programs to gather these data. As su...

  20. A piecewise mass-spring-damper model of the human breast.

    PubMed

    Cai, Yiqing; Chen, Lihua; Yu, Winnie; Zhou, Jie; Wan, Frances; Suh, Minyoung; Chow, Daniel Hung-Kay

    2018-01-23

    Previous models to predict breast movement whilst performing physical activities have, erroneously, assumed uniform elasticity within the breast. Consequently, the predicted displacements have not yet been satisfactorily validated. In this study, real time motion capture of the natural vibrations of a breast that followed, after raising and allowing it to fall freely, revealed an obvious difference in the vibration characteristics above and below the static equilibrium position. This implied that the elastic and viscous damping properties of a breast could vary under extension or compression. Therefore, a new piecewise mass-spring-damper model of a breast was developed with theoretical equations to derive values for its spring constants and damping coefficients from free-falling breast experiments. The effective breast mass was estimated from the breast volume extracted from a 3D body scanned image. The derived spring constant (k a  = 73.5 N m -1 ) above the static equilibrium position was significantly smaller than that below it (k b  = 658 N m -1 ), whereas the respective damping coefficients were similar (c a  = 1.83 N s m -1 , c b  = 2.07 N s m -1 ). These values were used to predict the nipple displacement during bare-breasted running for validation. The predicted and experimental results had a 2.6% or less root-mean-square-error of the theoretical and experimental amplitudes, so the piecewise mass-spring-damper model and equations were considered to have been successfully validated. This provides a theoretical basis for further research into the dynamic, nonlinear viscoelastic properties of different breasts and the prediction of external forces for the necessary breast support during different sports activities. Copyright © 2017 Elsevier Ltd. All rights reserved.

  1. Experimental measurement of interparticle acoustic radiation force in the Rayleigh limit

    NASA Astrophysics Data System (ADS)

    Mohapatra, Abhishek Ray; Sepehrirahnama, Shahrokh; Lim, Kian-Meng

    2018-05-01

    Acoustophoresis is a form of contact-free particle manipulation in microfluidic devices. The precision of manipulation can be enhanced with better understanding of the acoustic radiation force. In this paper we present the measurements of interparticle radiation force between a pair of polystyrene beads in the Rayleigh limit. The study is conducted for three different sizes of beads and the experimental results are of the same order of magnitude when compared with theoretical predictions. However, the experimental values are larger than the theoretical values. The trend of a decrease in the magnitude of the interparticle radiation force with decreasing particle size and increasing center-to-center distance between the particles is also observed experimentally. The experiments are conducted in the specific scenario where the pair of beads are in close proximity, but not in contact with each other, and the beads are approaching the pressure nodal plane with the center-to-center line aligned perpendicular to the incident wave. This scenario minimizes the presence of the primary radiation force, allowing accurate measurement of the interparticle force. The attractive nature of the interparticle force is observed, consistent with theoretical predictions.

  2. An Integrated Theory for Predicting the Hydrothermomechanical Response of Advanced Composite Structural Components

    NASA Technical Reports Server (NTRS)

    Chamis, C. C.; Lark, R. F.; Sinclair, J. H.

    1977-01-01

    An integrated theory is developed for predicting the hydrothermomechanical (HDTM) response of fiber composite components. The integrated theory is based on a combined theoretical and experimental investigation. In addition to predicting the HDTM response of components, the theory is structured to assess the combined hydrothermal effects on the mechanical properties of unidirectional composites loaded along the material axis and off-axis, and those of angleplied laminates. The theory developed predicts values which are in good agreement with measured data at the micromechanics, macromechanics, laminate analysis and structural analysis levels.

  3. An evidential link prediction method and link predictability based on Shannon entropy

    NASA Astrophysics Data System (ADS)

    Yin, Likang; Zheng, Haoyang; Bian, Tian; Deng, Yong

    2017-09-01

    Predicting missing links is of both theoretical value and practical interest in network science. In this paper, we empirically investigate a new link prediction method base on similarity and compare nine well-known local similarity measures on nine real networks. Most of the previous studies focus on the accuracy, however, it is crucial to consider the link predictability as an initial property of networks itself. Hence, this paper has proposed a new link prediction approach called evidential measure (EM) based on Dempster-Shafer theory. Moreover, this paper proposed a new method to measure link predictability via local information and Shannon entropy.

  4. An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes.

    PubMed

    Wang, Jia-Nan; Jin, Jun-Ling; Geng, Yun; Sun, Shi-Ling; Xu, Hong-Liang; Lu, Ying-Hua; Su, Zhong-Min

    2013-03-15

    Recently, the extreme learning machine neural network (ELMNN) as a valid computing method has been proposed to predict the nonlinear optical property successfully (Wang et al., J. Comput. Chem. 2012, 33, 231). In this work, first, we follow this line of work to predict the electronic excitation energies using the ELMNN method. Significantly, the root mean square deviation of the predicted electronic excitation energies of 90 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) derivatives between the predicted and experimental values has been reduced to 0.13 eV. Second, four groups of molecule descriptors are considered when building the computing models. The results show that the quantum chemical descriptions have the closest intrinsic relation with the electronic excitation energy values. Finally, a user-friendly web server (EEEBPre: Prediction of electronic excitation energies for BODIPY dyes), which is freely accessible to public at the web site: http://202.198.129.218, has been built for prediction. This web server can return the predicted electronic excitation energy values of BODIPY dyes that are high consistent with the experimental values. We hope that this web server would be helpful to theoretical and experimental chemists in related research. Copyright © 2012 Wiley Periodicals, Inc.

  5. Predicting fiber refractive index from a measured preform index profile

    NASA Astrophysics Data System (ADS)

    Kiiveri, P.; Koponen, J.; Harra, J.; Novotny, S.; Husu, H.; Ihalainen, H.; Kokki, T.; Aallos, V.; Kimmelma, O.; Paul, J.

    2018-02-01

    When producing fiber lasers and amplifiers, silica glass compositions consisting of three to six different materials are needed. Due to the varying needs of different applications, substantial number of different glass compositions are used in the active fiber structures. Often it is not possible to find material parameters for theoretical models to estimate thermal and mechanical properties of those glass compositions. This makes it challenging to predict accurately fiber core refractive index values, even if the preform index profile is measured. Usually the desired fiber refractive index value is achieved experimentally, which is expensive. To overcome this problem, we analyzed statistically the changes between the measured preform and fiber index values. We searched for correlations that would help to predict the Δn-value change from preform to fiber in a situation where we don't know the values of the glass material parameters that define the change. Our index change models were built using the data collected from preforms and fibers made by the Direct Nanoparticle Deposition (DND) technology.

  6. Coding stimulus amplitude by correlated neural activity

    NASA Astrophysics Data System (ADS)

    Metzen, Michael G.; Ávila-Åkerberg, Oscar; Chacron, Maurice J.

    2015-04-01

    While correlated activity is observed ubiquitously in the brain, its role in neural coding has remained controversial. Recent experimental results have demonstrated that correlated but not single-neuron activity can encode the detailed time course of the instantaneous amplitude (i.e., envelope) of a stimulus. These have furthermore demonstrated that such coding required and was optimal for a nonzero level of neural variability. However, a theoretical understanding of these results is still lacking. Here we provide a comprehensive theoretical framework explaining these experimental findings. Specifically, we use linear response theory to derive an expression relating the correlation coefficient to the instantaneous stimulus amplitude, which takes into account key single-neuron properties such as firing rate and variability as quantified by the coefficient of variation. The theoretical prediction was in excellent agreement with numerical simulations of various integrate-and-fire type neuron models for various parameter values. Further, we demonstrate a form of stochastic resonance as optimal coding of stimulus variance by correlated activity occurs for a nonzero value of noise intensity. Thus, our results provide a theoretical explanation of the phenomenon by which correlated but not single-neuron activity can code for stimulus amplitude and how key single-neuron properties such as firing rate and variability influence such coding. Correlation coding by correlated but not single-neuron activity is thus predicted to be a ubiquitous feature of sensory processing for neurons responding to weak input.

  7. Synthesis, structure, theoretical and experimental in vitro antioxidant/pharmacological properties of α-aryl, N-alkyl nitrones, as potential agents for the treatment of cerebral ischemia.

    PubMed

    Samadi, Abdelouahid; Soriano, Elena; Revuelta, Julia; Valderas, Carolina; Chioua, Mourad; Garrido, Ignacio; Bartolomé, Begoña; Tomassolli, Isabelle; Ismaili, Lhassane; González-Lafuente, Laura; Villarroya, Mercedes; García, Antonio G; Oset-Gasque, María J; Marco-Contelles, José

    2011-01-15

    The synthesis, structure, theoretical and experimental in vitro antioxidant properties using the DPPH, ORAC, and benzoic acid, as well as preliminary in vitro pharmacological activities of (Z)-α-aryl and heteroaryl N-alkyl-nitrones 6-15, 18, 19, 21, and 23, is reported. In the in vitro antioxidant activity, for the DPPH radical test, only nitrones bearing free phenol groups gave the best RSA (%) values, nitrones 13 and 14 showing the highest values in this assay. In the ORAC analysis, the most potent radical scavenger was nitrone indole 21, followed by the N-benzyl benzene-type nitrones 10 and 15. Interestingly enough, the archetypal nitrone 7 (PBN) gave a low RSA value (1.4%) in the DPPH test, or was inactive in the ORAC assay. Concerning the ability to scavenge the hydroxyl radical, all the nitrones studied proved active in this experiment, showing high values in the 94-97% range, the most potent being nitrone 14. The theoretical calculations for the prediction of the antioxidant power, and the potential of ionization confirm that nitrones 9 and 10 are among the best compounds in electron transfer processes, a result that is also in good agreement with the experimental values in the DPPH assay. The calculated energy values for the reaction of ROS (hydroxyl, peroxyl) with the nitrones predict that the most favourable adduct-spin will take place between nitrones 9, 10, and 21, a fact that would be in agreement with their experimentally observed scavenger ability. The in vitro pharmacological analysis showed that the neuroprotective profile of the target molecules was in general low, with values ranging from 0% to 18.7%, in human neuroblastoma cells stressed with a mixture of rotenone/oligomycin-A, being nitrones 18, and 6-8 the most potent, as they show values in the range 24-18.4%. Crown Copyright © 2010. Published by Elsevier Ltd. All rights reserved.

  8. Axisymmetric Eigenmodes of Spheroidal Pure Electron Plasmas

    NASA Astrophysics Data System (ADS)

    Kawai, Yosuke; Saitoh, Haruhiko; Yoshida, Zensho; Kiwamoto, Yasuhito

    2010-11-01

    The axisymmetric electrostatic eigenmodes of spheroidal pure electron plasmas have been studied experimentally. It is confirmed that the observed spheroidal plasma attains a theoretically expected equilibrium density distribution, with the exception of a low-density halo distribution surrounding the plasma. When the eigenmode frequency observed for the plasma is compared with the frequency predicted by the dispersion relation derived under ideal conditions wherein the temperature is zero and the boundary is located at an infinite distance from the plasma, it is observed that the absolute value of the observed frequency is systematically higher than the theoretical prediction. Experimental examinations and numerical calculations indicate that the upward shift of the eigenmode frequency cannot be accounted for solely by the finite temperature effect, but is significantly affected by image charges induced on the conducting boundary and the resulting distortion of the density profile from the theoretical expectation.

  9. Prediction of Fracture Initiation in Hot Compression of Burn-Resistant Ti-35V-15Cr-0.3Si-0.1C Alloy

    NASA Astrophysics Data System (ADS)

    Zhang, Saifei; Zeng, Weidong; Zhou, Dadi; Lai, Yunjin

    2015-11-01

    An important concern in hot working of metals is whether the desired deformation can be accomplished without fracture of the material. This paper builds a fracture prediction model to predict fracture initiation in hot compression of a burn-resistant beta-stabilized titanium alloy Ti-35V-15Cr-0.3Si-0.1C using a combined approach of upsetting experiments, theoretical failure criteria and finite element (FE) simulation techniques. A series of isothermal compression experiments on cylindrical specimens were conducted in temperature range of 900-1150 °C, strain rate of 0.01-10 s-1 first to obtain fracture samples and primary reduction data. Based on that, a comparison of eight commonly used theoretical failure criteria was made and Oh criterion was selected and coded into a subroutine. FE simulation of upsetting experiments on cylindrical specimens was then performed to determine the fracture threshold values of Oh criterion. By building a correlation between threshold values and the deforming parameters (temperature and strain rate, or Zener-Hollomon parameter), a new fracture prediction model based on Oh criterion was established. The new model shows an exponential decay relationship between threshold values and Zener-Hollomon parameter (Z), and the relative error of the model is less than 15%. This model was then applied successfully in the cogging of Ti-35V-15Cr-0.3Si-0.1C billet.

  10. Predictions for the Dirac C P -violating phase from sum rules

    NASA Astrophysics Data System (ADS)

    Delgadillo, Luis A.; Everett, Lisa L.; Ramos, Raymundo; Stuart, Alexander J.

    2018-05-01

    We explore the implications of recent results relating the Dirac C P -violating phase to predicted and measured leptonic mixing angles within a standard set of theoretical scenarios in which charged lepton corrections are responsible for generating a nonzero value of the reactor mixing angle. We employ a full set of leptonic sum rules as required by the unitarity of the lepton mixing matrix, which can be reduced to predictions for the observable mixing angles and the Dirac C P -violating phase in terms of model parameters. These sum rules are investigated within a given set of theoretical scenarios for the neutrino sector diagonalization matrix for several known classes of charged lepton corrections. The results provide explicit maps of the allowed model parameter space within each given scenario and assumed form of charged lepton perturbations.

  11. Information-theoretic indices usage for the prediction and calculation of octanol-water partition coefficient.

    PubMed

    Persona, Marek; Kutarov, Vladimir V; Kats, Boris M; Persona, Andrzej; Marczewska, Barbara

    2007-01-01

    The paper describes the new prediction method of octanol-water partition coefficient, which is based on molecular graph theory. The results obtained using the new method are well correlated with experimental values. These results were compared with the ones obtained by use of ten other structure correlated methods. The comparison shows that graph theory can be very useful in structure correlation research.

  12. Water Breakthrough Pressure of Cotton Fabrics Treated with Fluorinated Silsesquioxane / Fluoroelastomer Coatings (Preprint)

    DTIC Science & Technology

    2012-10-01

    Clearance Date: 7/20/2012. 14. ABSTRACT Breakthrough pressure is an important parameter associated with the performance of water- resistant fabrics... predicted values based on the geometry of the samples and the surface energy of the components. The theoretical predictions , however, do not explain...Edwards AFB, CA 93524 Abstract Breakthrough pressure is an important parameter associated with the performance of water- resistant fabrics

  13. First pure frequency measurement of an optical transition in helium: Lamb shift on the 23S1 metastable level

    NASA Astrophysics Data System (ADS)

    Pavone, F. S.; Marin, F.; de Natale, P.; Inguscio, M.; Biraben, F.

    1994-07-01

    The 23S1-33P40He transition at λ0=389 nm is measured with respect to a previously frequency calibrated 87Rb two-photon transition at 2λ0=778 nm. The 4He absolute frequency is 770 732 839 058 (190) kHz, with an accuracy of 2.4 parts in 1010. A Lamb shift value of +4057.61 (79) MHz, with 600 kHz uncertainty arising from the theoretical position of the 33P0 energy level, is extracted for the 23S1 level. This value is more than 2 orders of magnitude more accurate than the current best theoretical predictions.

  14. True Density Prediction of Garlic Slices Dehydrated by Convection.

    PubMed

    López-Ortiz, Anabel; Rodríguez-Ramírez, Juan; Méndez-Lagunas, Lilia

    2016-01-01

    Physiochemical parameters with constant values are employed for the mass-heat transfer modeling of the air drying process. However, structural properties are not constant under drying conditions. Empirical, semi-theoretical, and theoretical models have been proposed to describe true density (ρp). These models only consider the ideal behavior and assume a linear relationship between ρp and moisture content (X); nevertheless, some materials exhibit a nonlinear behavior of ρp as a function of X with a tendency toward being concave-down. This comportment, which can be observed in garlic and carrots, has been difficult to model mathematically. This work proposes a semi-theoretical model for predicting ρp values, taking into account the concave-down comportment that occurs at the end of the drying process. The model includes the ρs dependency on external conditions (air drying temperature (Ta)), the inside temperature of the garlic slices (Ti ), and the moisture content (X) obtained from experimental data on the drying process. Calculations show that the dry solid density (ρs ) is not a linear function of Ta, X, and Ti . An empirical correlation for ρs is proposed as a function of Ti and X. The adjustment equation for Ti is proposed as a function of Ta and X. The proposed model for ρp was validated using experimental data on the sliced garlic and was compared with theoretical and empirical models that are available in the scientific literature. Deviation between the experimental and predicted data was determined. An explanation of the nonlinear behavior of ρs and ρp in the function of X, taking into account second-order phase changes, are then presented. © 2015 Institute of Food Technologists®

  15. Numerical simulation of the multiple core localized low shear toroidal Alfvenic eigenmodes

    NASA Astrophysics Data System (ADS)

    Wang, Wenjia; Zhou, Deng; Hu, Youjun; Ming, Yue

    2018-03-01

    In modern tokamak experiments, scenarios with weak central magnetic shear has been proposed. It is necessary to study the Alfvenic mode activities in such scenarios. Theoretical researches have predicted the multiplicity of core-localized toroidally induced Alfvenic eigenmodes for ɛ/s > 1, where ɛ is the inverse aspect ratio and s is magnetic shear. We numerically investigate the existence of multiplicity of core-localized TAEs and mode characteristics using NOVA code in the present work. We firstly verify the existence of the multiplicity for zero beta plasma and the even mode at the forbidden zone. For finite beta plasma, the mode parities become more distinguishable, and the frequencies of odd modes are close to the upper tip of the continuum, while the frequencies of even modes are close to the lower tip of the continuum. Their frequencies are well separated by the forbidden zone. With the increasing value of ɛ/s, more modes with multiple radial nodes will appear, which is in agreement with theoretical prediction. The discrepancy between theoretical prediction and our numerical simulation is also discussed in the main text.

  16. Critical thickness ratio for buckled and wrinkled fruits and vegetables

    NASA Astrophysics Data System (ADS)

    Dai, Hui-Hui; Liu, Yang

    2014-11-01

    This work aims at establishing the geometrical constraint for buckled and wrinkled shapes by modeling a fruit/vegetable with exocarp and sarcocarp as a hyperelastic layer-substrate structure subjected to uniaxial compression. A careful analysis on the derived bifurcation condition leads to the finding of a critical thickness ratio which separates the buckling and wrinkling modes, and remarkably, which is independent of the material stiffnesses. More specifically, it is found that if the thickness ratio is smaller than this critical value a fruit/vegetable should be in a buckled shape (under a sufficient stress); if a fruit/vegetable is in a wrinkled shape the thickness ratio is always larger than this critical value. To verify the theoretical prediction, we consider four types of buckled fruits/vegetables and four types of wrinkled fruits/vegetables with three samples in each type. The geometrical parameters for the 24 samples are measured and it is found that indeed all the data fall into the theoretically predicted buckling or wrinkling domains.

  17. Electron-impact excitation of He: Dependence of electron-photon coherence parameters on the principal quantum number

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

    Hammond, P.; Khakoo, M.A.; McConkey, J.W.

    1987-12-01

    Measurements are presented representing a complete set of electron-photon polarization correlation parameters for the excitation of n /sup 1/P states of He at an incident energy of 80 eV and an electron scattering angle of 20/sup 0/. The data support the predictions of a recent theoretical paper that these parameters should exhibit little variation with n. However, disagreement in absolute values between experiment and theory indicates the need for additional theoretical input into the problem.

  18. The value of identity: olfactory notes on orbitofrontal cortex function.

    PubMed

    Gottfried, Jay A; Zelano, Christina

    2011-12-01

    Neuroscientific research has emphatically promoted the idea that the key function of the orbitofrontal cortex (OFC) is to encode value. Associative learning studies indicate that OFC representations of stimulus cues reflect the predictive value of expected outcomes. Neuroeconomic studies suggest that the OFC distills abstract representations of value from discrete commodities to optimize choice. Although value-based models provide good explanatory power for many different findings, these models are typically disconnected from the very stimuli and commodities giving rise to those value representations. Little provision is made, either theoretically or empirically, for the necessary cooperative role of object identity, without which value becomes orphaned from its source. As a step toward remediating the value of identity, this review provides a focused olfactory survey of OFC research, including new work from our lab, to highlight the elemental involvement of this region in stimulus-specific predictive coding of both perceptual outcomes and expected values. © 2011 New York Academy of Sciences.

  19. Improved High/Low Junction Silicon Solar Cell

    NASA Technical Reports Server (NTRS)

    Neugroschel, A.; Pao, S. C.; Lindholm, F. A.; Fossum, J. G.

    1986-01-01

    Method developed to raise value of open-circuit voltage in silicon solar cells by incorporating high/low junction in cell emitter. Power-conversion efficiency of low-resistivity silicon solar cell considerably less than maximum theoretical value mainly because open-circuit voltage is smaller than simple p/n junction theory predicts. With this method, air-mass-zero opencircuit voltage increased from 600 mV level to approximately 650 mV.

  20. Accuracy of color prediction of anthraquinone dyes in methanol solution estimated from first principle quantum chemistry computations.

    PubMed

    Cysewski, Piotr; Jeliński, Tomasz

    2013-10-01

    The electronic spectrum of four different anthraquinones (1,2-dihydroxyanthraquinone, 1-aminoanthraquinone, 2-aminoanthraquinone and 1-amino-2-methylanthraquinone) in methanol solution was measured and used as reference data for theoretical color prediction. The visible part of the spectrum was modeled according to TD-DFT framework with a broad range of DFT functionals. The convoluted theoretical spectra were validated against experimental data by a direct color comparison in terms of CIE XYZ and CIE Lab tristimulus model color. It was found, that the 6-31G** basis set provides the most accurate color prediction and there is no need to extend the basis set since it does not improve the prediction of color. Although different functionals were found to give the most accurate color prediction for different anthraquinones, it is possible to apply the same DFT approach for the whole set of analyzed dyes. Especially three functionals seem to be valuable, namely mPW1LYP, B1LYP and PBE0 due to very similar spectra predictions. The major source of discrepancies between theoretical and experimental spectra comes from L values, representing the lightness, and the a parameter, depicting the position on green→magenta axis. Fortunately, the agreement between computed and observed blue→yellow axis (parameter b) is very precise in the case of studied anthraquinone dyes in methanol solution. Despite discussed shortcomings, color prediction from first principle quantum chemistry computations can lead to quite satisfactory results, expressed in terms of color space parameters.

  1. Progress in the prediction of pKa values in proteins

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

    Alexov, Emil; Mehler, Ernest L.; Baker, Nathan A.

    2011-12-15

    The pKa-cooperative aims to provide a forum for experimental and theoretical researchers interested in protein pKa values and protein electrostatics in general. The first round of the pKa -cooperative, which challenged computational labs to carry out blind predictions against pKas experimentally determined in the laboratory of Bertrand Garcia-Moreno, was completed and results discussed at the Telluride meeting (July 6-10, 2009). This paper serves as an introduction to the reports submitted by the blind prediction participants that will be published in a special issue of PROTEINS: Structure, Function and Bioinformatics. Here we briefly outline existing approaches for pKa calculations, emphasizing methodsmore » that were used by the participants in calculating the blind pKa values in the first round of the cooperative. We then point out some of the difficulties encountered by the participating groups in making their blind predictions, and finally try to provide some insights for future developments aimed at improving the accuracy of pKa calculations.« less

  2. Intelligence and homosexuality.

    PubMed

    Kanazawa, Satoshi

    2012-09-01

    The origin of preferences and values is an unresolved theoretical problem in behavioural sciences. The Savanna-IQ Interaction Hypothesis, derived from the Savanna Principle and a theory of the evolution of general intelligence, suggests that more intelligent individuals are more likely to acquire and espouse evolutionarily novel preferences and values than less intelligent individuals, but general intelligence has no effect on the acquisition and espousal of evolutionarily familiar preferences and values. Ethnographies of traditional societies suggest that exclusively homosexual behaviour was probably rare in the ancestral environment, so the Hypothesis would predict that more intelligent individuals are more likely to identify themselves as homosexual and engage in homosexual behaviour. Analyses of three large, nationally representative samples (two of which are prospectively longitudinal) from two different nations confirm the prediction.

  3. Prediction of drug transport processes using simple parameters and PLS statistics. The use of ACD/logP and ACD/ChemSketch descriptors.

    PubMed

    Osterberg, T; Norinder, U

    2001-01-01

    A method of modelling and predicting biopharmaceutical properties using simple theoretically computed molecular descriptors and multivariate statistics has been investigated for several data sets related to solubility, IAM chromatography, permeability across Caco-2 cell monolayers, human intestinal perfusion, brain-blood partitioning, and P-glycoprotein ATPase activity. The molecular descriptors (e.g. molar refractivity, molar volume, index of refraction, surface tension and density) and logP were computed with ACD/ChemSketch and ACD/logP, respectively. Good statistical models were derived that permit simple computational prediction of biopharmaceutical properties. All final models derived had R(2) values ranging from 0.73 to 0.95 and Q(2) values ranging from 0.69 to 0.86. The RMSEP values for the external test sets ranged from 0.24 to 0.85 (log scale).

  4. A simple model to predict the biodiesel blend density as simultaneous function of blend percent and temperature.

    PubMed

    Gaonkar, Narayan; Vaidya, R G

    2016-05-01

    A simple method to estimate the density of biodiesel blend as simultaneous function of temperature and volume percent of biodiesel is proposed. Employing the Kay's mixing rule, we developed a model and investigated theoretically the density of different vegetable oil biodiesel blends as a simultaneous function of temperature and volume percent of biodiesel. Key advantage of the proposed model is that it requires only a single set of density values of components of biodiesel blends at any two different temperatures. We notice that the density of blend linearly decreases with increase in temperature and increases with increase in volume percent of the biodiesel. The lower values of standard estimate of error (SEE = 0.0003-0.0022) and absolute average deviation (AAD = 0.03-0.15 %) obtained using the proposed model indicate the predictive capability. The predicted values found good agreement with the recent available experimental data.

  5. Theoretical and experimental research in aeroelastic stability of an advanced bearingless rotor for future helicopters

    NASA Technical Reports Server (NTRS)

    Wang, James M.

    1991-01-01

    The aeroelastic stability of a shaft-fixed bearingless rotor is analyzed in wind-tunnel tests for a wide range of operating conditions in order to determine whether such a system could be made aeroelastically stable without incorporating auxiliary dampers. The model rotor and blade properties are determined and used as an input to a bearingless-rotor analysis. Theoretical predictions are compared with experimental results in hover and forward flights. The analysis predicts the lag mode damping satisfactorily for collective pitch between 5 deg and 10 deg; however, the quasi-steady linear aerodynamic modeling overpredicts the damping values for higher collective pitch settings. It is noted that soft blade pitch links improve aeroelastic stability in hover and at low advance ratio.

  6. On Deviations between Observed and Theoretically Estimated Values on Additivity-Law Failures

    NASA Astrophysics Data System (ADS)

    Nayatani, Yoshinobu; Sobagaki, Hiroaki

    The authors have reported in the previous studies that the average observed results are about a half of the corresponding predictions on the experiments with large additivity-law failures. One of the reasons of the deviations is studied and clarified by using the original observed data on additivity-law failures in the Nakano experiment. The conclusion from the observations and their analyses clarified that it was essentially difficult to have a good agreement between the average observed results and the corresponding theoretical predictions in the experiments with large additivity-law failures. This is caused by a kind of unavoidable psychological pressure existing in subjects participated in the experiments. We should be satisfied with the agreement in trend between them.

  7. Effect of Bending Stiffness of the Electroactive Polymer Element on the Performance of a Hybrid Actuator System (HYBAS)

    NASA Technical Reports Server (NTRS)

    Xu, Tian-Bing; Su, Ji; Jiang, Xiaoning; Rehrig, Paul W.; Zhang, Shujun; Shrout, Thomas R.; Zhang, Qiming

    2006-01-01

    An electroactive polymer (EAP)-ceramic hybrid actuation system (HYBAS) was developed recently at NASA Langley Research Center. This paper focuses on the effect of the bending stiffness of the EAP component on the performance of a HYBAS, in which the actuation of the EAP element can match the theoretical prediction at various length/thickness ratios for a constant elastic modulus of the EAP component. The effects on the bending stiffness of the elastic modulus and length/thickness ratio of the EAP component were studied. A critical bending stiffness to keep the actuation of the EAP element suitable for a rigid beam theory-based modeling was found for electron irradiated P(VDF-TrFE) copolymer. For example, the agreement of experimental data and theoretical modeling for a HYBAS with the length/thickness ratio of EAP element at 375 times is demonstrated. However, the beam based theoretical modeling becomes invalid (i.e., the profile of the HYBAS movement does not follow the prediction of theoretical modeling) when the bending stiffness is lower than a critical value.

  8. Predicting Stability Constants for Uranyl Complexes Using Density Functional Theory

    DOE PAGES

    Vukovic, Sinisa; Hay, Benjamin P.; Bryantsev, Vyacheslav S.

    2015-04-02

    The ability to predict the equilibrium constants for the formation of 1:1 uranyl:ligand complexes (log K 1 values) provides the essential foundation for the rational design of ligands with enhanced uranyl affinity and selectivity. We also use density functional theory (B3LYP) and the IEFPCM continuum solvation model to compute aqueous stability constants for UO 2 2+ complexes with 18 donor ligands. Theoretical calculations permit reasonably good estimates of relative binding strengths, while the absolute log K 1 values are significantly overestimated. Accurate predictions of the absolute log K 1 values (root mean square deviation from experiment < 1.0 for logmore » K 1 values ranging from 0 to 16.8) can be obtained by fitting the experimental data for two groups of mono and divalent negative oxygen donor ligands. The utility of correlations is demonstrated for amidoxime and imide dioxime ligands, providing a useful means of screening for new ligands with strong chelate capability to uranyl.« less

  9. Consistent Pl Analysis of Aqueous Uranium-235 Critical Assemblies

    NASA Technical Reports Server (NTRS)

    Fieno, Daniel

    1961-01-01

    The lethargy-dependent equations of the consistent Pl approximation to the Boltzmann transport equation for slowing down neutrons have been used as the basis of an IBM 704 computer program. Some of the effects included are (1) linearly anisotropic center of mass elastic scattering, (2) heavy element inelastic scattering based on the evaporation model of the nucleus, and (3) optional variation of the buckling with lethargy. The microscopic cross-section data developed for this program covered 473 lethargy points from lethargy u = 0 (10 Mev) to u = 19.8 (0.025 ev). The value of the fission neutron age in water calculated here is 26.5 square centimeters; this value is to be compared with the recent experimental value given as 27.86 square centimeters. The Fourier transform of the slowing-down kernel for water to indium resonance energy calculated here compared well with the Fourier transform of the kernel for water as measured by Hill, Roberts, and Fitch. This method of calculation has been applied to uranyl fluoride - water solution critical assemblies. Theoretical results established for both unreflected and fully reflected critical assemblies have been compared with available experimental data. The theoretical buckling curve derived as a function of the hydrogen to uranium-235 atom concentration for an energy-independent extrapolation distance was successful in predicting the critical heights of various unreflected cylindrical assemblies. The critical dimensions of fully water-reflected cylindrical assemblies were reasonably well predicted using the theoretical buckling curve and reflector savings for equivalent spherical assemblies.

  10. A Teorell oscillator system with fine pore membranes.

    PubMed Central

    Langer, P; Page, K R; Wiedner, G

    1981-01-01

    A Teorell membrane oscillator system has been investigated theoretically and experimentally. Instead of the broad pore (e.g., glass sinter) membranes used by Teorell and other investigators, we used membranes of a hydrodynamic permeability lower by factor of 10(3)-10(5) and a fixed ion concentration higher by a factor of 10(2)-10(5). A system with such membranes was thought to be a more adequate analogue of excitable biological tissues (for which the Teorell oscillator had been presented as a model). Stationary state voltage-current curves were recorded, and flip-flops were only found in membranes whose hydrodynamic permeability was above a certain value. A theoretical description, agreeing closely with the experimental findings, is given in terms of the Nernst-Planck-Schlögl equations; flip-flops are predicted only if the hydrodynamic permeability is above the fixed ion concentration is below a critical value. These values depend on the hydrostatic pressure and on the ratio of the cation and anion diffusion coefficient in the membrane, and they are found to be far beyond (approximately 3 orders of magnitude) the data for membranes used by others in similar experiments. Although our theoretical analysis demonstrates that the Teorell mechanism is ineligible as a source of excitability in those biological systems for which sufficient data ate available to permit comparison, the membrane properties for which the theory predicts flip-flops are such that it cannot be excluded a priori. PMID:7284557

  11. Inflight Characterization of the Cassini Spacecraft Propellant Slosh and Structural Frequencies

    NASA Technical Reports Server (NTRS)

    Lee, Allan Y.; Stupik, Joan

    2015-01-01

    While there has been extensive theoretical and analytical research regarding the characterization of spacecraft propellant slosh and structural frequencies, there have been limited studies to compare the analytical predictions with measured flight data. This paper uses flight telemetry from the Cassini spacecraft to get estimates of high-g propellant slosh frequencies and the magnetometer boom frequency characteristics, and compares these values with those predicted by theoretical works. Most Cassini attitude control data are available at a telemetry frequency of 0.5 Hz. Moreover, liquid sloshing is attenuated by propellant management device and attitude controllers. Identification of slosh and structural frequency are made on a best-effort basis. This paper reviews the analytical approaches that were used to predict the Cassini propellant slosh frequencies. The predicted frequencies are then compared with those estimated using telemetry from selected Cassini burns where propellant sloshing was observed (such as the Saturn Orbit Insertion burn). Determination of the magnetometer boom structural frequency is also discussed.

  12. Hexaquark states as possible candidates for di-baryonic molecular states with Yukawa potential in a semi-relativistic scheme

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

    Patel, Smruti J., E-mail: fizix.smriti@gmail.com; Vinodkumar, P. C.

    2016-05-06

    We study the mass spectra of hexaquark states as di-hadronic molecules with Yukawa potential in a semi-relativistic scheme. We have solved numerically the relevant equation using mathematica notebook of Range-Kutta method including effective Yukawa like potential between two baryons to model the two-body interaction and have calculated their masses and binding energy. We have been able to assign the J{sup P} values for many of the exotic states according to their compositions. We have predicted some of the di-baryonic exotic states for which experimental as well as theoretical data are not available and we look forward to see the experimentalmore » support in favour of our predictions. So in the absence of such results our predictions can be used as guidelines for future experimental and theoretical analysis of exotic states.« less

  13. Discreteness-induced concentration inversion in mesoscopic chemical systems.

    PubMed

    Ramaswamy, Rajesh; González-Segredo, Nélido; Sbalzarini, Ivo F; Grima, Ramon

    2012-04-10

    Molecular discreteness is apparent in small-volume chemical systems, such as biological cells, leading to stochastic kinetics. Here we present a theoretical framework to understand the effects of discreteness on the steady state of a monostable chemical reaction network. We consider independent realizations of the same chemical system in compartments of different volumes. Rate equations ignore molecular discreteness and predict the same average steady-state concentrations in all compartments. However, our theory predicts that the average steady state of the system varies with volume: if a species is more abundant than another for large volumes, then the reverse occurs for volumes below a critical value, leading to a concentration inversion effect. The addition of extrinsic noise increases the size of the critical volume. We theoretically predict the critical volumes and verify, by exact stochastic simulations, that rate equations are qualitatively incorrect in sub-critical volumes.

  14. Determination of pKa values of new phenacyl-piperidine derivatives by potentiometric titration method in aqueous medium at room temperature (25±0.5oC).

    PubMed

    Zafar, Shaista; Akhtar, Shamim; Tariq, Talat; Mushtaq, Noushin; Akram, Arfa; Ahmed, Ahsaan; Arif, Muhammad; Naeem, Sabahat; Anwar, Sana

    2014-07-01

    Dissociation constant (pKa) of ten novel phenacyl derivatives of piperidine were determined by potentiometric titration method in aqueous medium at room temperature (25 ±0.5°C). The sample solutions were prepared in deionized water with ionic strength 0.01M and titrated with 0.1M NaOH solution. In addition, ΔG values were also calculated. Different prediction software programs were used to calculate pKa values too and compared to the experimentally observed pKa values. The experimental and theoretical values were found in close agreement. The results obtained in this research would help to predict the good absorption of the studied compounds and can be selected as lead molecules for the synthesis of CNS active agents because of their lipophilic nature especially compound VII.

  15. On the predictions of the 11B solid state NMR parameters

    NASA Astrophysics Data System (ADS)

    Czernek, Jiří; Brus, Jiří

    2016-07-01

    The set of boron containing compounds has been subject to the prediction of the 11B solid state NMR spectral parameters using DFT-GIPAW methods properly treating the solid phase effects. The quantification of the differences between measured and theoretical values has been presented, which is directly applicable in structural studies involving 11B nuclei. In particular, a simple scheme has been proposed, which is expected to provide for an estimate of the 11B chemical shift within ±2.0 ppm from the experimental value. The computer program, INFOR, enabling the visualization of concomitant Euler rotations related to the tensorial transformations has been presented.

  16. Investigation of a liquid-fed water resistojet plume

    NASA Technical Reports Server (NTRS)

    Manzella, D. H.; Carney, L. M.

    1989-01-01

    Measurements of mass flux and flow angle were taken throughout the forward flow region of the exhaust of a liquid-fed water resistojet using a quartz crystal microbalance (QCM). The resistojet operated at a mass flow rate of 0.1 g/s with a power input of 330 Watts. Measured values were compared to theoretical predictions obtained by employing a source flow approximation. Excellent agreement between predicted and measured mass flux values was attained; however, this agreement was highly dependent on knowledge of nozzle flow conditions. Measurements of the temperature at which the exhaust condensed on the QCM were obtained as a function of incident mass flux.

  17. Simultaneous spreading and evaporation: recent developments.

    PubMed

    Semenov, Sergey; Trybala, Anna; Rubio, Ramon G; Kovalchuk, Nina; Starov, Victor; Velarde, Manuel G

    2014-04-01

    The recent progress in theoretical and experimental studies of simultaneous spreading and evaporation of liquid droplets on solid substrates is discussed for pure liquids including nanodroplets, nanosuspensions of inorganic particles (nanofluids) and surfactant solutions. Evaporation of both complete wetting and partial wetting liquids into a nonsaturated vapour atmosphere are considered. However, the main attention is paid to the case of partial wetting when the hysteresis of static contact angle takes place. In the case of complete wetting the spreading/evaporation process proceeds in two stages. A theory was suggested for this case and a good agreement with available experimental data was achieved. In the case of partial wetting the spreading/evaporation of a sessile droplet of pure liquid goes through four subsequent stages: (i) the initial stage, spreading, is relatively short (1-2 min) and therefore evaporation can be neglected during this stage; during the initial stage the contact angle reaches the value of advancing contact angle and the radius of the droplet base reaches its maximum value, (ii) the first stage of evaporation is characterised by the constant value of the radius of the droplet base; the value of the contact angle during the first stage decreases from static advancing to static receding contact angle; (iii) during the second stage of evaporation the contact angle remains constant and equal to its receding value, while the radius of the droplet base decreases; and (iv) at the third stage of evaporation both the contact angle and the radius of the droplet base decrease until the drop completely disappears. It has been shown theoretically and confirmed experimentally that during the first and second stages of evaporation the volume of droplet to power 2/3 decreases linearly with time. The universal dependence of the contact angle during the first stage and of the radius of the droplet base during the second stage on the reduced time has been derived theoretically and confirmed experimentally. The theory developed for pure liquids is applicable also to nanofluids, where a good agreement with the available experimental data has been found. However, in the case of evaporation of surfactant solutions the process deviates from the theoretical predictions for pure liquids at concentration below critical wetting concentration and is in agreement with the theoretical predictions at concentrations above it. Crown Copyright © 2013. All rights reserved.

  18. An angle-by-angle approach to predicting broadband high-frequency sound fields in rectangular enclosures with experimental comparison.

    PubMed

    Franzoni, Linda P; Elliott, Christopher M

    2003-10-01

    Experiments were performed on an elongated rectangular acoustic enclosure with different levels of absorptive material placed on side walls and an end wall. The acoustic source was a broadband high-frequency sound from a loudspeaker flush-mounted to an end wall of the enclosure. Measurements of sound-pressure levels were averaged in cross sections of the enclosure and then compared to theoretical results. Discrepancies between the experimental results and theoretical predictions that treated all incidence angles as equally probable led to the development of an angle-by-angle approach. The new approach agrees well with the experimentally obtained values. In addition, treating the absorptive material as bulk reacting rather than point reacting was found to significantly change the theoretical value for the absorption coefficient and to improve agreement with experiment. The new theory refines an earlier theory based on power conservation and locally diffuse assumptions. Furthermore, the new theory includes both the angle of incidence effects on the resistive and reactive properties of the absorptive material, and the effects of angle filtering, i.e., that reflecting waves associated with shallow angles become relatively stronger than those associated with steep angles as a function of distance from the source.

  19. Spectral and structural studies of the anti-cancer drug Flutamide by density functional theoretical method

    NASA Astrophysics Data System (ADS)

    Mariappan, G.; Sundaraganesan, N.

    2014-01-01

    A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resistant. The molecular geometry, vibrational spectra, electronic and NMR spectral interpretation of Flutamide have been studied with the aid of density functional theory method (DFT). The vibrational assignments of the normal modes were performed on the basis of the PED calculations using the VEDA 4 program. Comparison of computational results with X-ray diffraction results of Flutamide allowed the evaluation of structure predictions and confirmed B3LYP/6-31G(d,p) as accurate for structure determination. Application of scaling factors for IR and Raman frequency predictions showed good agreement with experimental values. This is supported the assignment of the major contributors of the vibration modes of the title compound. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. NMR chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The comparison of measured FTIR, FT-Raman, and UV-Visible data to calculated values allowed assignment of major spectral features of the title molecule. Besides, Frontier molecular orbital analyze was also investigated using theoretical calculations.

  20. Signal-averaged P wave in patients with paroxysmal atrial fibrillation.

    PubMed

    Rosenheck, S

    1997-10-01

    The theoretical and experimental rational of atrial signal-averaged ECG in patients with AF is delay in the intra-atrial and interatrial conduction. Similar to the ventricular signal-averaged ECG, the atrial signal-averaged ECG is an averaging of a high number of consecutive P waves that match the template created earlier P wave triggering is preferred over QRS triggering because of more accurate aligning. However, the small amplitude of the atrial ECG and its gradual increase from the isoelectric line may create difficulties in defining the start point if P wave triggering is used. Studies using P wave triggering and those using QRS triggering demonstrate a prolonged P wave duration in patients with paroxysmal AF. The negative predictive value of this test is relatively high at 60%-80%. The positive predictive value of atrial signal-averaged ECGs in predicting the risk of AF is considerably lower than the negative predictive value. All the data accumulated prospectively on the predictive value of P wave signal-averaging was determined only in patients undergoing coronary bypass surgery or following MI; its value in other patients with paroxysmal AF is still not determined. The clinical role of frequency-domain analysis (alone or added to time-domain analysis) remains undefined. Because of this limited knowledge on the predictive value of P wave signal-averaging, it is still not clinical medicine, and further research is needed before atrial signal-averaged ECG will be part of clinical testing.

  1. Testing Einstein's gravity and dark energy with growth of matter perturbations: Indications for new physics?

    NASA Astrophysics Data System (ADS)

    Basilakos, Spyros; Nesseris, Savvas

    2016-12-01

    The growth index of matter fluctuations is computed for ten distinct accelerating cosmological models and confronted by the latest growth-rate data via a two-step process. First, we implement a joint statistical analysis in order to place constraints on the free parameters of all models using solely background data. Second, using the observed growth rate of clustering from various galaxy surveys we test the performance of the current cosmological models at the perturbation level while either marginalizing over σ8 or having it as a free parameter. As a result, we find that at a statistical level, i.e., after considering the best-fit χ2 or the value of the Akaike information criterion, most models are in very good agreement with the growth-rate data and are practically indistinguishable from Λ CDM . However, when we also consider the internal consistency of the models by comparing the theoretically predicted values of (γ0,γ1), i.e., the value of the growth index γ (z ) and its derivative today, with the best-fit ones, we find that the predictions of three out of ten dark energy models are in mild tension with the best-fit ones when σ8 is marginalized over. When σ8 is free we find that most models are not only in mild tension, but also predict low values for σ8. This could be attributed to either a systematic problem with the growth-rate data or the emergence of new physics at low redshifts, with the latter possibly being related to the well-known issue of the lack of power at small scales. Finally, by utilizing mock data based on an large synoptic survey telescope-like survey we show that with future surveys and by using the growth index parametrization, it will be possible to resolve the issue of the low σ8 but also the tension between the fitted and theoretically predicted values of (γ0,γ1).

  2. Heterozygote Advantage in a Finite Population: Black Color in Wolves.

    PubMed

    Hedrick, Philip W; Stahler, Daniel R; Dekker, Dick

    2014-01-01

    There is a striking color polymorphism for wolves in the Yellowstone National Park where approximately half the wolves are black. The genetic basis for this polymorphism is known, and fitnesses of the genotypes are estimated. These estimates suggest that there is strong heterozygote advantage but substantial asymmetry in the fitness differences of the 2 homozygotes. Theoretically, such fitnesses in a finite population are thought to reduce genetic variation at least as fast as if there were no selection at all. Because the color polymorphism has remained at about the same frequency for 17 years, about 4 generations, we investigated whether this was consistent with the theoretical predictions. Counter to this general expectation of loss, given the initial frequency of black wolves, the theoretical expectation in this case was found to be that the frequency would only decline slowly over time. For example, if the effective population size is 20, then the expected black allele frequency after 4 generations would be 0.191, somewhat less than the observed value of 0.237. However, nearly 30% of the time the expected frequency is 0.25 or greater, consistent with the contemporary observed frequency. In other words and in contrast to general theoretical predictions, because of the short period of time in evolutionary terms and the relatively weak selection at low frequencies, the observed variation and the predicted theoretical variation are not inconsistent. © The American Genetic Association 2014. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  3. Predicting phenolic acid absorption in Caco-2 cells: a theoretical permeability model and mechanistic study.

    PubMed

    Farrell, Tracy L; Poquet, Laure; Dew, Tristan P; Barber, Stuart; Williamson, Gary

    2012-02-01

    There is a considerable need to rationalize the membrane permeability and mechanism of transport for potential nutraceuticals. The aim of this investigation was to develop a theoretical permeability equation, based on a reported descriptive absorption model, enabling calculation of the transcellular component of absorption across Caco-2 monolayers. Published data for Caco-2 permeability of 30 drugs transported by the transcellular route were correlated with the descriptors 1-octanol/water distribution coefficient (log D, pH 7.4) and size, based on molecular mass. Nonlinear regression analysis was used to derive a set of model parameters a', β', and b' with an integrated molecular mass function. The new theoretical transcellular permeability (TTP) model obtained a good fit of the published data (R² = 0.93) and predicted reasonably well (R² = 0.86) the experimental apparent permeability coefficient (P(app)) for nine non-training set compounds reportedly transported by the transcellular route. For the first time, the TTP model was used to predict the absorption characteristics of six phenolic acids, and this original investigation was supported by in vitro Caco-2 cell mechanistic studies, which suggested that deviation of the P(app) value from the predicted transcellular permeability (P(app)(trans)) may be attributed to involvement of active uptake, efflux transporters, or paracellular flux.

  4. Theoretical study for aerial image intensity in resist in high numerical aperture projection optics and experimental verification with one-dimensional patterns

    NASA Astrophysics Data System (ADS)

    Shibuya, Masato; Takada, Akira; Nakashima, Toshiharu

    2016-04-01

    In optical lithography, high-performance exposure tools are indispensable to obtain not only fine patterns but also preciseness in pattern width. Since an accurate theoretical method is necessary to predict these values, some pioneer and valuable studies have been proposed. However, there might be some ambiguity or lack of consensus regarding the treatment of diffraction by object, incoming inclination factor onto image plane in scalar imaging theory, and paradoxical phenomenon of the inclined entrance plane wave onto image in vector imaging theory. We have reconsidered imaging theory in detail and also phenomenologically resolved the paradox. By comparing theoretical aerial image intensity with experimental pattern width for one-dimensional pattern, we have validated our theoretical consideration.

  5. Wet-chemical fabrication of a single leakage-channel grating coupler

    NASA Astrophysics Data System (ADS)

    Weisenbach, Lori; Zelinski, Brian J. J.; Roncone, Ronald L.; Burke, James J.

    1995-04-01

    We demonstrate the fabrication of a unique optical device, the single leakage-channel grating coupler, using sol-gel techniques. Design specifications are outlined to establish the material criteria for the sol-gel compositions. Material choice and preparation are described. We evaluate the characteristics and performance of the single leakage-channel grating coupler by comparing the predicted and the measured branching ratios. The branching ratio of the solution-derived device is within 3% of the theoretically predicted value.

  6. An attempt for modeling the atmospheric transport of 3H around Kakrapar Atomic Power Station.

    PubMed

    Patra, A K; Nankar, D P; Joshi, C P; Venkataraman, S; Sundar, D; Hegde, A G

    2008-01-01

    Prediction of downwind tritium air concentrations in the environment around Kakrapar Atomic Power Station (KAPS) was studied on the basis of Gaussian plume dispersion model. The tritium air concentration by field measurement [measured tritium air concentrations in the areas adjacent to KAPS] were compared with the theoretically calculated values (predicted) to validate the model. This approach will be useful in evaluating environmental radiological impacts due to pressurised heavy water reactors.

  7. The Dopamine Prediction Error: Contributions to Associative Models of Reward Learning

    PubMed Central

    Nasser, Helen M.; Calu, Donna J.; Schoenbaum, Geoffrey; Sharpe, Melissa J.

    2017-01-01

    Phasic activity of midbrain dopamine neurons is currently thought to encapsulate the prediction-error signal described in Sutton and Barto’s (1981) model-free reinforcement learning algorithm. This phasic signal is thought to contain information about the quantitative value of reward, which transfers to the reward-predictive cue after learning. This is argued to endow the reward-predictive cue with the value inherent in the reward, motivating behavior toward cues signaling the presence of reward. Yet theoretical and empirical research has implicated prediction-error signaling in learning that extends far beyond a transfer of quantitative value to a reward-predictive cue. Here, we review the research which demonstrates the complexity of how dopaminergic prediction errors facilitate learning. After briefly discussing the literature demonstrating that phasic dopaminergic signals can act in the manner described by Sutton and Barto (1981), we consider how these signals may also influence attentional processing across multiple attentional systems in distinct brain circuits. Then, we discuss how prediction errors encode and promote the development of context-specific associations between cues and rewards. Finally, we consider recent evidence that shows dopaminergic activity contains information about causal relationships between cues and rewards that reflect information garnered from rich associative models of the world that can be adapted in the absence of direct experience. In discussing this research we hope to support the expansion of how dopaminergic prediction errors are thought to contribute to the learning process beyond the traditional concept of transferring quantitative value. PMID:28275359

  8. The structural, electronic and optical properties of CuGa (SexS1-x)2 compounds from first-principle calculations

    NASA Astrophysics Data System (ADS)

    Shen, Ke-Sheng; Jiao, Zhao-Yong; Zhang, Xian-Zhou; Huang, Xiao-Fen

    2013-11-01

    The structural, electronic and optical properties of the CuGa (Se x S1- x )2 alloy system have been performed systematic within generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) implemented in the Cambridge serial total energy package (CASTEP) code. We calculate the lattice parameters and axial ratio, which agree with the experimental values quite well. The anion position parameters u are also predicted using the model of Abrahams and Bernstein and the results seem to be trustworthy as compared to the experimental and theoretical values. The total and part density of states are discussed which follow the common rule of the conventional semiconductors. The static dielectric tenser and refractive index are summarized compared with available experimental and theoretical values. Also the spectra of the dielectric functions, refractive index, reflectance, absorption coefficient and real parts of photoconductivity are discussed in details.

  9. Analysis of the 148Gd and 154Dy Content in Proton-Irradiated Lead Targets.

    PubMed

    Talip, Z; Pfister, S; Dressler, R; David, J C; Vögele, A; Vontobel, P; Michel, R; Schumann, D

    2017-06-20

    This work presents the determination of the 148 Gd and 154 Dy content in Pb targets irradiated by 220-2600 MeV protons. It includes the chemical separation of lanthanides, followed by the preparation of proper samples, by molecular plating technique, for α-spectrometry measurements. The experimental cross section results were compared with theoretical predictions, calculated with the INCL++-ABLA07 code. The comparisons showed a satisfactory agreement for 148 Gd (less than within a factor two), while measured 154 Dy cross sections are higher than the theoretical values.

  10. [Research progress on the clinical value of Ki-67 in breast cancer and its cut-off definition].

    PubMed

    Chen, Qing; Wu, Kejin

    2015-08-01

    Ki-67 has an important application value in clinical practice. However, it is still a little tough in clinical application because of the debate on the cut-off definition of Ki-67 index. This review summarizes most studies on the prognostic and predictive value of Ki-67, analyzes the reasons for the discrepancies among the studies cited, and presents the necessity and clinical significance of scientifically defining the cut-off of Ki-67 index, providing a theoretical basis for Ki-67 in clinical application.

  11. Modeling NAPL dissolution from pendular rings in idealized porous media

    NASA Astrophysics Data System (ADS)

    Huang, Junqi; Christ, John A.; Goltz, Mark N.; Demond, Avery H.

    2015-10-01

    The dissolution rate of nonaqueous phase liquid (NAPL) often governs the remediation time frame at subsurface hazardous waste sites. Most formulations for estimating this rate are empirical and assume that the NAPL is the nonwetting fluid. However, field evidence suggests that some waste sites might be organic wet. Thus, formulations that assume the NAPL is nonwetting may be inappropriate for estimating the rates of NAPL dissolution. An exact solution to the Young-Laplace equation, assuming NAPL resides as pendular rings around the contact points of porous media idealized as spherical particles in a hexagonal close packing arrangement, is presented in this work to provide a theoretical prediction for NAPL-water interfacial area. This analytic expression for interfacial area is then coupled with an exact solution to the advection-diffusion equation in a capillary tube assuming Hagen-Poiseuille flow to provide a theoretical means of calculating the mass transfer rate coefficient for dissolution at the NAPL-water interface in an organic-wet system. A comparison of the predictions from this theoretical model with predictions from empirically derived formulations from the literature for water-wet systems showed a consistent range of values for the mass transfer rate coefficient, despite the significant differences in model foundations (water wetting versus NAPL wetting, theoretical versus empirical). This finding implies that, under these system conditions, the important parameter is interfacial area, with a lesser role played by NAPL configuration.

  12. Do online gossipers promote brands?

    PubMed

    Okazaki, Shintaro; Rubio, Natalia; Campo, Sara

    2013-02-01

    Online gossip has been recognized as small talk on social networking sites (SNSs) that influences consumer behavior, but little attention has been paid to its role. This study makes three theoretical predictions: (a) propensity to gossip online leads to greater information value, entertainment value, and friendship value; (b) upon exposure to a high-involvement product, online gossipers are more willing to spread such information through electronic word-of-mouth (eWOM) in search of prestige or fame as a knowledge expert; and (c) this tendency will be more pronounced when they are connected with strong ties (rather than weak ties) and belong to a large network (rather than a small network). An experimental survey was conducted with a scenario method. In total, 818 general consumers participated in the survey. A multivariate analysis of variance (ANOVA) provides empirical support for prediction (1). With regard to predictions (2) and (3), a series of three-way and two-way between-subjective ANOVAs were performed. When a high-involvement product is promoted, gossipers, rather than nongossipers, are more willing to participate in eWOM on an SNS. Furthermore, a significant interaction effect indicates that online gossipers' willingness to particiapte in eWOM would be more pronounced if they belonged to a large network rather than a small network. However, when a low-involvement product is promoted, no interaction effect is found between online gossip and network size. In closing, theoretical and managerial implications are discussed, while important limitations are recognized.

  13. Do Online Gossipers Promote Brands?

    PubMed Central

    Rubio, Natalia; Campo, Sara

    2013-01-01

    Abstract Online gossip has been recognized as small talk on social networking sites (SNSs) that influences consumer behavior, but little attention has been paid to its role. This study makes three theoretical predictions: (a) propensity to gossip online leads to greater information value, entertainment value, and friendship value; (b) upon exposure to a high-involvement product, online gossipers are more willing to spread such information through electronic word-of-mouth (eWOM) in search of prestige or fame as a knowledge expert; and (c) this tendency will be more pronounced when they are connected with strong ties (rather than weak ties) and belong to a large network (rather than a small network). An experimental survey was conducted with a scenario method. In total, 818 general consumers participated in the survey. A multivariate analysis of variance (ANOVA) provides empirical support for prediction (1). With regard to predictions (2) and (3), a series of three-way and two-way between-subjective ANOVAs were performed. When a high-involvement product is promoted, gossipers, rather than nongossipers, are more willing to participate in eWOM on an SNS. Furthermore, a significant interaction effect indicates that online gossipers' willingness to particiapte in eWOM would be more pronounced if they belonged to a large network rather than a small network. However, when a low-involvement product is promoted, no interaction effect is found between online gossip and network size. In closing, theoretical and managerial implications are discussed, while important limitations are recognized. PMID:23276259

  14. Irreversibility inversions in two-dimensional turbulence

    NASA Astrophysics Data System (ADS)

    Bragg, Andrew D.; De Lillo, Filippo; Boffetta, Guido

    2018-02-01

    In this paper, we consider a recent theoretical prediction [Bragg et al., Phys. Fluids 28, 013305 (2016), 10.1063/1.4939694] that for inertial particles in two-dimensional (2D) turbulence, the nature of the irreversibility of the particle-pair dispersion inverts when the particle inertia exceeds a certain value. In particular, when the particle Stokes number, St , is below a certain value, the forward-in-time (FIT) dispersion should be faster than the backward-in-time (BIT) dispersion, but for St above this value, this should invert so that BIT becomes faster than FIT dispersion. This nontrivial behavior arises because of the competition between two physically distinct irreversibility mechanisms that operate in different regimes of St . In three-dimensional (3D) turbulence, both mechanisms act to produce faster BIT than FIT dispersion, but in 2D turbulence, the two mechanisms have opposite effects because of the flux of energy from the small to the large scales. We supplement the qualitative argument given by Bragg et al. [Phys. Fluids 28, 013305 (2016), 10.1063/1.4939694] by deriving quantitative predictions of this effect in the short time limit. We confirm the theoretical predictions using results of inertial particle dispersion in a direct numerical simulation of 2D turbulence. A more general finding of this analysis is that in turbulent flows with an inverse energy flux, inertial particles may yet exhibit a net downscale flux of kinetic energy because of their nonlocal-in-time dynamics.

  15. Prediction of Phase Separation of Immiscible Ga-Tl Alloys

    NASA Astrophysics Data System (ADS)

    Kim, Yunkyum; Kim, Han Gyeol; Kang, Youn-Bae; Kaptay, George; Lee, Joonho

    2017-06-01

    Phase separation temperature of Ga-Tl liquid alloys was investigated using the constrained drop method. With this method, density and surface tension were investigated together. Despite strong repulsive interactions, molar volume showed ideal mixing behavior, whereas surface tension of the alloy was close to that of pure Tl due to preferential adsorption of Tl. Phase separation temperatures and surface tension values obtained with this method were close to the theoretically calculated values using three different thermodynamic models.

  16. Prediction of mechanical properties of composites of HDPE/HA/EAA.

    PubMed

    Albano, C; Perera, R; Cataño, L; Karam, A; González, G

    2011-04-01

    In this investigation, the behavior of the mechanical properties of composites of high-density polyethylene/hydroxyapatite (HDPE/HA) with and without ethylene-acrylic acid copolymer (EAA) as possible compatibilizer, was studied. Different mathematical models were used to predict their Young's modulus, tensile strength and elongation at break. A comparison with the experimental results shows that the theoretical models of Guth and Kerner modified can be used to predict the Young's modulus. On the other hand, the values obtained by the Verbeek model do not show a good agreement with the experimental data, since different factors that influence the mechanical properties are considered in this model such as: aspect ratio of the reinforcement, interfacial adhesion, porosity and binder content. TEM analysis confirms the discrepancies obtained between the experimental Young's modulus values and those predicted by the Verbeek model. The values of "P", "a" and "σ(A)" suggest that an interaction among the carboxylic groups of the copolymer and the hydroxyl groups of hydroxyapatite might be present. In composites with 20 and 30 wt% of filler, this interaction does not improve the Young's modulus values, since the deviations of the Verbeek model are significant. Copyright © 2010 Elsevier Ltd. All rights reserved.

  17. Predictors of Prosocial Behavior among Chinese High School Students in Hong Kong

    PubMed Central

    Siu, Andrew M. H.; Shek, Daniel T. L.; Lai, Frank H. Y.

    2012-01-01

    This study examined the correlates and predictors of prosocial behavior among Chinese adolescents in Hong Kong. A sample of 518 high school students responded to a questionnaire containing measures of antisocial and prosocial behavior, prosocial norms, pragmatic values, moral reasoning, and empathy. Preliminary analyses showed that there were gender differences in some of the measures. While correlation analyses showed that parental education, prosocial norms, pragmatic values, moral reasoning, and empathy were related to prosocial behavior, regression analyses showed that prosocial norms, pragmatic values, and empathy dimensions (personal distress and empathy) were key predictors of it. The findings are largely consistent with theoretical predictions and previous research findings, other than the negative relationship between personal distress and prosocial behavior. The study also underscores the importance of values and norms in predicting prosocial behavior, which has been largely neglected in previous studies. PMID:22919326

  18. The Meaningful Activity Participation Assessment: A Measure of Engagement in Personally Valued Activities

    ERIC Educational Resources Information Center

    Eakman, Aaron M.; Carlson, Mike E.; Clark, Florence A.

    2010-01-01

    The Meaningful Activity Participation Assessment (MAPA), a recently developed 28-item tool designed to measure the meaningfulness of activity, was tested in a sample of 154 older adults. The MAPA evidenced a sufficient level of internal consistency and test-retest reliability and correlated as theoretically predicted with the Life Satisfaction…

  19. Laminar Flow Breakdown due to Particle Interactions

    DTIC Science & Technology

    2012-08-01

    theoretically predicted value of 200x106 in a heated pipe flow experiment – a fact which they attributed to naturally occurring particulates contained in the...the pipe wall, y, to boundary layer thickness, δ, reproduced from Hall [10...12 Figure 5 Estimated critical particle conditions on a heated laminar flow control body at three heating

  20. Frequency regularities of acoustic modes and multi-colour mode identification in rapidly rotating stars

    NASA Astrophysics Data System (ADS)

    Reese, D. R.; Lignières, F.; Ballot, J.; Dupret, M.-A.; Barban, C.; van't Veer-Menneret, C.; MacGregor, K. B.

    2017-05-01

    Context. Mode identification has remained a major obstacle in the interpretation of pulsation spectra in rapidly rotating stars. This has motivated recent work on calculating realistic multi-colour mode visibilities in this type of star. Aims: We would like to test mode identification methods and seismic diagnostics in rapidly rotating stars, using oscillation spectra that are based on these new theoretical predictions. Methods: We investigate the auto-correlation function and Fourier transform of theoretically calculated frequency spectra, in which modes are selected according to their visibilities. Given that intrinsic mode amplitudes are determined by non-linear saturation and cannot currently be theoretically predicted, we experimented with various ad-hoc prescriptions for setting the mode amplitudes, including using random values. Furthermore, we analyse the ratios between mode amplitudes observed in different photometric bands to see up to what extent they can identify modes. Results: When non-random intrinsic mode amplitudes are used, our results show that it is possible to extract a mean value for the large frequency separation or half its value and, sometimes, twice the rotation rate, from the auto-correlation of the frequency spectra. Furthermore, the Fourier transforms are mostly sensitive to the large frequency separation or half its value. The combination of the two methods may therefore measure and distinguish the two types of separations. When the intrinsic mode amplitudes include random factors, which seems more representative of real stars, the results are far less favourable. It is only when the large separation or half its value coincides with twice the rotation rate, that it might be possible to detect the signature of a frequency regularity. We also find that amplitude ratios are a good way of grouping together modes with similar characteristics. By analysing the frequencies of these groups, it is possible to constrain mode identification, as well as determine the large frequency separation and the rotation rate.

  1. Theoretical relationship between elastic wave velocity and electrical resistivity

    NASA Astrophysics Data System (ADS)

    Lee, Jong-Sub; Yoon, Hyung-Koo

    2015-05-01

    Elastic wave velocity and electrical resistivity have been commonly applied to estimate stratum structures and obtain subsurface soil design parameters. Both elastic wave velocity and electrical resistivity are related to the void ratio; the objective of this study is therefore to suggest a theoretical relationship between the two physical parameters. Gassmann theory and Archie's equation are applied to propose a new theoretical equation, which relates the compressional wave velocity to shear wave velocity and electrical resistivity. The piezo disk element (PDE) and bender element (BE) are used to measure the compressional and shear wave velocities, respectively. In addition, the electrical resistivity is obtained by using the electrical resistivity probe (ERP). The elastic wave velocity and electrical resistivity are recorded in several types of soils including sand, silty sand, silty clay, silt, and clay-sand mixture. The appropriate input parameters are determined based on the error norm in order to increase the reliability of the proposed relationship. The predicted compressional wave velocities from the shear wave velocity and electrical resistivity are similar to the measured compressional velocities. This study demonstrates that the new theoretical relationship may be effectively used to predict the unknown geophysical property from the measured values.

  2. Ratios of W and Z cross sections at large boson $$p_T$$ as a constraint on PDFs and background to new physics

    DOE PAGES

    Malik, Sarah Alam; Watt, Graeme

    2014-02-05

    We motivate a measurement of various ratios of W and Z cross sections at the Large Hadron Collider (LHC) at large values of the boson transverse momentum (p T ≳ M W,Z ). We study the dependence of predictions for these cross-section ratios on the multiplicity of associated jets, the boson p T and the LHC centre-of-mass energy. We present the flavour decomposition of the initial-state partons and an evaluation of the theoretical uncertainties. We also show that the W + /W - ratio is sensitive to the up-quark to down-quark ratio of parton distribution functions (PDFs), while other theoreticalmore » uncertainties are negligible, meaning that a precise measurement of the W + /W - ratio at large boson p T values could constrain the PDFs at larger momentum fractions x than the usual inclusive W charge asymmetry. The W ± /Z ratio is insensitive to PDFs and most other theoretical uncertainties, other than possibly electroweak corrections, and a precise measurement will therefore be useful in validating theoretical predictions needed in data-driven methods, such as using W (→ ℓν) + jets events to estimate the Z(→ νν¯) + jets background in searches for new physics at the LHC. Furthermore, the differential W and Z cross sections themselves, dσ/dp T , have the potential to constrain the gluon distribution, provided that theoretical uncertainties from higher-order QCD and electroweak corrections are brought under control, such as by inclusion of anticipated next-to-next-to-leading order QCD corrections.« less

  3. Spectral and structural studies of the anti-cancer drug Flutamide by density functional theoretical method.

    PubMed

    Mariappan, G; Sundaraganesan, N

    2014-01-03

    A comprehensive screening of the more recent DFT theoretical approach to structural analysis is presented in this section of theoretical structural analysis. The chemical name of 2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-propanamide is usually called as Flutamide (In the present study it is abbreviated as FLT) and is an important and efficacious drug in the treatment of anti-cancer resistant. The molecular geometry, vibrational spectra, electronic and NMR spectral interpretation of Flutamide have been studied with the aid of density functional theory method (DFT). The vibrational assignments of the normal modes were performed on the basis of the PED calculations using the VEDA 4 program. Comparison of computational results with X-ray diffraction results of Flutamide allowed the evaluation of structure predictions and confirmed B3LYP/6-31G(d,p) as accurate for structure determination. Application of scaling factors for IR and Raman frequency predictions showed good agreement with experimental values. This is supported the assignment of the major contributors of the vibration modes of the title compound. Stability of the molecule arising from hyperconjugative interactions leading to its bioactivity, charge delocalization have been analyzed using natural bond orbital (NBO) analysis. NMR chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The comparison of measured FTIR, FT-Raman, and UV-Visible data to calculated values allowed assignment of major spectral features of the title molecule. Besides, Frontier molecular orbital analyze was also investigated using theoretical calculations. Copyright © 2013 Elsevier B.V. All rights reserved.

  4. The interaction of radio frequency electromagnetic fields with atmospheric water droplets and applications to aircraft ice prevention. Thesis

    NASA Technical Reports Server (NTRS)

    Hansman, R. J., Jr.

    1982-01-01

    The feasibility of computerized simulation of the physics of advanced microwave anti-icing systems, which preheat impinging supercooled water droplets prior to impact, was investigated. Theoretical and experimental work performed to create a physically realistic simulation is described. The behavior of the absorption cross section for melting ice particles was measured by a resonant cavity technique and found to agree with theoretical predictions. Values of the dielectric parameters of supercooled water were measured by a similar technique at lambda = 2.82 cm down to -17 C. The hydrodynamic behavior of accelerated water droplets was studied photograhically in a wind tunnel. Droplets were found to initially deform as oblate spheroids and to eventually become unstable and break up in Bessel function modes for large values of acceleration or droplet size. This confirms the theory as to the maximum stable droplet size in the atmosphere. A computer code which predicts droplet trajectories in an arbitrary flow field was written and confirmed experimentally. The results were consolidated into a simulation to study the heating by electromagnetic fields of droplets impinging onto an object such as an airfoil. It was determined that there is sufficient time to heat droplets prior to impact for typical parameter values. Design curves for such a system are presented.

  5. Comparison of four staging systems of lymph node metastasis in gastric cancer.

    PubMed

    Zhang, Ming; Zhu, Guanyu; Ma, Yan; Xue, Yingwei

    2009-11-01

    The classification of lymph node metastasis in patients with gastric cancer is still controversial. Our aim was to evaluate the relative merits of four staging systems of lymph node metastasis. In our study, the nodal status was classified according to the 5th edition of the tumor node metastasis (TNM) system, the Japanese Classification of Gastric Carcinoma (JCGC), the ratio of metastatic lymph nodes, and the size of the largest metastatic lymph node. Each staging system was scored as good (+2), fair (+1), or poor (0) with respect to the theoretical value (extent of the anatomical lymphatic tumor spread), convenience (simplicity), surgical applicability (extent of lymph node dissection), and prognostic value (ability to predict survival rate). In the multivariate analysis including the four staging systems and other potential prognostic factors, stepwise Cox regression revealed that the ratio of metastatic lymph nodes was the most independent prognostic factor. The TNM, ratio, and size systems were convenient because they had no consideration for the location of the tumor and lymph node. Although the JCGC system had advantages in theoretical value and surgical application, it was most optional due to the complexity of the system. Although all different staging systems are comparable, the metastatic lymph node ratio system is convenient, reproducible, and has the highest ability to predict survival.

  6. Coupled rotor/airframe vibration analysis

    NASA Technical Reports Server (NTRS)

    Sopher, R.; Studwell, R. E.; Cassarino, S.; Kottapalli, S. B. R.

    1982-01-01

    A coupled rotor/airframe vibration analysis developed as a design tool for predicting helicopter vibrations and a research tool to quantify the effects of structural properties, aerodynamic interactions, and vibration reduction devices on vehicle vibration levels is described. The analysis consists of a base program utilizing an impedance matching technique to represent the coupled rotor/airframe dynamics of the system supported by inputs from several external programs supplying sophisticated rotor and airframe aerodynamic and structural dynamic representation. The theoretical background, computer program capabilities and limited correlation results are presented in this report. Correlation results using scale model wind tunnel results show that the analysis can adequately predict trends of vibration variations with airspeed and higher harmonic control effects. Predictions of absolute values of vibration levels were found to be very sensitive to modal characteristics and results were not representative of measured values.

  7. Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species.

    PubMed

    Klippenstein, Stephen J; Harding, Lawrence B; Ruscic, Branko

    2017-09-07

    The fidelity of combustion simulations is strongly dependent on the accuracy of the underlying thermochemical properties for the core combustion species that arise as intermediates and products in the chemical conversion of most fuels. High level theoretical evaluations are coupled with a wide-ranging implementation of the Active Thermochemical Tables (ATcT) approach to obtain well-validated high fidelity predictions for the 0 K heat of formation for a large set of core combustion species. In particular, high level ab initio electronic structure based predictions are obtained for a set of 348 C, N, O, and H containing species, which corresponds to essentially all core combustion species with 34 or fewer electrons. The theoretical analyses incorporate various high level corrections to base CCSD(T)/cc-pVnZ analyses (n = T or Q) using H 2 , CH 4 , H 2 O, and NH 3 as references. Corrections for the complete-basis-set limit, higher-order excitations, anharmonic zero-point energy, core-valence, relativistic, and diagonal Born-Oppenheimer effects are ordered in decreasing importance. Independent ATcT values are presented for a subset of 150 species. The accuracy of the theoretical predictions is explored through (i) examination of the magnitude of the various corrections, (ii) comparisons with other high level calculations, and (iii) through comparison with the ATcT values. The estimated 2σ uncertainties of the three methods devised here, ANL0, ANL0-F12, and ANL1, are in the range of ±1.0-1.5 kJ/mol for single-reference and moderately multireference species, for which the calculated higher order excitations are 5 kJ/mol or less. In addition to providing valuable references for combustion simulations, the subsequent inclusion of the current theoretical results into the ATcT thermochemical network is expected to significantly improve the thermochemical knowledge base for less-well studied species.

  8. Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

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

    Klippenstein, Stephen J.; Harding, Lawrence B.; Ruscic, Branko

    Here, the fidelity of combustion simulations is strongly dependent on the accuracy of the underlying thermochemical properties for the core combustion species that arise as intermediates and products in the chemical conversion of most fuels. High level theoretical evaluations are coupled with a wide-ranging implementation of the Active Thermochemical Tables (ATcT) approach to obtain well-validated high fidelity predictions for the 0 K heat of formation for a large set of core combustion species. In particular, high level ab initio electronic structure based predictions are obtained for a set of 348 C, N, O, and H containing species, which corresponds tomore » essentially all core combustion species with 34 or fewer electrons. The theoretical analyses incorporate various high level corrections to base CCSD(T)/cc-pVnZ analyses (n = T or Q) using H 2, CH 4, H 2O, and NH 3 as references. Corrections for the complete-basis-set limit, higher-order excitations, anharmonic zeropoint energy, core–valence, relativistic, and diagonal Born–Oppenheimer effects are ordered in decreasing importance. Independent ATcT values are presented for a subset of 150 species. The accuracy of the theoretical predictions is explored through (i) examination of the magnitude of the various corrections, (ii) comparisons with other high level calculations, and (iii) through comparison with the ATcT values. The estimated 2σ uncertainties of the three methods devised here, ANL0, ANL0-F12, and ANL1, are in the range of ±1.0–1.5 kJ/mol for single-reference and moderately multireference species, for which the calculated higher order excitations are 5 kJ/mol or less. In addition to providing valuable references for combustion simulations, the subsequent inclusion of the current theoretical results into the ATcT thermochemical network is expected to significantly improve the thermochemical knowledge base for less-well studied species.« less

  9. Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

    DOE PAGES

    Klippenstein, Stephen J.; Harding, Lawrence B.; Ruscic, Branko

    2017-07-31

    Here, the fidelity of combustion simulations is strongly dependent on the accuracy of the underlying thermochemical properties for the core combustion species that arise as intermediates and products in the chemical conversion of most fuels. High level theoretical evaluations are coupled with a wide-ranging implementation of the Active Thermochemical Tables (ATcT) approach to obtain well-validated high fidelity predictions for the 0 K heat of formation for a large set of core combustion species. In particular, high level ab initio electronic structure based predictions are obtained for a set of 348 C, N, O, and H containing species, which corresponds tomore » essentially all core combustion species with 34 or fewer electrons. The theoretical analyses incorporate various high level corrections to base CCSD(T)/cc-pVnZ analyses (n = T or Q) using H 2, CH 4, H 2O, and NH 3 as references. Corrections for the complete-basis-set limit, higher-order excitations, anharmonic zeropoint energy, core–valence, relativistic, and diagonal Born–Oppenheimer effects are ordered in decreasing importance. Independent ATcT values are presented for a subset of 150 species. The accuracy of the theoretical predictions is explored through (i) examination of the magnitude of the various corrections, (ii) comparisons with other high level calculations, and (iii) through comparison with the ATcT values. The estimated 2σ uncertainties of the three methods devised here, ANL0, ANL0-F12, and ANL1, are in the range of ±1.0–1.5 kJ/mol for single-reference and moderately multireference species, for which the calculated higher order excitations are 5 kJ/mol or less. In addition to providing valuable references for combustion simulations, the subsequent inclusion of the current theoretical results into the ATcT thermochemical network is expected to significantly improve the thermochemical knowledge base for less-well studied species.« less

  10. Quantitative Comparison of Photothermal Heat Generation between Gold Nanospheres and Nanorods.

    PubMed

    Qin, Zhenpeng; Wang, Yiru; Randrianalisoa, Jaona; Raeesi, Vahid; Chan, Warren C W; Lipiński, Wojciech; Bischof, John C

    2016-07-21

    Gold nanoparticles (GNPs) are widely used for biomedical applications due to unique optical properties, established synthesis methods, and biological compatibility. Despite important applications of plasmonic heating in thermal therapy, imaging, and diagnostics, the lack of quantification in heat generation leads to difficulties in comparing the heating capability for new plasmonic nanostructures and predicting the therapeutic and diagnostic outcome. This study quantifies GNP heat generation by experimental measurements and theoretical predictions for gold nanospheres (GNS) and nanorods (GNR). Interestingly, the results show a GNP-type dependent agreement between experiment and theory. The measured heat generation of GNS matches well with theory, while the measured heat generation of GNR is only 30% of that predicted theoretically at peak absorption. This then leads to a surprising finding that the polydispersity, the deviation of nanoparticle size and shape from nominal value, significantly influences GNR heat generation (>70% reduction), while having a limited effect for GNS (<10% change). This work demonstrates that polydispersity is an important metric in quantitatively predicting plasmonic heat generation and provides a validated framework to quantitatively compare the heating capabilities between gold and other plasmonic nanostructures.

  11. Quantitative Comparison of Photothermal Heat Generation between Gold Nanospheres and Nanorods

    NASA Astrophysics Data System (ADS)

    Qin, Zhenpeng; Wang, Yiru; Randrianalisoa, Jaona; Raeesi, Vahid; Chan, Warren C. W.; Lipiński, Wojciech; Bischof, John C.

    2016-07-01

    Gold nanoparticles (GNPs) are widely used for biomedical applications due to unique optical properties, established synthesis methods, and biological compatibility. Despite important applications of plasmonic heating in thermal therapy, imaging, and diagnostics, the lack of quantification in heat generation leads to difficulties in comparing the heating capability for new plasmonic nanostructures and predicting the therapeutic and diagnostic outcome. This study quantifies GNP heat generation by experimental measurements and theoretical predictions for gold nanospheres (GNS) and nanorods (GNR). Interestingly, the results show a GNP-type dependent agreement between experiment and theory. The measured heat generation of GNS matches well with theory, while the measured heat generation of GNR is only 30% of that predicted theoretically at peak absorption. This then leads to a surprising finding that the polydispersity, the deviation of nanoparticle size and shape from nominal value, significantly influences GNR heat generation (>70% reduction), while having a limited effect for GNS (<10% change). This work demonstrates that polydispersity is an important metric in quantitatively predicting plasmonic heat generation and provides a validated framework to quantitatively compare the heating capabilities between gold and other plasmonic nanostructures.

  12. MnNiO3 revisited with modern theoretical and experimental methods

    NASA Astrophysics Data System (ADS)

    Dzubak, Allison L.; Mitra, Chandrima; Chance, Michael; Kuhn, Stephen; Jellison, Gerald E.; Sefat, Athena S.; Krogel, Jaron T.; Reboredo, Fernando A.

    2017-11-01

    MnNiO3 is a strongly correlated transition metal oxide that has recently been investigated theoretically for its potential application as an oxygen-evolution photocatalyst. However, there is no experimental report on critical quantities such as the band gap or bulk modulus. Recent theoretical predictions with standard functionals such as LDA+U and HSE show large discrepancies in the band gaps (about 1.23 eV), depending on the nature of the functional used. Hence there is clearly a need for an accurate quantitative prediction of the band gap to gauge its utility as a photocatalyst. In this work, we present a diffusion quantum Monte Carlo study of the bulk properties of MnNiO3 and revisit the synthesis and experimental properties of the compound. We predict quasiparticle band gaps of 2.0(5) eV and 3.8(6) eV for the majority and minority spin channels, respectively, and an equilibrium volume of 92.8 Å3, which compares well to the experimental value of 94.4 Å3. A bulk modulus of 217 GPa is predicted for MnNiO3. We rationalize the difficulty for the formation of ordered ilmenite-type structure with specific sites for Ni and Mn to be potentially due to the formation of antisite defects that form during synthesis, which ultimately affects the physical properties of MnNiO3.

  13. A Comparison of Theory and Experiment for High-speed Free-molecule Flow

    NASA Technical Reports Server (NTRS)

    Stalder, Jackson R; Goodwin, Glen; Creager, Marcus O

    1951-01-01

    A comparison is made of free-molecule-flow theory with the results of wind-tunnel tests performed to determine the drag and temperature-rise characteristics of a transverse circular cylinder. The measured values of the cylinder center-point temperature confirmed the salient point of the heat-transfer analysis which was the prediction that an insulated cylinder would attain a temperature higher than the stagnation temperature of the stream. Good agreement was obtained between the theoretical and the experimental values for the drag coefficient.

  14. Microwave spectroscopy of carbonyl sulfide isotopologues solvated with 2-5 para-hydrogen molecules

    NASA Astrophysics Data System (ADS)

    Raston, Paul L.; Knapp, Chrissy J.; Jäger, Wolfgang

    2017-11-01

    We report high resolution Fourier transform microwave spectra of (pH2)N-OC32S and (pH2)N-OC34S clusters in the size range from N = 2 to 5. Observation of the J = 1-0 and J = 2-1 transitions allowed for determination of the rotational (B) and quartic distortion (D) constants for each N. Comparison with theory (Paesani et al., 2003) reveals that the predicted B values are of good quality (all within 100 MHz of the actual values), while the predicted D values are an order of magnitude too high. Results from linear molecule Kraitchman analyses for clusters with N ≤ 5 are consistent with theoretical calculations which suggest that the initial pH2 density accumulates in a donut ring about the carbon-oxygen bond.

  15. Distribution of polarization-entangled photonpairs produced via spontaneous parametric down-conversion within a local-area fiber network: theoretical model and experiment.

    PubMed

    Lim, Han Chuen; Yoshizawa, Akio; Tsuchida, Hidemi; Kikuchi, Kazuro

    2008-09-15

    We present a theoretical model for the distribution of polarization-entangled photon-pairs produced via spontaneous parametric down-conversion within a local-area fiber network. This model allows an entanglement distributor who plays the role of a service provider to determine the photon-pair generation rate giving highest two-photon interference fringe visibility for any pair of users, when given user-specific parameters. Usefulness of this model is illustrated in an example and confirmed in an experiment, where polarization-entangled photon-pairs are distributed over 82 km and 132 km of dispersion-managed optical fiber. Experimentally observed visibilities and entanglement fidelities are in good agreement with theoretically predicted values.

  16. Accurate experimental and theoretical comparisons between superconductor-insulator-superconductor mixers showing weak and strong quantum effects

    NASA Technical Reports Server (NTRS)

    Mcgrath, W. R.; Richards, P. L.; Face, D. W.; Prober, D. E.; Lloyd, F. L.

    1988-01-01

    A systematic study of the gain and noise in superconductor-insulator-superconductor mixers employing Ta based, Nb based, and Pb-alloy based tunnel junctions was made. These junctions displayed both weak and strong quantum effects at a signal frequency of 33 GHz. The effects of energy gap sharpness and subgap current were investigated and are quantitatively related to mixer performance. Detailed comparisons are made of the mixing results with the predictions of a three-port model approximation to the Tucker theory. Mixer performance was measured with a novel test apparatus which is accurate enough to allow for the first quantitative tests of theoretical noise predictions. It is found that the three-port model of the Tucker theory underestimates the mixer noise temperature by a factor of about 2 for all of the mixers. In addition, predicted values of available mixer gain are in reasonable agreement with experiment when quantum effects are weak. However, as quantum effects become strong, the predicted available gain diverges to infinity, which is in sharp contrast to the experimental results. Predictions of coupled gain do not always show such divergences.

  17. Theoretical analysis of sound transmission loss through graphene sheets

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

    Natsuki, Toshiaki, E-mail: natsuki@shinshu-u.ac.jp; Institute of Carbon Science and Technology, Shinshu University, 4-17-1 Wakasato, Nagano 380-8553; Ni, Qing-Qing

    2014-11-17

    We examine the potential of using graphene sheets (GSs) as sound insulating materials that can be used for nano-devices because of their small size, super electronic, and mechanical properties. In this study, a theoretical analysis is proposed to predict the sound transmission loss through multi-layered GSs, which are formed by stacks of GS and bound together by van der Waals (vdW) forces between individual layers. The result shows that the resonant frequencies of the sound transmission loss occur in the multi-layered GSs and the values are very high. Based on the present analytical solution, we predict the acoustic insulation propertymore » for various layers of sheets under both normal incident wave and acoustic field of random incidence source. The scheme could be useful in vibration absorption application of nano devices and materials.« less

  18. Bioconvective patterns, synchrony, and survival. [in light-limited growth model of motile algae culture

    NASA Technical Reports Server (NTRS)

    Noever, David A.

    1990-01-01

    With and without bioconvective pattern formation, a theoretical model predicts growth in light-limited cultures of motile algae. At the critical density for pattern formation, the resulting doubly exponential population curves show an inflection. Such growth corresponds quantitatively to experiments in mechanically unstirred cultures. This attaches survival value to synchronized pattern formation.

  19. Simple Computation of the Heat of Formation and Density from Theoretically Predicted Values

    DTIC Science & Technology

    2012-09-01

    ARSENAL AL 35898-5249 2 US ARMY AVN & MIS CMND ATTN AMSRD AMR PS PT L PLEDGER ATTN AMSRD AMR PS PT M MORRISON BLDG 7120...REDSTONE ARSENAL AL 35898 2 US ARMY AVN & MIS CMND ATTN AMSRD ARL PS PT G DRAKE ATTN AMSRD ARL PS PT N MATHIS BLDG 7120

  20. Theory versus experiment for the rotordynamic coefficients of labyrinth gas seals. II - A comparison to experiment

    NASA Technical Reports Server (NTRS)

    Childs, D. W.; Scharrer, J. K.

    1987-01-01

    An experimental test facility is used to measure the leakage and rotordynamic coefficients of teeth-on-rotor and teeth-on-stator labyrinth gas seals. The test results are presented along with the theoretically predicted values for the two seal configurations at three different radial clearances and shaft speeds to 16,000 cpm. The test results show that the theory accurately predicts the cross-coupled stiffness for both seal configurations and shows improvement in the prediction of the direct damping for the teeth-on-rotor seal. The theory fails to predict a decrease in the direct damping coefficient for an increase in the radial clearance for the teeth-on-stator seal.

  1. Communication: Limitations of the stochastic quasi-steady-state approximation in open biochemical reaction networks

    NASA Astrophysics Data System (ADS)

    Thomas, Philipp; Straube, Arthur V.; Grima, Ramon

    2011-11-01

    It is commonly believed that, whenever timescale separation holds, the predictions of reduced chemical master equations obtained using the stochastic quasi-steady-state approximation are in very good agreement with the predictions of the full master equations. We use the linear noise approximation to obtain a simple formula for the relative error between the predictions of the two master equations for the Michaelis-Menten reaction with substrate input. The reduced approach is predicted to overestimate the variance of the substrate concentration fluctuations by as much as 30%. The theoretical results are validated by stochastic simulations using experimental parameter values for enzymes involved in proteolysis, gluconeogenesis, and fermentation.

  2. A comparison of SAR ATR performance with information theoretic predictions

    NASA Astrophysics Data System (ADS)

    Blacknell, David

    2003-09-01

    Performance assessment of automatic target detection and recognition algorithms for SAR systems (or indeed any other sensors) is essential if the military utility of the system / algorithm mix is to be quantified. This is a relatively straightforward task if extensive trials data from an existing system is used. However, a crucial requirement is to assess the potential performance of novel systems as a guide to procurement decisions. This task is no longer straightforward since a hypothetical system cannot provide experimental trials data. QinetiQ has previously developed a theoretical technique for classification algorithm performance assessment based on information theory. The purpose of the study presented here has been to validate this approach. To this end, experimental SAR imagery of targets has been collected using the QinetiQ Enhanced Surveillance Radar to allow algorithm performance assessments as a number of parameters are varied. In particular, performance comparisons can be made for (i) resolutions up to 0.1m, (ii) single channel versus polarimetric (iii) targets in the open versus targets in scrubland and (iv) use versus non-use of camouflage. The change in performance as these parameters are varied has been quantified from the experimental imagery whilst the information theoretic approach has been used to predict the expected variation of performance with parameter value. A comparison of these measured and predicted assessments has revealed the strengths and weaknesses of the theoretical technique as will be discussed in the paper.

  3. Analysis of the behavior of a wiper blade around the reversal in consideration of dynamic and static friction

    NASA Astrophysics Data System (ADS)

    Unno, M.; Shibata, A.; Yabuno, H.; Yanagisawa, D.; Nakano, T.

    2017-04-01

    Reducing noise generated by automobile windshield wipers during reversals is a desirable feature. For this purpose, details of the behavior of the wiper blade need to be ascertained. In this study, we present theoretical and experimental clarification of this behavior during reversals. Using simulation algorithms to consider exactly the effects of dynamic and static friction, we determined theoretical predictions for the vibrational response caused by friction and the response frequency and compared these results with experimental ones obtained from a mock-up incorporating an actual wiper blade. We introduce an analytical link model with two degrees of freedom and consider two types of states at the blade tip. In the stick and the slip states, static friction and dynamic friction, respectively, act on the blade tip. In the theoretical approach, the static friction is expressed by a set-valued function. The transition between the two states is repeated and an evaluation of an exact transition time leads to an accurate prediction of the behavior of the wiper system. In the analysis, the slack variable method is used to find the exact transition time. Assuming low blade speeds during reversal, a parameter study indicates that the blade tip transitions between slip and stick states and the frequency of the vibration caused by this transitions is close to the natural frequency of the neck of the wiper blade. The theoretical predictions are in good agreement with experimental observations.

  4. Older adults' exercise behavior: roles of selected constructs of social-cognitive theory.

    PubMed

    Umstattd, M Renée; Hallam, Jeffrey

    2007-04-01

    Exercise is consistently related to physical and psychological health benefits in older adults. Bandura's social-cognitive theory (SCT) is one theoretical perspective on understanding and predicting exercise behavior. Thus, the authors examined whether three SCT variables-self-efficacy, self-regulation, and outcome-expectancy value-predicted older adults' (N = 98) exercise behavior. Bivariate analyses revealed that regular exercise was associated with being male, White, and married; having higher income, education, and self-efficacy; using self-regulation skills; and having favorable outcome-expectancy values (p < .05). In a simultaneous multivariate model, however, self-regulation (p = .0097) was the only variable independently associated with regular exercise. Thus, exercise interventions targeting older adults should include components aimed at increasing the use of self-regulation strategies.

  5. Predicting Intentional Communication in Preverbal Preschoolers with Autism Spectrum Disorder.

    PubMed

    Sandbank, Micheal; Woynaroski, Tiffany; Watson, Linda R; Gardner, Elizabeth; Keçeli Kaysili, Bahar; Yoder, Paul

    2017-06-01

    Intentional communication has previously been identified as a value-added predictor of expressive language in preverbal preschoolers with autism spectrum disorder. In the present study, we sought to identify value-added predictors of intentional communication. Of five theoretically-motivated putative predictors of intentional communication measured early in the study (at study entry and 4 months after), three had significant zero-order correlations with later intentional communication (12 months after study entry) and were thus added to a linear model that predicted later intentional communication scores controlling for initial intentional communication scores at study entry. After controlling for initial intentional communication, early motor imitation was the only predictor that accounted for a significant amount of variance in children's later intentional communication.

  6. A new scaling approach for the mesoscale simulation of magnetic domain structures using Monte Carlo simulations

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

    Radhakrishnan, B.; Eisenbach, M.; Burress, Timothy A.

    2017-01-24

    A new scaling approach has been proposed for the spin exchange and the dipole–dipole interaction energy as a function of the system size. The computed scaling laws are used in atomistic Monte Carlo simulations of magnetic moment evolution to predict the transition from single domain to a vortex structure as the system size increases. The width of a 180° – domain wall extracted from the simulated structures is in close agreement with experimentally values for an F–Si alloy. In conclusion, the transition size from a single domain to a vortex structure is also in close agreement with theoretically predicted andmore » experimentally measured values for Fe.« less

  7. Intermittent Turbulence in the Stable Boundary Layer over Land. Part III: A Classification for Observations during CASES-99.

    NASA Astrophysics Data System (ADS)

    van de Wiel, B. J. H.; Moene, A. F.; Hartogensis, O. K.; de Bruin, H. A. R.; Holtslag, A. A. M.

    2003-10-01

    In this paper a classification of stable boundary layer regimes is presented based on observations of near-surface turbulence during the Cooperative Atmosphere-Surface Exchange Study-1999 (CASES-99). It is found that the different nights can be divided into three subclasses: a turbulent regime, an intermittent regime, and a radiative regime, which confirms the findings of two companion papers that use a simplified theoretical model (it is noted that its simpliflied structure limits the model generality to near-surface flows). The papers predict the occurrence of stable boundary layer regimes in terms of external forcing parameters such as the (effective) pressure gradient and radiative forcing. The classification in the present work supports these predictions and shows that the predictions are robust in a qualitative sense. As such, it is, for example, shown that intermittent turbulence is most likely to occur in clear-sky conditions with a moderately weak effective pressure gradient. The quantitative features of the theoretical classification are, however, rather sensitive to (often uncertain) local parameter estimations, such as the bulk heat conductance of the vegetation layer. This sensitivity limits the current applicability of the theoretical classification in a strict quantitative sense, apart from its conceptual value.

  8. Theoretical Characterizaiton of Visual Signatures

    NASA Astrophysics Data System (ADS)

    Kashinski, D. O.; Chase, G. M.; di Nallo, O. E.; Scales, A. N.; Vanderley, D. L.; Byrd, E. F. C.

    2015-05-01

    We are investigating the accuracy of theoretical models used to predict the visible, ultraviolet, and infrared spectra, as well as other properties, of product materials ejected from the muzzle of currently fielded systems. Recent advances in solid propellants has made the management of muzzle signature (flash) a principle issue in weapons development across the calibers. A priori prediction of the electromagnetic spectra of formulations will allow researchers to tailor blends that yield desired signatures and determine spectrographic detection ranges. Quantum chemistry methods at various levels of sophistication have been employed to optimize molecular geometries, compute unscaled vibrational frequencies, and determine the optical spectra of specific gas-phase species. Electronic excitations are being computed using Time Dependent Density Functional Theory (TD-DFT). A full statistical analysis and reliability assessment of computational results is currently underway. A comparison of theoretical results to experimental values found in the literature is used to assess any affects of functional choice and basis set on calculation accuracy. The status of this work will be presented at the conference. Work supported by the ARL, DoD HPCMP, and USMA.

  9. Analysis of the Cape Cod tracer data

    USGS Publications Warehouse

    Ezzedine, Souheil; Rubin, Yoram

    1997-01-01

    An analysis of the Cape Cod test was performed using several first- and higher-order theoretical models. We compare conditional and unconditional solutions of the transport equation and employ them for analysis of the experimental data. We consider spatial moments, mass breakthrough curves, and the distribution of the solute mass in space. The concentration measurements were also analyzed using theoretical models for the expected value and variance of concentration. The theoretical models we employed are based on the spatial correlation structure of the conductivity field, without any fitting of parameters to the tracer data, and hence we can test the predictive power of the theories tested. The effects of recharge on macrodispersion are investigated, and it is shown that recharge provides a reasonable explanation for the enhanced lateral spread of the Cape Cod plume. The compendium of the experimental results presented here is useful for testing of theoretical and numerical models.

  10. Artificial neural networks as alternative tool for minimizing error predictions in manufacturing ultradeformable nanoliposome formulations.

    PubMed

    León Blanco, José M; González-R, Pedro L; Arroyo García, Carmen Martina; Cózar-Bernal, María José; Calle Suárez, Marcos; Canca Ortiz, David; Rabasco Álvarez, Antonio María; González Rodríguez, María Luisa

    2018-01-01

    This work was aimed at determining the feasibility of artificial neural networks (ANN) by implementing backpropagation algorithms with default settings to generate better predictive models than multiple linear regression (MLR) analysis. The study was hypothesized on timolol-loaded liposomes. As tutorial data for ANN, causal factors were used, which were fed into the computer program. The number of training cycles has been identified in order to optimize the performance of the ANN. The optimization was performed by minimizing the error between the predicted and real response values in the training step. The results showed that training was stopped at 10 000 training cycles with 80% of the pattern values, because at this point the ANN generalizes better. Minimum validation error was achieved at 12 hidden neurons in a single layer. MLR has great prediction ability, with errors between predicted and real values lower than 1% in some of the parameters evaluated. Thus, the performance of this model was compared to that of the MLR using a factorial design. Optimal formulations were identified by minimizing the distance among measured and theoretical parameters, by estimating the prediction errors. Results indicate that the ANN shows much better predictive ability than the MLR model. These findings demonstrate the increased efficiency of the combination of ANN and design of experiments, compared to the conventional MLR modeling techniques.

  11. Curiosity and reward: Valence predicts choice and information prediction errors enhance learning.

    PubMed

    Marvin, Caroline B; Shohamy, Daphna

    2016-03-01

    Curiosity drives many of our daily pursuits and interactions; yet, we know surprisingly little about how it works. Here, we harness an idea implied in many conceptualizations of curiosity: that information has value in and of itself. Reframing curiosity as the motivation to obtain reward-where the reward is information-allows one to leverage major advances in theoretical and computational mechanisms of reward-motivated learning. We provide new evidence supporting 2 predictions that emerge from this framework. First, we find an asymmetric effect of positive versus negative information, with positive information enhancing both curiosity and long-term memory for information. Second, we find that it is not the absolute value of information that drives learning but, rather, the gap between the reward expected and reward received, an "information prediction error." These results support the idea that information functions as a reward, much like money or food, guiding choices and driving learning in systematic ways. (c) 2016 APA, all rights reserved).

  12. Thermal expansion coefficient prediction of fuel-cell seal materials from silica sand

    NASA Astrophysics Data System (ADS)

    Hidayat, Nurul; Triwikantoro, Baqiya, Malik A.; Pratapa, Suminar

    2013-09-01

    This study is focused on the prediction of coefficient of thermal expansion (CTE) of silica-sand-based fuel-cell seal materials (FcSMs) which in principle require a CTE value in the range of 9.5-12 ppm/°C. A semi-quantitative theoretical method to predict the CTE value is proposed by applying the analyzed phase compositions from XRD data and characterized density-porosity behavior. A typical silica sand was milled at 150 rpm for 1 hour followed by heating at 1000 °C for another hour. The sand and heated samples were characterized by means of XRD to perceive the phase composition correlation between them. Rietveld refinement was executed to investigate the weight fraction of the phase contained in the samples, and then converted to volume fraction for composite CTE calculations. The result was applied to predict their potential physical properties for FcSM. Porosity was taken into account in the calculation after which it was directly measured by the Archimedes method.

  13. Development, test-retest reliability and validity of the Pharmacy Value-Added Services Questionnaire (PVASQ).

    PubMed

    Tan, Christine L; Hassali, Mohamed A; Saleem, Fahad; Shafie, Asrul A; Aljadhey, Hisham; Gan, Vincent B

    2015-01-01

    (i) To develop the Pharmacy Value-Added Services Questionnaire (PVASQ) using emerging themes generated from interviews. (ii) To establish reliability and validity of questionnaire instrument. Using an extended Theory of Planned Behavior as the theoretical model, face-to-face interviews generated salient beliefs of pharmacy value-added services. The PVASQ was constructed initially in English incorporating important themes and later translated into the Malay language with forward and backward translation. Intention (INT) to adopt pharmacy value-added services is predicted by attitudes (ATT), subjective norms (SN), perceived behavioral control (PBC), knowledge and expectations. Using a 7-point Likert-type scale and a dichotomous scale, test-retest reliability (N=25) was assessed by administrating the questionnaire instrument twice at an interval of one week apart. Internal consistency was measured by Cronbach's alpha and construct validity between two administrations was assessed using the kappa statistic and the intraclass correlation coefficient (ICC). Confirmatory Factor Analysis, CFA (N=410) was conducted to assess construct validity of the PVASQ. The kappa coefficients indicate a moderate to almost perfect strength of agreement between test and retest. The ICC for all scales tested for intra-rater (test-retest) reliability was good. The overall Cronbach' s alpha (N=25) is 0.912 and 0.908 for the two time points. The result of CFA (N=410) showed most items loaded strongly and correctly into corresponding factors. Only one item was eliminated. This study is the first to develop and establish the reliability and validity of the Pharmacy Value-Added Services Questionnaire instrument using the Theory of Planned Behavior as the theoretical model. The translated Malay language version of PVASQ is reliable and valid to predict Malaysian patients' intention to adopt pharmacy value-added services to collect partial medicine supply.

  14. Big bang nucleosynthesis: An update

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

    Olive, Keith A.

    An update on the standard model of big bang nucleosynthesis (BBN) is presented. With the value of the baryon-tophoton ratio determined to high precision by WMAP, standard BBN is a parameter-free theory. In this context, the theoretical prediction for the abundances of D, {sup 4}He, and {sup 7}Li is discussed and compared to their observational determination. While concordance for D and {sup 4}He is satisfactory, the prediction for {sup 7}Li exceeds the observational determination by a factor of about four. Possible solutions to this problem are discussed.

  15. Anomalous electrical conductivity of nanoscale colloidal suspensions.

    PubMed

    Chakraborty, Suman; Padhy, Sourav

    2008-10-28

    The electrical conductivity of colloidal suspensions containing nanoscale conducting particles is nontrivially related to the particle volume fraction and the electrical double layer thickness. Classical electrochemical models, however, tend to grossly overpredict the pertinent effective electrical conductivity values, as compared to those obtained under experimental conditions. We attempt to address this discrepancy by appealing to the complex interconnection between the aggregation kinetics of the nanoscale particles and the electrodynamics within the double layer. In particular, we model the consequent alterations in the effective electrophoretic mobility values of the suspension by addressing the fundamentals of agglomeration-deagglomeration mechanisms through the pertinent variations in the effective particulate dimensions, solid fractions, as well as the equivalent suspension viscosity. The consequent alterations in the electrical conductivity values provide a substantially improved prediction of the corresponding experimental findings and explain the apparent anomalous behavior predicted by the classical theoretical postulates.

  16. The theoretical ultimate magnetoelectric coefficients of magnetoelectric composites by optimization design

    NASA Astrophysics Data System (ADS)

    Wang, H.-L.; Liu, B.

    2014-03-01

    This paper investigates what is the largest magnetoelectric (ME) coefficient of ME composites, and how to realize it. From the standpoint of energy conservation, a theoretical analysis is carried out on an imaginary lever structure consisting of a magnetostrictive phase, a piezoelectric phase, and a rigid lever. This structure is a generalization of various composite layouts for optimization on ME effect. The predicted theoretical ultimate ME coefficient plays a similar role as the efficiency of ideal heat engine in thermodynamics, and is used to evaluate the existing typical ME layouts, such as the parallel sandwiched layout and the serial layout. These two typical layouts exhibit ME coefficient much lower than the theoretical largest values, because in the general analysis the stress amplification ratio and the volume ratio can be optimized independently and freely, but in typical layouts they are dependent or fixed. To overcome this shortcoming and achieve the theoretical largest ME coefficient, a new design is presented. In addition, it is found that the most commonly used electric field ME coefficient can be designed to be infinitely large. We doubt the validity of this coefficient as a reasonable ME effect index and consider three more ME coefficients, namely the electric charge ME coefficient, the voltage ME coefficient, and the static electric energy ME coefficient. We note that the theoretical ultimate value of the static electric energy ME coefficient is finite and might be a more proper measure of ME effect.

  17. The theoretical ultimate magnetoelectric coefficients of magnetoelectric composites by optimization design

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

    Wang, H.-L.; Liu, B., E-mail: liubin@tsinghua.edu.cn

    2014-03-21

    This paper investigates what is the largest magnetoelectric (ME) coefficient of ME composites, and how to realize it. From the standpoint of energy conservation, a theoretical analysis is carried out on an imaginary lever structure consisting of a magnetostrictive phase, a piezoelectric phase, and a rigid lever. This structure is a generalization of various composite layouts for optimization on ME effect. The predicted theoretical ultimate ME coefficient plays a similar role as the efficiency of ideal heat engine in thermodynamics, and is used to evaluate the existing typical ME layouts, such as the parallel sandwiched layout and the serial layout.more » These two typical layouts exhibit ME coefficient much lower than the theoretical largest values, because in the general analysis the stress amplification ratio and the volume ratio can be optimized independently and freely, but in typical layouts they are dependent or fixed. To overcome this shortcoming and achieve the theoretical largest ME coefficient, a new design is presented. In addition, it is found that the most commonly used electric field ME coefficient can be designed to be infinitely large. We doubt the validity of this coefficient as a reasonable ME effect index and consider three more ME coefficients, namely the electric charge ME coefficient, the voltage ME coefficient, and the static electric energy ME coefficient. We note that the theoretical ultimate value of the static electric energy ME coefficient is finite and might be a more proper measure of ME effect.« less

  18. The Training Evaluation Inventory (TEI)--Evaluation of Training Design and Measurement of Training Outcomes for Predicting Training Success

    ERIC Educational Resources Information Center

    Ritzmann, Sandrina; Hagemann, Vera; Kluge, Annette

    2014-01-01

    Training evaluation in research and organisational contexts is vital to ensure informed decisions regarding the value of training. The present study describes the development of a valid and reliable training evaluation inventory (TEI), as it does not exist so far. The objectives were a) to construct an instrument that is theoretically and…

  19. Voltage-controlled surface wrinkling of elastomeric coatings.

    PubMed

    van den Ende, Daan; Kamminga, Jan-Dirk; Boersma, Arjen; Andritsch, Thomas; Steeneken, Peter G

    2013-07-05

    Wrinkling of elastomeric coatings by an electric field is reported. The associated changes in the coating's optical properties yield switchable mirrors and windows. The field Ec needed to induce wrinkling is a factor of 4.4 lower than the theoretically predicted value, which is attributed to space-charge injection. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Scaling Cross Sections for Ion-atom Impact Ionization

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

    Igor D. Kaganovich; Edward Startsev; Ronald C. Davidson

    2003-06-06

    The values of ion-atom ionization cross sections are frequently needed for many applications that utilize the propagation of fast ions through matter. When experimental data and theoretical calculations are not available, approximate formulas are frequently used. This paper briefly summarizes the most important theoretical results and approaches to cross section calculations in order to place the discussion in historical perspective and offer a concise introduction to the topic. Based on experimental data and theoretical predictions, a new fit for ionization cross sections is proposed. The range of validity and accuracy of several frequently used approximations (classical trajectory, the Born approximation,more » and so forth) are discussed using, as examples, the ionization cross sections of hydrogen and helium atoms by various fully stripped ions.« less

  1. 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.

  2. A comparison of experimental and theoretical results for labyrinth gas seals with honeycomb stators. M.S. Thesis

    NASA Technical Reports Server (NTRS)

    Hawkins, Lawrence Allen

    1988-01-01

    Experimental results for the rotordynamic stiffness and damping coefficients of a labyrinth -rotor honeycomb-stator seal are presented. The coefficients are compared to the coefficients of a labyrinth-rotor smooth-stator seal having the same geometry. The coefficients are compared to analytical results from a two-control-volume compressible flow model. The experimental results show that the honeycomb stator configuration is more stable than the smooth stator configuration at low rotor speeds. At high rotor speeds and low clearance, the smooth stator seal is more stable. The theoretical model predicts the cross-coupled stiffness of the honeycomb stator seal correctly within 25 percent of measured values. The model provides accurate predictions of direct damping for large clearance seals. Overall, the model does not perform as well for low clearance seals as for high clearance seals.

  3. Theoretical and experimental α decay half-lives of the heaviest odd-Z elements and general predictions

    NASA Astrophysics Data System (ADS)

    Zhang, H. F.; Royer, G.

    2007-10-01

    Theoretical α decay half-lives of the heaviest odd-Z nuclei are calculated using the experimental Qα value. The barriers in the quasimolecular shape path are determined within a Generalized Liquid Drop Model (GLDM) and the WKB approximation is used. The results are compared with calculations using the Density-Dependent M3Y (DDM3Y) effective interaction and the Viola-Seaborg-Sobiczewski (VSS) formulas. The calculations provide consistent estimates for the half-lives of the α decay chains of these superheavy elements. The experimental data stand between the GLDM calculations and VSS ones in the most time. Predictions are provided for the α decay half-lives of other superheavy nuclei within the GLDM and VSS approaches using the recent extrapolated Qα of Audi, Wapstra, and Thibault [Nucl. Phys. A729, 337 (2003)], which may be used for future experimental assignment and identification.

  4. Calculations and experiments concerning lifting force and power in TEMPUS

    NASA Technical Reports Server (NTRS)

    Zong, J. H.; Szekely, J.; Lohofer, G.

    1993-01-01

    A critical comparison is reported between the theoretically predicted and experimentally measured values for the electromagnetic lifting force and the heating rates which may be achieved, under simulated microgravity conditions, using the TEMPUS electromagnetic levitation device. The experiments involved the suspending of a metallic sample from one arm of a recording balance, such that it was carefully positioned between the heating and the positioning coils of the levitation device. The net force exerted by the sample was measured as a function of position, the coil currents, and the nature of the sample. Some calculations are also reported regarding the power absorption by the sample. The theoretical predictions, based on the numerical solution of Maxwell's equations using the volume integral technique, were found to be in excellent agreement with the measurements. For the idealized case of a spherical sample, analytical solutions describing the lifting force were also found to agree very well with the computed results.

  5. Computational study of the shift of the G band of double-walled carbon nanotubes due to interlayer interactions

    NASA Astrophysics Data System (ADS)

    Popov, Valentin N.; Levshov, Dmitry I.; Sauvajol, Jean-Louis; Paillet, Matthieu

    2018-04-01

    The interactions between the layers of double-walled carbon nanotubes induce a measurable shift of the G bands relative to the isolated layers. While experimental data on this shift in freestanding double-walled carbon nanotubes has been reported in the past several years, a comprehensive theoretical description of the observed shift is still lacking. The prediction of this shift is important for supporting the assignment of the measured double-walled nanotubes to particular nanotube types. Here, we report a computational study of the G-band shift as a function of the semiconducting inner layer radius and interlayer separation. We find that with increasing interlayer separation, the G band shift decreases, passes through zero and becomes negative, and further increases in absolute value for the wide range of considered inner layer radii. The theoretical predictions are shown to agree with the available experimental data within the experimental uncertainty.

  6. 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

  7. Controlling and prevention of surface wrinkling via size-dependent critical wrinkling strain.

    PubMed

    Han, Xue; Zhao, Yan; Cao, Yanping; Lu, Conghua

    2015-06-14

    Surface wrinkling may occur in a film-substrate system when the applied strain exceeds the critical value. However, the practically required strain for the onset of surface wrinkling can be different from the theoretically predicted value. Here we investigate the film size effect-dependent critical strain for the mechanical strain-induced surface wrinkling via a combination of experiments and theoretical analysis. In the poly(dimethylsiloxane)-based system fabricated by the smart combination of mechanical straining and selective O2 plasma (OP) exposure through Cu grids, the film size effect on the critical wrinkling strain is systematically studied by considering OP exposure duration, the mesh number and geometry of Cu grids. Meanwhile, a simple analytical solution revealing the film size effect is well established, which shows good consistency with the experimental results. This study provides an experimental and theoretical basis for finely tuning the critical wrinkling strain in a simple and quantitative manner, which can find a wide range of applications in such fields as microelectronic circuits and optical devices, where controlling and/or prevention of surface wrinkling are of great importance.

  8. Calculation of the Intensity of Physical Time Fluctuations Using the Standard Solar Model and its Comparison with the Results of Experimental Measurements

    NASA Astrophysics Data System (ADS)

    Morozov, A. N.

    2017-11-01

    The article reviews the possibility of describing physical time as a random Poisson process. An equation allowing the intensity of physical time fluctuations to be calculated depending on the entropy production density within irreversible natural processes has been proposed. Based on the standard solar model the work calculates the entropy production density inside the Sun and the dependence of the intensity of physical time fluctuations on the distance to the centre of the Sun. A free model parameter has been established, and the method of its evaluation has been suggested. The calculations of the entropy production density inside the Sun showed that it differs by 2-3 orders of magnitude in different parts of the Sun. The intensity of physical time fluctuations on the Earth's surface depending on the entropy production density during the sunlight-to-Earth's thermal radiation conversion has been theoretically predicted. A method of evaluation of the Kullback's measure of voltage fluctuations in small amounts of electrolyte has been proposed. Using a simple model of the Earth's surface heat transfer to the upper atmosphere, the effective Earth's thermal radiation temperature has been determined. A comparison between the theoretical values of the Kullback's measure derived from the fluctuating physical time model and the experimentally measured values of this measure for two independent electrolytic cells showed a good qualitative and quantitative concurrence of predictions of both theoretical model and experimental data.

  9. Riemannian theory of Hamiltonian chaos and Lyapunov exponents

    NASA Astrophysics Data System (ADS)

    Casetti, Lapo; Clementi, Cecilia; Pettini, Marco

    1996-12-01

    A nonvanishing Lyapunov exponent λ1 provides the very definition of deterministic chaos in the solutions of a dynamical system; however, no theoretical mean of predicting its value exists. This paper copes with the problem of analytically computing the largest Lyapunov exponent λ1 for many degrees of freedom Hamiltonian systems as a function of ɛ=E/N, the energy per degree of freedom. The functional dependence λ1(ɛ) is of great interest because, among other reasons, it detects the existence of weakly and strongly chaotic regimes. This aim, the analytic computation of λ1(ɛ), is successfully reached within a theoretical framework that makes use of a geometrization of Newtonian dynamics in the language of Riemannian differential geometry. An alternative point of view about the origin of chaos in these systems is obtained independently of the standard explanation based on homoclinic intersections. Dynamical instability (chaos) is here related to curvature fluctuations of the manifolds whose geodesics are natural motions and is described by means of the Jacobi-Levi-Civita equation (JLCE) for geodesic spread. In this paper it is shown how to derive from the JLCE an effective stability equation. Under general conditions, this effective equation formally describes a stochastic oscillator; an analytic formula for the instability growth rate of its solutions is worked out and applied to the Fermi-Pasta-Ulam β model and to a chain of coupled rotators. Excellent agreement is found between the theoretical prediction and numeric values of λ1(ɛ) for both models.

  10. MnNiO 3 revisited with modern theoretical and experimental methods

    DOE PAGES

    Dzubak, Allison L.; Mitra, Chandrima; Chance, Michael; ...

    2017-11-03

    MnNiO 3 is a strongly correlated transition metal oxide that has recently been investigated theoretically for its potential application as an oxygen-evolution photocatalyst. However, there is no experimental report on critical quantities such as the band gap or bulk modulus. Recent theoretical predictions with standard functionals such as LDA+U and HSE show large discrepancies in the band gaps (about 1.23 eV), depending on the nature of the functional used. Hence there is clearly a need for an accurate quantitative prediction of the band gap to gauge its utility as a photocatalyst. In this work, we present a diffusion quantum Montemore » Carlo study of the bulk properties of MnNiO 3 and revisit the synthesis and experimental properties of the compound. We predict quasiparticle band gaps of 2.0(5) eV and 3.8(6) eV for the majority and minority spin channels, respectively, and an equilibrium volume of 92.8 Å 3, which compares well to the experimental value of 94.4 Å 3. A bulk modulus of 217 GPa is predicted for MnNiO 3. As a result, we rationalize the difficulty for the formation of ordered ilmenite-type structure with specific sites for Ni and Mn to be potentially due to the formation of antisite defects that form during synthesis, which ultimately affects the physical properties of MnNiO 3.« less

  11. MnNiO 3 revisited with modern theoretical and experimental methods

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

    Dzubak, Allison L.; Mitra, Chandrima; Chance, Michael

    MnNiO 3 is a strongly correlated transition metal oxide that has recently been investigated theoretically for its potential application as an oxygen-evolution photocatalyst. However, there is no experimental report on critical quantities such as the band gap or bulk modulus. Recent theoretical predictions with standard functionals such as LDA+U and HSE show large discrepancies in the band gaps (about 1.23 eV), depending on the nature of the functional used. Hence there is clearly a need for an accurate quantitative prediction of the band gap to gauge its utility as a photocatalyst. In this work, we present a diffusion quantum Montemore » Carlo study of the bulk properties of MnNiO 3 and revisit the synthesis and experimental properties of the compound. We predict quasiparticle band gaps of 2.0(5) eV and 3.8(6) eV for the majority and minority spin channels, respectively, and an equilibrium volume of 92.8 Å 3, which compares well to the experimental value of 94.4 Å 3. A bulk modulus of 217 GPa is predicted for MnNiO 3. As a result, we rationalize the difficulty for the formation of ordered ilmenite-type structure with specific sites for Ni and Mn to be potentially due to the formation of antisite defects that form during synthesis, which ultimately affects the physical properties of MnNiO 3.« less

  12. High-Level ab Initio Predictions for the Ionization Energies, Bond Dissociation Energies, and Heats of Formation of Titanium Oxides and Their Cations (TiOn/TiOn+, n = 1 and 2).

    PubMed

    Pan, Yi; Luo, Zhihong; Chang, Yih-Chung; Lau, Kai-Chung; Ng, C Y

    2017-01-26

    The ionization energies (IEs) of TiO and TiO 2 and the 0 K bond dissociation energies (D 0 ) and the heats of formation at 0 K (ΔH° f0 ) and 298 K (ΔH° f298 ) for TiO/TiO + and TiO 2 /TiO 2 + are predicted by the wave-function-based CCSDTQ/CBS approach. The CCSDTQ/CBS calculations involve the approximation to the complete basis set (CBS) limit at the coupled cluster level up to full quadruple excitations along with the zero-point vibrational energy (ZPVE), high-order correlation (HOC), core-valence (CV) electronic, spin-orbit (SO) coupling, and scalar relativistic (SR) effect corrections. The present calculations yield IE(TiO) = 6.815 eV and are in good agreement with the experimental IE value of 6.819 80 ± 0.000 10 eV determined in a two-color laser-pulsed field ionization-photoelectron (PFI-PE) study. The CCSDT and MRCI+Q methods give the best predictions to the harmonic frequencies: ω e (ω e + ) = 1013 (1069) and 1027 (1059) cm -1 and the bond lengths r e (r e + ) = 1.625 (1.587) and 1.621 (1.588) Å, for TiO (TiO + ) compared with the experimental values. Two nearly degenerate, stable structures are found for TiO 2 cation: TiO 2 + (C 2v ) structure has two equivalent TiO bonds, while the TiO 2 + (C s ) structure features a long and a short TiO bond. The IEs for the TiO 2 + (C 2v )←TiO 2 and TiO 2 + (C s )←TiO 2 ionization transitions are calculated to be 9.515 and 9.525 eV, respectively, giving the theoretical adiabatic IE value in good agreement with the experiment IE(TiO 2 ) = 9.573 55 ± 0.000 15 eV obtained in the previous vacuum ultraviolet (VUV)-PFI-PE study of TiO 2 . The potential energy surface of TiO 2 + along the normal vibrational coordinates of asymmetric stretching mode (ω 3 + ) is nearly flat and exhibits a double-well potential with the well of TiO 2 + (C s ) situated around the central well of TiO 2 + (C 2v ). This makes the theoretical calculation of ω 3 + infeasible. For the symmetric stretching (ω 1 + ), the current theoretical predictions overestimate the experimental value of 829.1 ± 2.0 cm -1 by more than 100 cm -1 . This work together with the previous experimental and theoretical investigations supports the conclusion that the CCSDTQ/CBS approach is capable of providing reliable IE and D 0 predictions for TiO/TiO + and TiO 2 /TiO 2 + with error limits less than or equal to 60 meV. The CCSDTQ/CBS calculations give the predictions of D 0 (Ti + -O) - D 0 (Ti-O) = 0.004 eV and D 0 (O-TiO) - D 0 (O-TiO + ) = 2.699 eV, which are also consistent with the respective experimental determination of 0.008 32 ± 0.000 10 and 2.753 75 ± 0.000 18 eV.

  13. Volatility in financial markets: stochastic models and empirical results

    NASA Astrophysics Data System (ADS)

    Miccichè, Salvatore; Bonanno, Giovanni; Lillo, Fabrizio; Mantegna, Rosario N.

    2002-11-01

    We investigate the historical volatility of the 100 most capitalized stocks traded in US equity markets. An empirical probability density function (pdf) of volatility is obtained and compared with the theoretical predictions of a lognormal model and of the Hull and White model. The lognormal model well describes the pdf in the region of low values of volatility whereas the Hull and White model better approximates the empirical pdf for large values of volatility. Both models fail in describing the empirical pdf over a moderately large volatility range.

  14. Molecular absorption by atmospheric gases in the 100-1000 GHz region

    NASA Astrophysics Data System (ADS)

    Llewellyn-Jones, D. T.; Knight, R. J.

    The two principal atmospheric absorbers in the near-mm wavelength region are oxygen and water vapor. In order to measure the degree of water vapor absorption with the required precision, a large untuned resonator was constructed, consisting of a copper cylindrical structure with a Q-value close to one million at 100 GHz. A comparison of observed absorption values with theoretical predictions show a marked discrepancy. Without laboratory measurements such as the present, existing atmospheric attenuation models are likely to be inaccurate and misleading, especially at the lower range of tropospheric temperatures.

  15. Feasibility of dual-energy computed tomography in radiation therapy planning

    NASA Astrophysics Data System (ADS)

    Sheen, Heesoon; Shin, Han-Back; Cho, Sungkoo; Cho, Junsang; Han, Youngyih

    2017-12-01

    In this study, the noise level, effective atomic number ( Z eff), accuracy of the computed tomography (CT) number, and the CT number to the relative electron density EDconversion curve were estimated for virtual monochromatic energy and polychromatic energy. These values were compared to the theoretically predicted values to investigate the feasibility of the use of dual-energy CT in routine radiation therapy planning. The accuracies of the parameters were within the range of acceptability. These results can serve as a stepping stone toward the routine use of dual-energy CT in radiotherapy planning.

  16. Two Photon Absorption And Refraction in Bulk of the Semiconducting Materials

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

    Kumari, Vinay; Department of Physics, DCRUST Murthal, Haryana; Kumar, Vinod

    2011-10-20

    Fast electronic detection systems have opened up a number of new fields like nonlinear optics, optical communication, coherent optics, optical bistability, two/four wave mixing. The interest in this field has been stimulated by the importance of multiphoton processes in many fundamental aspects of physics. It has proved to be an invaluable tool for determining the optical and electronic properties of the solids because of the fact that one gets the information about the bulk of the material rather than the surface one. In this paper we report, the measurement of the nonlinear absorption and refraction from the band gap tomore » half-band gap region of bulk of semiconductors in the direct and indirect band gap crystals with nanosecond laser. The measured theoretical calculated values of two-photon absorption coefficients ({beta}) and nonlinear refraction n{sub 2}({omega}) of direct band gap crystal match the earlier reported theoretical predictions. By making use of these theoretical calculated values, we have estimated {beta} and n{sub 2}({omega}) in the case of indirect band gap crystals. Low value of absorption coefficient in case of indirect band gap crystals have been attributed to phonon assisted transition while reduction in nonlinear refraction is due to the rise in saturation taking place in the absorption.« less

  17. High-Resolution Infrared and Electron-Diffraction Studies of Trimethylenecyclopropane ([3]-Radialene)

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

    Wright, Corey; Holmes, Joshua; Nibler, Joseph W.

    2013-05-16

    Combined high-resolution spectroscopic, electron-diffraction, and quantum theoretical methods are particularly advantageous for small molecules of high symmetry and can yield accurate structures that reveal subtle effects of electron delocalization on molecular bonds. The smallest of the radialene compounds, trimethylenecyclopropane, [3]-radialene, has been synthesized and examined in the gas phase by these methods. The first high-resolution infrared spectra have been obtained for this molecule of D3h symmetry, leading to an accurate B0 rotational constant value of 0.1378629(8) cm-1, within 0.5% of the value obtained from electronic structure calculations (density functional theory (DFT) B3LYP/cc-pVTZ). This result is employed in an analysis ofmore » electron-diffraction data to obtain the rz bond lengths (in Å): C-H = 1.072 (17), C-C = 1.437 (4), and C=C = 1.330 (4). The analysis does not lead to an accurate value of the HCH angle; however, from comparisons of theoretical and experimental angles for similar compounds, the theoretical prediction of 117.5° is believed to be reliable to within 2°. The effect of electron delocalization in radialene is to reduce the single C-C bond length by 0.07 Å compared to that in cyclopropane.« less

  18. On the emission coefficient of uranium plasmas.

    NASA Technical Reports Server (NTRS)

    Schneider, R. T.; Campbell, H. D.; Mack, J. M.

    1973-01-01

    The emission coefficient for uranium plasmas (temperature: 8000 K) was measured for the wavelength range from 1200 to 6000 A. The results were compared to theoretical calculations and other measurements. Reasonable agreement between theoretical predictions and our measurements was found in the region from 1200 to 2000 A. Although it was difficult to make absolute comparisons among the different reported measurements, considerable disagreement was found for the higher wavelength region. A short discussion regarding the overall comparisons is given, and final suggestions are made as to the most appropriate emission coefficient values to be used in future design calculations. The absorption coefficient for the same wavelength interval is also reported.

  19. Losses in radial inflow turbines

    NASA Technical Reports Server (NTRS)

    Khalil, I. M.; Tabakoff, W.; Hamed, A.

    1976-01-01

    A study was conducted to determine experimentally and theoretically the losses in radial inflow turbine nozzles. Extensive experimental data was obtained to investigate the flow behavior in a full-scale radial turbine stator annulus. A theoretical model to predict the losses in both the vaned and vaneless regions of the nozzle was developed. In this analysis, the interaction effects between the stator and the rotor are not considered. It was found that the losses incurred due to the end wall boundary layers can be significant, especially if they are characterized by a strong crossflow. The losses estimated using the analytical study are compared with the experimentally determined values.

  20. Calculation of the Lateral Stability of a Directly Coupled Tandem-Towed Fighter Airplane and Correlation with Experimental Data

    NASA Technical Reports Server (NTRS)

    Shanks, Robert E.

    1958-01-01

    A theoretical method is presented for predicting the dynamic lateral stability characteristics of an airplane towed in tandem by a much larger airplane. Values of period and time to damp to one-half amplitude and rolling motions calculated by an analog computer have been correlated with results of two experimental investigations conducted in the Langley free-flight tunnel which were part of a U.S. Air Force program (Project FICON) to develop a satisfactory arrangement by which a bomber could tow a parasite fighter. In general, the theoretical results agree with the experimental results.

  1. Study of inelastic e-Cd and e-Zn collisions

    NASA Astrophysics Data System (ADS)

    Piwinski, Mariusz; Klosowski, Lukasz; Dziczek, Darek; Chwirot, Stanislaw

    2016-09-01

    Electron-photon coincidence experiments are well known for providing more detailed information about electron-atom collision than any other technique. The Electron Impact Coherence Parameters (EICP) values obtained in such studies deliver the most complete characterization of the inelastic collision and allow for a verification of proposed theoretical models. We present the results of Stokes and EICP parameters characterising electronic excitation of the lowest singlet P-state of cadmium and zinc atoms for various collision energies. The experiments were performed using electron-photon coincidence technique in the coherence analysis version. The obtained data are presented and compared with existing CCC and RDWA theoretical predictions.

  2. Interferometric measurement of the 1S/sub 1/2/-2S/sub 1/2/ transition frequency in atomic hydrogen

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

    Barr, J.R.M.; Girkin, J.M.; Tolchard, J.M.

    The 1S/sub 1/2/-2S/sub 1/2/ transition frequency in atomic hydrogen has been interferometrically measured by comparison with a reference line in /sup 130/Te/sub 2/ by Doppler-free two-photon laser spectroscopy. The measured 1S/sub 1/2/-2S/sub 1/2/ transition frequency of 2 466 061 397(25) MHz is in good agreement with the theoretical predictions of Erickson modified to take account of recent measurements of the Rydberg constant. This measurement can be used to deduce a value for the ground-state Lamb shift and gives the result of 8182(25) MHz which compares with a value of 8173.248(81) MHz predicted by Erickson.

  3. Measuring self-esteem in context: the importance of stability of self-esteem in psychological functioning.

    PubMed

    Kernis, Michael H

    2005-12-01

    In this article, I report on a research program that has focused on the joint roles of stability and level of self-esteem in various aspects of psychological functioning. Stability of self-esteem refers to the magnitude of short-term fluctuations that people experience in their current, contextually based feelings of self-worth. In contrast, level of self-esteem refers to representations of people's general, or typical, feelings of self-worth. A considerable amount of research reveals that self-esteem stability has predictive value beyond the predictive value of self-esteem level. Moreover, considering self-esteem stability provides one way to distinguish fragile from secure forms of high self-esteem. Results from a number of studies are presented and theoretical implications are discussed.

  4. Simple model for piezoelectric ceramic/polymer 1-3 composites used in ultrasonic transducer applications.

    PubMed

    Chan, H W; Unsworth, J

    1989-01-01

    A theoretical model is presented for combining parameters of 1-3 ultrasonic composite materials in order to predict ultrasonic characteristics such as velocity, acoustic impedance, electromechanical coupling factor, and piezoelectric coefficients. Hence, the model allows the estimation of resonance frequencies of 1-3 composite transducers. This model has been extended to cover more material parameters, and they are compared to experimental results up to PZT volume fraction nu of 0.8. The model covers calculation of piezoelectric charge constants d(33) and d(31). Values are found to be in good agreement with experimental results obtained for PZT 7A/Araldite D 1-3 composites. The acoustic velocity, acoustic impedance, and electromechanical coupling factor are predicted and found to be close to the values determined experimentally.

  5. The Zig-zag Instability of Streamlined Bodies

    NASA Astrophysics Data System (ADS)

    Guillet, Thibault; Coux, Martin; Quere, David; Clanet, Christophe

    2017-11-01

    When a floating bluff body, like a sphere, impacts water with a vertical velocity, its trajectory is straight and the depth of its dive increases with its initial velocity. Even though we observe the same phenomenon at low impact speed for axisymmetric streamlined bodies, the trajectory is found to deviate from the vertical when the velocity overcomes a critical value. This instability results from a competition between the destabilizing torque of the lift and the stabilizing torque of the Archimede's force. Balancing these torques yields a prediction on the critical velocity above which the instability appears. This theoretical value is found to depend on the position of the gravity center of the projectile and predicts with a full agreement the behaviour observed in our different experiments. Project funded by DGA.

  6. Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene II. 3,3-Dimethyl-1,2-bis(trimethylsilyl)cyclopropene

    NASA Astrophysics Data System (ADS)

    Panchenko, Yu. N.; De Maré, G. R.; Abramenkov, A. V.; Baird, M. S.; Tverezovsky, V. V.; Nizovtsev, A. V.; Bolesov, I. G.

    2003-07-01

    The IR and Raman spectra of 3,3-dimethyl-1,2-bis(trimethylsilyl)cyclopropene (I) (synthesised using standard procedures) were measured in the liquid phase. Total geometry optimisation was performed at the HF/6-31G* level. The HF/6-31G*//HF/6-31G* quantum mechanical force field (QMFF) was calculated and used to determine the theoretical fundamental vibrational frequencies, their predicted IR intensities, Raman activities, and Raman depolarisation ratios. Using Pulay's scaling method and the theoretical molecular geometry, the QMFF of I was scaled by a set of scaling factors used previously for 3,3-dimethyl-1,2-bis(tert-butyl)cyclopropene (17 scale factors for a 105-dimensional problem). The scaled QMFF obtained was used to solve the vibrational problem. The quantum mechanical values of the Raman activities were converted to differential Raman cross sections. The figures for the experimental and theoretical Raman and IR spectra are presented. Assignments of the experimental vibrational spectra of I are given. They take into account the calculated potential energy distribution and the correlation between the estimations of the experimental IR and Raman intensities and Raman depolarisation ratios and the corresponding theoretical values (including Raman cross sections) calculated using the unscaled QMFF.

  7. Theoretical prediction of the impact of Auger recombination on charge collection from an ion track

    NASA Technical Reports Server (NTRS)

    Edmonds, Larry D.

    1991-01-01

    A recombination mechanism that significantly reduces charge collection from very dense ion tracks in silicon devices was postulated by Zoutendyk et al. The theoretical analysis presented here concludes that Auger recombination is such a mechanism and is of marginal importance for higher density tracks produced by 270-MeV krypton, but of major importance for higher density tracks. The analysis shows that recombination loss is profoundly affected by track diffusion. As the track diffuses, the density and recombination rate decrease so fast that the linear density (number of electron-hole pairs per unit length) approaches a non-zero limiting value as t yields infinity. Furthermore, the linear density is very nearly equal to this limiting value in a few picoseconds or less. When Auger recombination accompanies charge transport processes that have much longer time scales, it can be simulated by assigning a reduced linear energy transfer to the ion.

  8. Investigation of Universal Behavior in Symmetric Diblock Copolymer Melts

    NASA Astrophysics Data System (ADS)

    Medapuram, Pavani

    Coarse-grained theories of dense polymer liquids such as block copolymer melts predict a universal dependence of equilibrium properties on a few dimensionless parameters. For symmetric diblock copolymer melts, such theories predict a universal dependence on only chieN and N¯, where chie is an effective interaction parameter, N is the degree of polymerization, and N¯ is a measure of overlap. This thesis focuses on testing the universal behavior hypothesis by comparing results for various properties obtained from different coarse-grained simulation models to each other. Specifically, results from pairs of simulations of different models that have been designed to have matched values of N¯ are compared over a range of values of chiN. The use of vastly different simulation models allows us to cover a vast range of chi eN ≃ 200 - 8000 that includes most of the experimentally relevant range. Properties studied here include collective and single-chain correlations in the disordered phase, block and chain radii of gyration in the disordered phase, the value of chieN at the order-disorder transition (ODT), the free energy per chain, the latent heat of transition, the layer spacing, the composition profile, and compression modulus in the ordered phase. All results strongly support the universal scaling hypothesis, even for rather short chains, confirming that it is indeed possible to give an accurate universal description of simulation models that differ in many details. The underlying universality becomes apparent, however, only if data are analyzed using an adequate estimate of chie, which we obtained by fitting the structure factor S( q) in the disordered state to predictions of the recently developed renormalized one-loop (ROL) theory. The ROL theory is shown to provide an excellent description of the dependence of S(q on chain length and thermodynamic conditions for all models, even for very short chains, if we allow for the existence of a nonlinear dependence of the effective interaction parameter chie upon the strength of the AB repulsion. The results show that behavior near the ODT exhibits a different character at moderate and high values of N¯, with a crossover near N¯ ≃ 104. Within the range N¯ ≤sssim 104 studied in this work, the ordered and disordered phases near the ODT both contain strongly segregated domains of nearly pure A and B, in contrast to the assumption of weak segregation underlying the Fredrickson-Helfand (FH) theory. In this regime, the FH theory is inaccurate and substantially underestimates the value of chieN at the ODT. Results for the highest values of N¯ studied here agree reasonably well with FH predictions, suggesting that the theory may be accurate for N¯ gtrsim 104. Self-consistent field theory (SCFT) grossly underestimates (chieN)ODT for modest N¯ because it cannot describe strong correlations in the disordered phase. SCFT is found, however, to yield accurate predictions for several properties of the ordered lamellar phase. A detailed quantitative comparison of experimental results to theoretical predictions and obtained simulations results is also presented. Experimental results for structure factor obtained from small-angle neutron and X-ray scattering (SANS and SAXS) measurements are analyzed using methods closely analogous to those used to analyze simulation results. Peak scattering intensity results of different chain lengths of a AB pair are fitted to the ROL theory predictions in order to estimate the effective interaction parameter chi e(T) of the chemical system. The resulting chi e(T) estimates are used to obtain ODT values (chieN)ODT of different experimental systems, which we compare to the scaling law obtained from simulation results and to theoretical predictions. The results are largely consistent with the expected systematic decrease with increasing N¯ and lie closer to the simulations scaling law than to any theoretical prediction. These results confirm the overwhelming importance of fluctuation effects in systems with modest values of N¯ = 102 - 103, and the usefulness of coarse-grained simulations as a starting point for quantitative modeling.

  9. Bayesian Estimation of Thermonuclear Reaction Rates for Deuterium+Deuterium Reactions

    NASA Astrophysics Data System (ADS)

    Gómez Iñesta, Á.; Iliadis, C.; Coc, A.

    2017-11-01

    The study of d+d reactions is of major interest since their reaction rates affect the predicted abundances of D, 3He, and 7Li. In particular, recent measurements of primordial D/H ratios call for reduced uncertainties in the theoretical abundances predicted by Big Bang nucleosynthesis (BBN). Different authors have studied reactions involved in BBN by incorporating new experimental data and a careful treatment of systematic and probabilistic uncertainties. To analyze the experimental data, Coc et al. used results of ab initio models for the theoretical calculation of the energy dependence of S-factors in conjunction with traditional statistical methods based on χ 2 minimization. Bayesian methods have now spread to many scientific fields and provide numerous advantages in data analysis. Astrophysical S-factors and reaction rates using Bayesian statistics were calculated by Iliadis et al. Here we present a similar analysis for two d+d reactions, d(d, n)3He and d(d, p)3H, that has been translated into a total decrease of the predicted D/H value by 0.16%.

  10. Mixed Model Methods for Genomic Prediction and Variance Component Estimation of Additive and Dominance Effects Using SNP Markers

    PubMed Central

    Da, Yang; Wang, Chunkao; Wang, Shengwen; Hu, Guo

    2014-01-01

    We established a genomic model of quantitative trait with genomic additive and dominance relationships that parallels the traditional quantitative genetics model, which partitions a genotypic value as breeding value plus dominance deviation and calculates additive and dominance relationships using pedigree information. Based on this genomic model, two sets of computationally complementary but mathematically identical mixed model methods were developed for genomic best linear unbiased prediction (GBLUP) and genomic restricted maximum likelihood estimation (GREML) of additive and dominance effects using SNP markers. These two sets are referred to as the CE and QM sets, where the CE set was designed for large numbers of markers and the QM set was designed for large numbers of individuals. GBLUP and associated accuracy formulations for individuals in training and validation data sets were derived for breeding values, dominance deviations and genotypic values. Simulation study showed that GREML and GBLUP generally were able to capture small additive and dominance effects that each accounted for 0.00005–0.0003 of the phenotypic variance and GREML was able to differentiate true additive and dominance heritability levels. GBLUP of the total genetic value as the summation of additive and dominance effects had higher prediction accuracy than either additive or dominance GBLUP, causal variants had the highest accuracy of GREML and GBLUP, and predicted accuracies were in agreement with observed accuracies. Genomic additive and dominance relationship matrices using SNP markers were consistent with theoretical expectations. The GREML and GBLUP methods can be an effective tool for assessing the type and magnitude of genetic effects affecting a phenotype and for predicting the total genetic value at the whole genome level. PMID:24498162

  11. Mixed model methods for genomic prediction and variance component estimation of additive and dominance effects using SNP markers.

    PubMed

    Da, Yang; Wang, Chunkao; Wang, Shengwen; Hu, Guo

    2014-01-01

    We established a genomic model of quantitative trait with genomic additive and dominance relationships that parallels the traditional quantitative genetics model, which partitions a genotypic value as breeding value plus dominance deviation and calculates additive and dominance relationships using pedigree information. Based on this genomic model, two sets of computationally complementary but mathematically identical mixed model methods were developed for genomic best linear unbiased prediction (GBLUP) and genomic restricted maximum likelihood estimation (GREML) of additive and dominance effects using SNP markers. These two sets are referred to as the CE and QM sets, where the CE set was designed for large numbers of markers and the QM set was designed for large numbers of individuals. GBLUP and associated accuracy formulations for individuals in training and validation data sets were derived for breeding values, dominance deviations and genotypic values. Simulation study showed that GREML and GBLUP generally were able to capture small additive and dominance effects that each accounted for 0.00005-0.0003 of the phenotypic variance and GREML was able to differentiate true additive and dominance heritability levels. GBLUP of the total genetic value as the summation of additive and dominance effects had higher prediction accuracy than either additive or dominance GBLUP, causal variants had the highest accuracy of GREML and GBLUP, and predicted accuracies were in agreement with observed accuracies. Genomic additive and dominance relationship matrices using SNP markers were consistent with theoretical expectations. The GREML and GBLUP methods can be an effective tool for assessing the type and magnitude of genetic effects affecting a phenotype and for predicting the total genetic value at the whole genome level.

  12. Estimation of percentage body fat by dual-energy x-ray absorptiometry: evaluation by in vivo human elemental composition

    PubMed Central

    Wang, ZiMian; Heymsfield, Steven B; Chen, Zhao; Zhu, Shankuan; Pierson, Richard N

    2010-01-01

    Dual-energy x-ray absorptiometry (DXA) is widely applied for estimating body fat. The percentage of body mass as fat (%fat) is predicted from a DXA-estimated RST value defined as the ratio of soft tissue attenuation at two photon energies (e.g., 40 keV and 70 keV). Theoretically, the RST concept depends on the mass of each major element in the human body. The DXA RST values, however, have never been fully evaluated by measured human elemental composition. The present investigation evaluated the DXA RST value by the total body mass of 11 major elements and the DXA %fat by the five-component (5C) model, respectively. Six elements (i.e. C, N, Na, P, Cl and Ca) were measured by in vivo neutron activation analysis, and potassium (i.e. K) by whole-body 40K counting in 27 healthy adults. Models were developed for predicting the total body mass of four additional elements (i.e. H, O, Mg and S). The elemental content of soft tissue, after correction for bone mineral elements, was used to predict the RST values. The DXA RST values were strongly associated with the RST values predicted from elemental content (r = 0.976, P < 0.001), although there was a tendency for the elemental-predicted RST to systematically exceed the DXA-measured RST (mean ± SD, 1.389 ± 0.024 versus 1.341 ± 0.024). DXA-estimated %fat was strongly associated with 5C %fat (24.4 ± 12.0% versus 24.9 ± 11.1%, r = 0.983, P < 0.001). DXA RST evaluated by in vivo elemental composition, and the present study supports the underlying physical concept and accuracy of the DXA method for estimating %fat. PMID:20393230

  13. Air-Parcel Residence Times Within Forest Canopies

    NASA Astrophysics Data System (ADS)

    Gerken, Tobias; Chamecki, Marcelo; Fuentes, Jose D.

    2017-10-01

    We present a theoretical model, based on a simple model of turbulent diffusion and first-order chemical kinetics, to determine air-parcel residence times and the out-of-canopy export of reactive gases emitted within forest canopies under neutral conditions. Theoretical predictions of the air-parcel residence time are compared to values derived from large-eddy simulation for a range of canopy architectures and turbulence levels under neutral stratification. Median air-parcel residence times range from a few sec in the upper canopy to approximately 30 min near the ground and the distribution of residence times is skewed towards longer times in the lower canopy. While the predicted probability density functions from the theoretical model and large-eddy simulation are in good agreement with each other, the theoretical model requires only information on canopy height and eddy diffusivities inside the canopy. The eddy-diffusivity model developed additionally requires the friction velocity at canopy top and a parametrized profile of the standard deviation of vertical velocity. The theoretical model of air-parcel residence times is extended to include first-order chemical reactions over a range of of Damköhler numbers ( Da) characteristic of plant-emitted hydrocarbons. The resulting out-of-canopy export fractions range from near 1 for Da =10^{-3} to less than 0.3 at Da = 10. These results highlight the necessity for dense and tall forests to include the impacts of air-parcel residence times when calculating the out-of-canopy export fraction for reactive trace gases.

  14. Comparison of experimentally and theoretically determined radiation characteristics of photosynthetic microorganisms

    NASA Astrophysics Data System (ADS)

    Kandilian, Razmig; Pruvost, Jérémy; Artu, Arnaud; Lemasson, Camille; Legrand, Jack; Pilon, Laurent

    2016-05-01

    This paper aims to experimentally and directly validate a recent theoretical method for predicting the radiation characteristics of photosynthetic microorganisms. Such predictions would facilitate light transfer analysis in photobioreactors (PBRs) to control their operation and to maximize their production of biofuel and other high-value products. The state of the art experimental method can be applied to microorganisms of any shape and inherently accounts for their non-spherical and heterogeneous nature. On the other hand, the theoretical method treats the microorganisms as polydisperse homogeneous spheres with some effective optical properties. The absorption index is expressed as the weighted sum of the pigment mass absorption cross-sections and the refractive index is estimated based on the subtractive Kramers-Kronig relationship given an anchor refractive index and wavelength. Here, particular attention was paid to green microalgae Chlamydomonas reinhardtii grown under nitrogen-replete and nitrogen-limited conditions and to Chlorella vulgaris grown under nitrogen-replete conditions. First, relatively good agreement was found between the two methods for determining the mass absorption and scattering cross-sections and the asymmetry factor of both nitrogen-replete and nitrogen-limited C. reinhardtii with the proper anchor point. However, the homogeneous sphere approximation significantly overestimated the absorption cross-section of C. vulgaris cells. The latter were instead modeled as polydisperse coated spheres consisting of an absorbing core containing pigments and a non-absorbing but strongly refracting wall made of sporopollenin. The coated sphere approximation gave good predictions of the experimentally measured integral radiation characteristics of C. vulgaris. In both cases, the homogeneous and coated sphere approximations predicted resonance in the scattering phase function that were not observed experimentally. However, these approximations were sufficiently accurate to predict the fluence rate and local rate of photon absorption in PBRs.

  15. Predictive capabilities of statistical learning methods for lung nodule malignancy classification using diagnostic image features: an investigation using the Lung Image Database Consortium dataset

    NASA Astrophysics Data System (ADS)

    Hancock, Matthew C.; Magnan, Jerry F.

    2017-03-01

    To determine the potential usefulness of quantified diagnostic image features as inputs to a CAD system, we investigate the predictive capabilities of statistical learning methods for classifying nodule malignancy, utilizing the Lung Image Database Consortium (LIDC) dataset, and only employ the radiologist-assigned diagnostic feature values for the lung nodules therein, as well as our derived estimates of the diameter and volume of the nodules from the radiologists' annotations. We calculate theoretical upper bounds on the classification accuracy that is achievable by an ideal classifier that only uses the radiologist-assigned feature values, and we obtain an accuracy of 85.74 (+/-1.14)% which is, on average, 4.43% below the theoretical maximum of 90.17%. The corresponding area-under-the-curve (AUC) score is 0.932 (+/-0.012), which increases to 0.949 (+/-0.007) when diameter and volume features are included, along with the accuracy to 88.08 (+/-1.11)%. Our results are comparable to those in the literature that use algorithmically-derived image-based features, which supports our hypothesis that lung nodules can be classified as malignant or benign using only quantified, diagnostic image features, and indicates the competitiveness of this approach. We also analyze how the classification accuracy depends on specific features, and feature subsets, and we rank the features according to their predictive power, statistically demonstrating the top four to be spiculation, lobulation, subtlety, and calcification.

  16. Neuronal Reward and Decision Signals: From Theories to Data

    PubMed Central

    Schultz, Wolfram

    2015-01-01

    Rewards are crucial objects that induce learning, approach behavior, choices, and emotions. Whereas emotions are difficult to investigate in animals, the learning function is mediated by neuronal reward prediction error signals which implement basic constructs of reinforcement learning theory. These signals are found in dopamine neurons, which emit a global reward signal to striatum and frontal cortex, and in specific neurons in striatum, amygdala, and frontal cortex projecting to select neuronal populations. The approach and choice functions involve subjective value, which is objectively assessed by behavioral choices eliciting internal, subjective reward preferences. Utility is the formal mathematical characterization of subjective value and a prime decision variable in economic choice theory. It is coded as utility prediction error by phasic dopamine responses. Utility can incorporate various influences, including risk, delay, effort, and social interaction. Appropriate for formal decision mechanisms, rewards are coded as object value, action value, difference value, and chosen value by specific neurons. Although all reward, reinforcement, and decision variables are theoretical constructs, their neuronal signals constitute measurable physical implementations and as such confirm the validity of these concepts. The neuronal reward signals provide guidance for behavior while constraining the free will to act. PMID:26109341

  17. Experimental test of the PCAC-hypothesis in charged current neutrino and antineutrino interactions on protons

    NASA Astrophysics Data System (ADS)

    Jones, G. T.; Jones, R. W. L.; Kennedy, B. W.; O'Neale, S. W.; Klein, H.; Morrison, D. R. O.; Schmid, P.; Wachsmuth, H.; Miller, D. B.; Mobayyen, M. M.; Wainstein, S.; Aderholz, M.; Hoffmann, E.; Katz, U. F.; Kern, J.; Schmitz, N.; Wittek, W.; Allport, P.; Myatt, G.; Radojicic, D.; Bullock, F. W.; Burke, S.

    1987-03-01

    Data obtained with the bubble chamber BEBC at CERN are used for the first significant test of Adler's prediction for the neutrino and antineutrino-proton scattering cross sections at vanishing four-momentum transfer squared Q 2. An Extended Vector Meson Dominance Model (EVDM) is applied to extrapolate Adler's prediction to experimentally accessible values of Q 2. The data show good agreement with Adler's prediction for Q 2→0 thus confirming the PCAC hypothesis in the kinematical region of high leptonic energy transfer ν>2 GeV. The good agreement of the data with the theoretical predictions also at higher Q 2, where the EVDM terms are dominant, also supports this model. However, an EVDM calculation without PCAC is clearly ruled out by the data.

  18. A physically-based method for predicting peak discharge of floods caused by failure of natural and constructed earthen dams

    USGS Publications Warehouse

    Walder, J.S.; O'Connor, J. E.; Costa, J.E.; ,

    1997-01-01

    We analyse a simple, physically-based model of breach formation in natural and constructed earthen dams to elucidate the principal factors controlling the flood hydrograph at the breach. Formation of the breach, which is assumed trapezoidal in cross-section, is parameterized by the mean rate of downcutting, k, the value of which is constrained by observations. A dimensionless formulation of the model leads to the prediction that the breach hydrograph depends upon lake shape, the ratio r of breach width to depth, the side slope ?? of the breach, and the parameter ?? = (V.D3)(k/???gD), where V = lake volume, D = lake depth, and g is the acceleration due to gravity. Calculations show that peak discharge Qp depends weakly on lake shape r and ??, but strongly on ??, which is the product of a dimensionless lake volume and a dimensionless erosion rate. Qp(??) takes asymptotically distinct forms depending on whether < ??? 1 or < ??? 1. Theoretical predictions agree well with data from dam failures for which k could be reasonably estimated. The analysis provides a rapid and in many cases graphical way to estimate plausible values of Qp at the breach.We analyze a simple, physically-based model of breach formation in natural and constructed earthen dams to elucidate the principal factors controlling the flood hydrograph at the breach. Formation of the breach, which is assumed trapezoidal in cross-section, is parameterized by the mean rate of downcutting, k, the value of which is constrained by observations. A dimensionless formulation of the model leads to the prediction that the breach hydrograph depends upon lake shape, the ratio r of breach width to depth, the side slope ?? of the breach, and the parameter ?? = (V/D3)(k/???gD), where V = lake volume, D = lake depth, and g is the acceleration due to gravity. Calculations show that peak discharge Qp depends weakly on lake shape r and ??, but strongly on ??, which is the product of a dimensionless lake volume and a dimensionless erosion rate. Qp(??) takes asymptotically distinct forms depending on whether ?????1 or ?????1. Theoretical predictions agree well with data from dam failures for which k could be reasonably estimated. The analysis provides a rapid and in many cases graphical way to estimate plausible values of Qp at the breach.

  19. Theoretical Analysis of Penalized Maximum-Likelihood Patlak Parametric Image Reconstruction in Dynamic PET for Lesion Detection.

    PubMed

    Yang, Li; Wang, Guobao; Qi, Jinyi

    2016-04-01

    Detecting cancerous lesions is a major clinical application of emission tomography. In a previous work, we studied penalized maximum-likelihood (PML) image reconstruction for lesion detection in static PET. Here we extend our theoretical analysis of static PET reconstruction to dynamic PET. We study both the conventional indirect reconstruction and direct reconstruction for Patlak parametric image estimation. In indirect reconstruction, Patlak parametric images are generated by first reconstructing a sequence of dynamic PET images, and then performing Patlak analysis on the time activity curves (TACs) pixel-by-pixel. In direct reconstruction, Patlak parametric images are estimated directly from raw sinogram data by incorporating the Patlak model into the image reconstruction procedure. PML reconstruction is used in both the indirect and direct reconstruction methods. We use a channelized Hotelling observer (CHO) to assess lesion detectability in Patlak parametric images. Simplified expressions for evaluating the lesion detectability have been derived and applied to the selection of the regularization parameter value to maximize detection performance. The proposed method is validated using computer-based Monte Carlo simulations. Good agreements between the theoretical predictions and the Monte Carlo results are observed. Both theoretical predictions and Monte Carlo simulation results show the benefit of the indirect and direct methods under optimized regularization parameters in dynamic PET reconstruction for lesion detection, when compared with the conventional static PET reconstruction.

  20. Cognitive attributes and aesthetic preferences in assessment and differentiation of landscapes.

    PubMed

    Sevenant, Marjanne; Antrop, Marc

    2009-07-01

    The increasing pace and scale of landscape changes involve objective measurements in order to estimate the effects of changes on people's landscape preferences in a meaningful way. In the literature, some attempts have been made to provide a more conceptual base related to landscape preferences. These concepts and their indicators need to be tested empirically in different contexts and landscape types. In the present study, different items related to theoretical concepts of both aesthetic preference and cognitive rating were examined. They were combined in an in situ questionnaire, which was conducted among undergraduate students in geography during two different field excursions. Stimuli consisted of 11 landscape vistas selected during the excursions. All vistas represent rather rural landscapes but they vary with regard to relief, degree of urbanisation, and degree of agricultural land use. Statistical analysis of all data yielded significant correlations between aesthetic and cognitive ratings. However, these correlations did not appear to be very strong. When considering landscape vistas separately, the relations between all cognitive ratings seemed to vary. Further, not all cognitive aspects had an equal predicting value for aesthetic preference. Moreover, this predicting value appeared to vary between different landscape vistas. The groups of interrelated cognitive aspects could not be associated consistently with theoretical concepts. The results demonstrated the inconsistencies existing between the contents of the theoretical concepts and the indicators found within the landscape. The findings argued for the necessity to distinguish between different ratings and landscape types instead of using unitary preference measures and generalized data when studying landscape preference.

  1. The Nature and Predictive Value of Mothers’ Beliefs Regarding Infants’ and Toddlers’ TV/Video Viewing: Applying the Integrative Model of Behavioral Prediction

    PubMed Central

    Vaala, Sarah E.

    2014-01-01

    Viewing television and video programming has become a normative behavior among US infants and toddlers. Little is understood about parents’ decision-making about the extent of their young children’s viewing, though numerous organizations are interested in reducing time spent viewing among infants and toddlers. Prior research has examined parents’ belief in the educational value of TV/videos for young children and the predictive value of this belief for understanding infant/toddler viewing rates, though other possible salient beliefs remain largely unexplored. This study employs the integrative model of behavioral prediction (Fishbein & Ajzen, 2010) to examine 30 maternal beliefs about infants’ and toddlers’ TV/video viewing which were elicited from a prior sample of mothers. Results indicate that mothers tend to hold more positive than negative beliefs about the outcomes associated with young children’s TV/video viewing, and that the nature of the aggregate set of beliefs is predictive of their general attitudes and intentions to allow their children to view, as well as children’s estimated viewing rates. Analyses also uncover multiple dimensions within the full set of beliefs, which explain more variance in mothers’ attitudes and intentions and children’s viewing than the uni-dimensional index. The theoretical and practical implications of the findings are discussed. PMID:25431537

  2. Task value profiles across subjects and aspirations to physical and IT-related sciences in the United States and Finland.

    PubMed

    Chow, Angela; Eccles, Jacquelynne S; Salmela-Aro, Katariina

    2012-11-01

    Two independent studies were conducted to extend previous research by examining the associations between task value priority patterns across school subjects and aspirations toward the physical and information technology- (IT-) related sciences. Study 1 measured task values of a sample of 10th graders in the United States (N = 249) across (a) physics and chemistry, (b) math, and (c) English. Study 2 measured task values of a sample of students in the second year of high school in Finland (N = 351) across (a) math and science, (b) Finnish, and (c) the arts and physical education. In both studies, students were classified into groups according to how they ranked math and science in relation to the other subjects. Regression analyses indicated that task value group membership significantly predicted subsequent aspirations toward physical and IT-related sciences measured 1-2 years later. The task value groups who placed the highest priority on math and science were significantly more likely to aspire to physical and IT-related sciences than were the other groups. These findings provide support for the theoretical assumption regarding the predictive role of intraindividual hierarchical patterns of task values for subsequent preferences and choices suggested by the Eccles [Parsons] (1983) expectancy-value model.

  3. Reward rate optimization in two-alternative decision making: empirical tests of theoretical predictions.

    PubMed

    Simen, Patrick; Contreras, David; Buck, Cara; Hu, Peter; Holmes, Philip; Cohen, Jonathan D

    2009-12-01

    The drift-diffusion model (DDM) implements an optimal decision procedure for stationary, 2-alternative forced-choice tasks. The height of a decision threshold applied to accumulating information on each trial determines a speed-accuracy tradeoff (SAT) for the DDM, thereby accounting for a ubiquitous feature of human performance in speeded response tasks. However, little is known about how participants settle on particular tradeoffs. One possibility is that they select SATs that maximize a subjective rate of reward earned for performance. For the DDM, there exist unique, reward-rate-maximizing values for its threshold and starting point parameters in free-response tasks that reward correct responses (R. Bogacz, E. Brown, J. Moehlis, P. Holmes, & J. D. Cohen, 2006). These optimal values vary as a function of response-stimulus interval, prior stimulus probability, and relative reward magnitude for correct responses. We tested the resulting quantitative predictions regarding response time, accuracy, and response bias under these task manipulations and found that grouped data conformed well to the predictions of an optimally parameterized DDM.

  4. Chaos and Order in Weakly Coupled Systems of Nonlinear Oscillators

    NASA Astrophysics Data System (ADS)

    Bruhn, B.

    1987-01-01

    We consider in this paper perturbations of two degree of freedom Hamiltonian systems which contain periodic and heteroclinic orbits. The Melnikov-Keener condition is used to proof the existence of horseshoes in the dynamics. The same condition is applied to prove a high degree of order in the motion of the swinging Atwood's machine. For some selected parameter values the theoretical predictions are checked by numerical calculations.

  5. Ammonia-hydrogen bromide and ammonia-hydrogen iodide complexes: anion photoelectron and ab initio studies.

    PubMed

    Eustis, S N; Whiteside, A; Wang, D; Gutowski, M; Bowen, K H

    2010-01-28

    The ammonia-hydrogen bromide and ammonia-hydrogen iodide, anionic heterodimers were studied by anion photoelectron spectroscopy. In complementary studies, these anions and their neutral counterparts were also investigated via ab initio theory at the coupled cluster level. In both systems, neutral NH(3)...HX dimers were predicted to be linear, hydrogen-bonded complexes, whereas their anionic dimers were found to be proton-transferred species of the form, (NH(4)(+)X(-))(-). Both experimentally measured and theoretically predicted vertical detachment energies (VDE) are in excellent agreement for both systems, with values for (NH(4)(+)Br(-))(-) being 0.65 and 0.67 eV, respectively, and values for (NH(4)(+)I(-))(-) being 0.77 and 0.81 eV, respectively. These systems are discussed in terms of our previous study of (NH(4)(+)Cl(-))(-).

  6. Measurement of the Angular Distribution of the Electron from $$W \\to e + \

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

    Ramos, Manuel Martin

    1996-10-01

    The goal of this thesis is to scan the extensive literature dealing with the properties of the W and Z bosons. Iit is clear that, besides the measurements confirming the weak interactions theory, no specific work related to the angular distributions of the emerging particles from the leptonic decay of the boson has been done. The aim of the work is to obtain experimentally the values of α 2, as function of the transverse momentum of the W, that appear in the expression 0.3 and to compare the values obtained with the theoretical predictions.

  7. Positron annihilation lifetime and photoluminescence studies on single crystalline ZnO

    NASA Astrophysics Data System (ADS)

    Sarkar, A.; Chakrabarti, Mahuya; Ray, S. K.; Bhowmick, D.; Sanyal, D.

    2011-04-01

    The room temperature positron annihilation lifetime for single crystalline ZnO has been measured as 164 ± 1 ps. The single component lifetime value is very close to but higher than the theoretically predicted value of ~ 154 ps. Photoluminescence study (at 10 K) indicates the presence of hydrogen and other defects, mainly acceptor related, in the crystal. Defects related to a lower open volume than zinc vacancies, presumably a complex with two hydrogen atoms, are the major trapping sites in the sample. The bulk positron lifetime in ZnO is expected to be a little less than 164 ps.

  8. Positron annihilation lifetime and photoluminescence studies on single crystalline ZnO.

    PubMed

    Sarkar, A; Chakrabarti, Mahuya; Ray, S K; Bhowmick, D; Sanyal, D

    2011-04-20

    The room temperature positron annihilation lifetime for single crystalline ZnO has been measured as 164 ± 1 ps. The single component lifetime value is very close to but higher than the theoretically predicted value of ~154 ps. Photoluminescence study (at 10 K) indicates the presence of hydrogen and other defects, mainly acceptor related, in the crystal. Defects related to a lower open volume than zinc vacancies, presumably a complex with two hydrogen atoms, are the major trapping sites in the sample. The bulk positron lifetime in ZnO is expected to be a little less than 164 ps.

  9. Superconductor-Metal-Insulator transition in two dimensional Ta thin Films

    NASA Astrophysics Data System (ADS)

    Park, Sun-Gyu; Kim, Eunseong

    2013-03-01

    Superconductor-insulator transition has been induced by tuning film thickness or magnetic field. Recent electrical transport measurements of MoGe, Bi, Ta thin films revealed an interesting intermediate metallic phase which intervened superconducting and insulating phases at certain range of magnetic field. Especially, Ta thin films show the characteristic IV behavior at each phase and the disorder tuned intermediate metallic phase [Y. Li, C. L. Vicente, and J. Yoon, Physical Review B 81, 020505 (2010)]. This unexpected metallic phase can be interpreted as a consequence of vortex motion or contribution of fermionic quasiparticles. In this presentation, we report the scaling behavior during the transitions in Ta thin film as well as the transport measurements in various phases. Critical exponents v and z are obtained in samples with wide ranges of disorder. These results reveal new universality class appears when disorder exceeds a critical value. Dynamical exponent z of Superconducting sample is found to be 1, which is consistent with theoretical prediction of unity. z in a metallic sample is suddenly increased to be approximately 2.5. This critical exponent is much larger than the value found in other system and theoretical prediction. We gratefully acknowledge the financial support by the National Research Foundation of Korea through the Creative Research Initiatives.

  10. Fatigue crack growth theory and experiment: A comparative analysis

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

    Sananda, K.

    A number of theoretical models have been proposed in the literature which explain the second or the fourth power dependence of fatigue crack growth rate on ..delta..K, the stress intensity factor range in the Paris-Erdogan relation da/dN = C ..delta..K /SUP m/ . All of these models pertain to the intermediate range of crack growth rates where the m values are relatively low in the range of 2 to 4. The values of m for many metals and alloys can be much larger than 4 at near threshold crack growth rates or at stress intensities close to the fast fracture,more » and in some cases throughout the range of ..delta..K when the faceted mode of crack growth occurs. For such cases, the models appear to have no relevance. In this report predictions of different theoretical models are critically examined in comparison to experimentally determined crack growth rates in a MA 956, oxide dispersion strengthened alloy. Cumulative damage models predict crack growth rates reasonably well except in the range where ductile striations are observed. Lack of agreement with any particular model in this range is related to the fact that at different regions across the specimen thickness different mechanisms, either plastic blunting or cumulative damage, control the crack growth.« less

  11. Remarkable influence of slack on the vibration of a single-walled carbon nanotube resonator

    NASA Astrophysics Data System (ADS)

    Ning, Zhiyuan; Fu, Mengqi; Wu, Gongtao; Qiu, Chenguang; Shu, Jiapei; Guo, Yao; Wei, Xianlong; Gao, Song; Chen, Qing

    2016-04-01

    We for the first time quantitatively investigate experimentally the remarkable influence of slack on the vibration of a single-walled carbon nanotube (SWCNT) resonator with a changeable channel length fabricated in situ inside a scanning electron microscope, compare the experimental results with the theoretical predictions calculated from the measured geometric and mechanical parameters of the same SWCNT, and find the following novel points. We demonstrate experimentally that as the slack s is increased from about zero to 1.8%, the detected vibration transforms from single-mode to multimode vibration, and the gate-tuning ability gradually attenuates for all the vibration modes. The quadratic tuning coefficient α decreases linearly with when the gate voltage Vdcg is small and the nanotube resonator operates in the beam regime. The linear tuning coefficient γ decreases linearly with when Vdcg has an intermediate value and the nanotube resonator operates in the catenary regime. The calculated α and γ fit the experimental values of the even in-plane mode reasonably well. As the slack is increased, the quality factor Q of the resonator linearly goes up, but the increase is far less steep than that predicted by the previous theoretical study. Our results are important to understand and design resonators based on CNT and other nanomaterials.

  12. Development and fabrication of improved Schottky power diodes

    NASA Technical Reports Server (NTRS)

    Cordes, L. F.; Garfinkel, M.; Taft, E. A.

    1975-01-01

    Reproducible methods for the fabrication of silicon Schottky diodes have been developed for tungsten, aluminum, conventional platinum silicide, and low temperature platinum silicide. Barrier heights and barrier lowering under reverse bias have been measured, permitting the accurate prediction of forward and reverse diode characteristics. Processing procedures have been developed that permit the fabrication of large area (about 1 sq cm) mesageometry power Schottky diodes with forward and reverse characteristics that approach theoretical values. A theoretical analysis of the operation of bridge rectifier circuits has been performed, which indicates the ranges of frequency and voltage for which Schottky rectifiers are preferred to p-n junctions. Power Schottky rectifiers have been fabricated and tested for voltage ratings up to 140 volts.

  13. Efflorescence relative humidity for ammonium sulfate particles.

    PubMed

    Gao, Yonggang; Chen, Shing Bor; Yu, Liya E

    2006-06-22

    The classical homogeneous nucleation theory was employed to calculate the efflorescence relative humidity (ERH) of airborne ammonium sulfate particles with a wide size range (8 nm to 17 microm) at room temperature. The theoretical predictions are in good agreement with the experimentally measured values. When the ammonium sulfate particle is decreased in size, the ERH first decreases, reaches a minimum around 30% for particle diameter equal to about 30 nm, and then increases. It is for the first time that the Kelvin effect is theoretically verified to substantially affect the ERH of ammonium sulfate particles smaller than 30 nm, while the aerosol size is the dominant factor affecting the efflorescent behavior of ammonium sulfate particles larger than 50 nm.

  14. Multi-allelic haplotype model based on genetic partition for genomic prediction and variance component estimation using SNP markers.

    PubMed

    Da, Yang

    2015-12-18

    The amount of functional genomic information has been growing rapidly but remains largely unused in genomic selection. Genomic prediction and estimation using haplotypes in genome regions with functional elements such as all genes of the genome can be an approach to integrate functional and structural genomic information for genomic selection. Towards this goal, this article develops a new haplotype approach for genomic prediction and estimation. A multi-allelic haplotype model treating each haplotype as an 'allele' was developed for genomic prediction and estimation based on the partition of a multi-allelic genotypic value into additive and dominance values. Each additive value is expressed as a function of h - 1 additive effects, where h = number of alleles or haplotypes, and each dominance value is expressed as a function of h(h - 1)/2 dominance effects. For a sample of q individuals, the limit number of effects is 2q - 1 for additive effects and is the number of heterozygous genotypes for dominance effects. Additive values are factorized as a product between the additive model matrix and the h - 1 additive effects, and dominance values are factorized as a product between the dominance model matrix and the h(h - 1)/2 dominance effects. Genomic additive relationship matrix is defined as a function of the haplotype model matrix for additive effects, and genomic dominance relationship matrix is defined as a function of the haplotype model matrix for dominance effects. Based on these results, a mixed model implementation for genomic prediction and variance component estimation that jointly use haplotypes and single markers is established, including two computing strategies for genomic prediction and variance component estimation with identical results. The multi-allelic genetic partition fills a theoretical gap in genetic partition by providing general formulations for partitioning multi-allelic genotypic values and provides a haplotype method based on the quantitative genetics model towards the utilization of functional and structural genomic information for genomic prediction and estimation.

  15. Changes in Ultrasonic Velocity from Fluid Substitution, Calculated with Laboratory Methods, Digital Rock Physics, and Biot Theory

    NASA Astrophysics Data System (ADS)

    Goldfarb, E. J.; Ikeda, K.; Tisato, N.

    2017-12-01

    Seismic and ultrasonic velocities of rocks are function of several variables including fluid saturation and type. Understanding the effect of each variable on elastic waves can be valuable when using seismic methods for subsurface modeling. Fluid type and saturation are of specific interest to volcanology, water, and hydrocarbon exploration. Laboratory testing is often employed to understand the effects of fluids on elastic waves. However, laboratory testing is expensive and time consuming. It normally requires cutting rare samples into regular shapes. Fluid injection can also destroy specimens as removing the fluid after testing can prove difficult. Another option is theoretical modeling, which can be used to predict the effect of fluids on elastic properties, but it is often inaccurate. Alternatively, digital rock physics (DRP) can be used to investigate the effect of fluid substitution. DRP has the benefit of being non invasive, as it does not require regular sample shapes or fluid injection. Here, we compare the three methods for dry and saturated Berea sandstone to test the reliability of DRP. First, ultrasonic velocities were obtained from laboratory testing. Second, for comparison, we used a purely theoretical approach - i.e., Hashin-Shtrikman and Biot theory - to estimate the wave speeds at dry and wet conditions. Third, we used DRP. The dry sample was scanned with micro Computed Tomography (µCT), and a three dimensional (3D) array was recorded. We employed a segmentation-less method to convert each 3D array value to density, porosity, elastic moduli, and wave speeds. Wave propagation was simulated numerically at similar frequency as the laboratory. To simulate fluid substitution, we numerically substituted air values for water and repeated the simulation. The results from DRP yielded similar velocities to the laboratory, and accurately predicted the velocity change from fluid substitution. Theoretical modeling could not accurately predict velocity, and under-predicted the velocity change from fluid substitution. The mathematical approach proved to be a poor comparison for the laboratory measurement. DRP proved to be effective, and could be used in future with drill cuttings, perhaps to limit the use of expensive cores. DRP could also limit the requirement for physically testing fluid substitution.

  16. Estimation of critical supersaturation solubility ratio for predicting diameters of dry particles prepared by air-jet atomization of solutions.

    PubMed

    Sapra, Mahak; Ugrani, Suraj; Mayya, Y S; Venkataraman, Chandra

    2017-08-15

    Air-jet atomization of solution into droplets followed by controlled drying is increasingly being used for producing nanoparticles for drug delivery applications. Nanoparticle size is an important parameter that influences the stability, bioavailability and efficacy of the drug. In air-jet atomization technique, dry particle diameters are generally predicted by using solute diffusion models involving the key concept of critical supersaturation solubility ratio (Sc) that dictates the point of crust formation within the droplet. As no reliable method exists to determine this quantity, the present study proposes an aerosol based method to determine Sc for a given solute-solvent system and process conditions. The feasibility has been demonstrated by conducting experiments for stearic acid in ethanol and chloroform as well as for anti-tubercular drug isoniazid in ethanol. Sc values were estimated by combining the experimentally observed particle and droplet diameters with simulations from a solute diffusion model. Important findings of the study were: (i) the measured droplet diameters systematically decreased with increasing precursor concentration (ii) estimated Sc values were 9.3±0.7, 13.3±2.4 and 18±0.8 for stearic acid in chloroform, stearic acid and isoniazid in ethanol respectively (iii) experimental results pointed at the correct interfacial tension pre-factor to be used in theoretical estimates of Sc and (iv) results showed a consistent evidence for the existence of induction time delay between the attainment of theoretical Sc and crust formation. The proposed approach has been validated by testing its predictive power for a challenge concentration against experimental data. The study not only advances spray-drying technique by establishing an aerosol based approach to determine Sc, but also throws considerable light on the interfacial processes responsible for solid-phase formation in a rapidly supersaturating system. Until satisfactory theoretical formulae for predicting CSS are developed, the present approach appears to offer the best option for engineering nanoparticle size through solute diffusion models. Copyright © 2017 Elsevier Inc. All rights reserved.

  17. Reference-dependent risk sensitivity as rational inference.

    PubMed

    Denrell, Jerker C

    2015-07-01

    Existing explanations of reference-dependent risk sensitivity attribute it to cognitive imperfections and heuristic choice processes. This article shows that behavior consistent with an S-shaped value function could be an implication of rational inferences about the expected values of alternatives. Theoretically, I demonstrate that even a risk-neutral Bayesian decision maker, who is uncertain about the reliability of observations, should use variability in observed outcomes as a predictor of low expected value for outcomes above a reference level, and as a predictor of high expected value for outcomes below a reference level. Empirically, I show that combining past outcomes using an S-shaped value function leads to accurate predictions about future values. The theory also offers a rationale for why risk sensitivity consistent with an inverse S-shaped value function should occur in experiments on decisions from experience with binary payoff distributions. (c) 2015 APA, all rights reserved).

  18. Thrust characteristics of a series of convergent-divergent exhaust nozzles at subsonic and supersonic flight speeds

    NASA Technical Reports Server (NTRS)

    Fradenburgh, Evan A; Gorton, Gerald C; Beke, Andrew

    1954-01-01

    An experimental investigation of a series of four convergent-divergent exhaust nozzles was conducted in the Lewis 8-by-6 foot supersonic wind tunnel at Mach numbers of 0.1, 0.6, 1.6, and 2.0 over a range of nozzle pressure ratios. The thrust characteristics of these nozzles were determined by a pressure-integration technique. From a thrust standpoint, a nozzle designed to give uniform parallel flow at the exit had no advantage over the simple geometric design with conical convergent and divergent sections. The rapid-divergent nozzles might be competitive with the more gradual-divergent nozzles since the relatively short length of these nozzles would be advantageous from a weight standpoint and might result in smaller thrust losses due to friction. The thrusts, with friction losses neglected, were predicted satisfactorily by one-dimensional theory for the nozzles with relatively gradual divergence. The thrusts of the rapid-divergent designs were several percentages below the theoretical values at the design pressure ratio or above, while at low pressure ratios there was a considerable effect of free-stream Mach number, with thrusts considerably above theoretical values at subsonic speeds and somewhat above theoretical values at supersonic speeds. This Mach numb effect appeared to be related to the variation of the model base pressure with free-stream Mach number.

  19. Measurement of L subshell photoionisation cross sections of Th and U at 22.6, 25.8, 29.2 and 32.9 kev

    NASA Astrophysics Data System (ADS)

    Santra, S.; Mitra, D.; Sarkar, M.; Bhattacharya, D.

    2007-10-01

    Bremsstrahlung from an X-ray tube was used to excite secondary targets of Ag, Sn, I and Ba to get nearly monochromatic excitation energies of 22.6, 25.8, 29.2 and 32.9 keV, respectively. Th and U were used as targets. The L X-ray fluorescence cross sections of different lines from the targets have been measured. Of the several methods to obtain L subshell photoionisation cross sections from these fluorescence data, the merits and demerits of four common methods have been explained and the method with least uncertainty was suggested as the best one for such analysis. Following this method, with intensities of the resolved Lγ lines, three L subshell photoionisation cross sections have been obtained using six different sets of atomic parameters. The variation of these cross sections with different atomic parameters has been discussed. For σ1, all the derived values are within 30% of one other while for σ2 and σ3, they are within 12%. Measured cross sections have been compared with the data of others and with the theoretical values of Scofield. Finally, the intensity ratios of different L lines have also been compared with available data and the theoretical values. Within experimental errors, our data are in good agreement with the data of others and with the theoretical predictions.

  20. Colossal dielectric response in all-ceramic percolative composite 0.65Pb(Mg1/3Nb2/3)O3-0.35PbTiO3-Pb2Ru2O6.5

    NASA Astrophysics Data System (ADS)

    Bobnar, V.; Hrovat, M.; Holc, J.; Filipič, C.; Levstik, A.; Kosec, M.

    2009-02-01

    An exceptionally high dielectric constant was obtained by making use of the conductive percolative phenomenon in all-ceramic composite, comprising of Pb2Ru2O6.5 with high electrical conductivity denoted as the conductive phase and ferroelectric 0.65Pb(Mg1/3Nb2/3)O3-0.35PbTiO3 (PMN-PT) perovskite systems. Structural analysis revealed a uniform distribution of conductive ceramic grains within the PMN-PT matrix. Consequently, the dielectric response in the PMN-PT-Pb2Ru2O6.5 composite follows the predictions of the percolation theory. Thus, close to the percolation point exceptionally high values of the dielectric constant were obtained—values higher than 105 were detected at room temperature at 1 kHz. Fit of the data, obtained for samples of different compositions, revealed critical exponent and percolation point, which reasonably agree with the theoretically predicted values.

  1. Prediction of explosive yield and other characteristics of liquid rocket propellant explosions

    NASA Technical Reports Server (NTRS)

    Farber, E. A.; Smith, J. H.; Watts, E. H.

    1973-01-01

    Work which has been done at the University of Florida in arriving at credible explosive yield values for liquid rocket propellants is presented. The results are based upon logical methods which have been well worked out theoretically and verified through experimental procedures. Three independent methods to predict explosive yield values for liquid rocket propellants are described. All three give the same end result even though they utilize different parameters and procedures. They are: (1) mathematical model; (2) seven chart approach; and (3) critical mass method. A brief description of the methods, how they were derived, how they were applied, and the results which they produced are given. The experimental work used to support and verify the above methods both in the laboratory and in the field with actually explosive mixtures are presented. The methods developed are used and their value demonstrated in analyzing real problems, among them the destruct system of the Saturn 5, and the early configurations of the space shuttle.

  2. A theoretical framework for jamming in confluent biological tissues

    NASA Astrophysics Data System (ADS)

    Manning, M. Lisa

    2015-03-01

    For important biological functions such as wound healing, embryonic development, and cancer tumorogenesis, cells must initially rearrange and move over relatively large distances, like a liquid. Subsequently, these same tissues must undergo buckling and support shear stresses, like a solid. Our work suggests that biological tissues can accommodate these disparate requirements because the tissues are close to glass or jamming transition. While recent self propelled particle models generically predict a glass/jamming transition that is driven by packing density φ and happens at some critical φc less than unity, many biological tissues that are confluent with no gaps between cells appear to undergo a jamming transition at a constant density (φ = 1). I will discuss a new theoretical framework for predicting energy barriers and rates of cell migration in 2D tissue monolayers, and show that this model predicts a novel type of rigidity transition, which takes place at constant φ = 1 and depends only on single cell properties such as cell-cell adhesion, cortical tension and cell elasticity. This model additionally predicts that an experimentally observable parameter, the ratio between a cell's perimeter and the square root of its cross-sectional area, attains a specific, critical value at the jamming transition. We show that this prediction is precisely realized in primary epithelial cultures from human patients, with implications for asthma pathology.

  3. Formulation of aerodynamic prediction techniques for hypersonic configuration design

    NASA Technical Reports Server (NTRS)

    1979-01-01

    An investigation of approximate theoretical techniques for predicting aerodynamic characteristics and surface pressures for relatively slender vehicles at moderate hypersonic speeds was performed. Emphasis was placed on approaches that would be responsive to preliminary configuration design level of effort. Supersonic second order potential theory was examined in detail to meet this objective. Shock layer integral techniques were considered as an alternative means of predicting gross aerodynamic characteristics. Several numerical pilot codes were developed for simple three dimensional geometries to evaluate the capability of the approximate equations of motion considered. Results from the second order computations indicated good agreement with higher order solutions and experimental results for a variety of wing like shapes and values of the hypersonic similarity parameter M delta approaching one.

  4. Parallel Representation of Value-Based and Finite State-Based Strategies in the Ventral and Dorsal Striatum

    PubMed Central

    Ito, Makoto; Doya, Kenji

    2015-01-01

    Previous theoretical studies of animal and human behavioral learning have focused on the dichotomy of the value-based strategy using action value functions to predict rewards and the model-based strategy using internal models to predict environmental states. However, animals and humans often take simple procedural behaviors, such as the “win-stay, lose-switch” strategy without explicit prediction of rewards or states. Here we consider another strategy, the finite state-based strategy, in which a subject selects an action depending on its discrete internal state and updates the state depending on the action chosen and the reward outcome. By analyzing choice behavior of rats in a free-choice task, we found that the finite state-based strategy fitted their behavioral choices more accurately than value-based and model-based strategies did. When fitted models were run autonomously with the same task, only the finite state-based strategy could reproduce the key feature of choice sequences. Analyses of neural activity recorded from the dorsolateral striatum (DLS), the dorsomedial striatum (DMS), and the ventral striatum (VS) identified significant fractions of neurons in all three subareas for which activities were correlated with individual states of the finite state-based strategy. The signal of internal states at the time of choice was found in DMS, and for clusters of states was found in VS. In addition, action values and state values of the value-based strategy were encoded in DMS and VS, respectively. These results suggest that both the value-based strategy and the finite state-based strategy are implemented in the striatum. PMID:26529522

  5. Theoretical and experimental {alpha} decay half-lives of the heaviest odd-Z elements and general predictions

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

    Zhang, H. F.; Royer, G.

    Theoretical {alpha} decay half-lives of the heaviest odd-Z nuclei are calculated using the experimental Q{sub {alpha}} value. The barriers in the quasimolecular shape path are determined within a Generalized Liquid Drop Model (GLDM) and the WKB approximation is used. The results are compared with calculations using the Density-Dependent M3Y (DDM3Y) effective interaction and the Viola-Seaborg-Sobiczewski (VSS) formulas. The calculations provide consistent estimates for the half-lives of the {alpha} decay chains of these superheavy elements. The experimental data stand between the GLDM calculations and VSS ones in the most time. Predictions are provided for the {alpha} decay half-lives of other superheavymore » nuclei within the GLDM and VSS approaches using the recent extrapolated Q{sub {alpha}} of Audi, Wapstra, and Thibault [Nucl. Phys. A729, 337 (2003)], which may be used for future experimental assignment and identification.« less

  6. Comparison of measured and predicted performance of a SIS waveguide mixer at 345 GHz

    NASA Technical Reports Server (NTRS)

    Honingh, C. E.; Delange, G.; Dierichs, M. M. T. M.; Schaeffer, H. H. A.; Wezelman, J.; Vandekuur, J.; Degraauw, T.; Klapwijk, T. M.

    1992-01-01

    The measured gain and noise of a SIS waveguide mixer at 345 GHz have been compared with theoretical values, calculated from the quantum mixer theory using a three port model. As a mixing element, we use a series array of two Nb-Al2O3-Nb SIS junctions. The area of each junction is 0.8 sq microns and the normal state resistance is 52 omega. The embedding impedance of the mixer has been determined from the pumped DC-IV curves of the junction and is compared to results from scale model measurements (105 x). Good agreement was obtained. The measured mixer gain, however, is a factor of 0.45 plus or minus 0.5 lower than the theoretical predicted gain. The measured mixer noise temperature is a factor of 4-5 higher than the calculated one. These discrepancies are independent on pump power and are valid for a broad range of tuning conditions.

  7. 4-Methyl-1H-Indazole-5-Boronic acid: Crystal structure, vibrational spectra and DFT simulations

    NASA Astrophysics Data System (ADS)

    Dikmen, Gökhan

    2017-12-01

    Molecular structure, conformer forms, geometric parameters and vibrational assignments and properties of 4-Methyl-1H-Indazole-5-Boronic Acid (4M1HI5BA) were theoretically and experimentally studied using Raman, FT-IR, XRD spectroscopic methods and quantum chemical calculations. Raman and FT-IR spectra were examined range from 4000 to 400 cm-1. Moreover, single crystals of 4M1HI5BA were prepared in order to use in XRD experiments. Vibrational assignments were carried out using total energy distribution (TED) values. Furthermore, HOMO and LUMO were calculated for 4M1HI5BA. Four different conformations of 4M1HI5BA were calculated in only gas phase. The theoretical and experimental results show that in order to predict vibrational wavenumbers B3LYP/6-311++G(d,p) may provide acceptable results and the most stable conformer of 4M1HI5BA is predicted to be envelope conformer.

  8. Psychophysical Laws and the Superorganism.

    PubMed

    Reina, Andreagiovanni; Bose, Thomas; Trianni, Vito; Marshall, James A R

    2018-03-12

    Through theoretical analysis, we show how a superorganism may react to stimulus variations according to psychophysical laws observed in humans and other animals. We investigate an empirically-motivated honeybee house-hunting model, which describes a value-sensitive decision process over potential nest-sites, at the level of the colony. In this study, we show how colony decision time increases with the number of available nests, in agreement with the Hick-Hyman law of psychophysics, and decreases with mean nest quality, in agreement with Piéron's law. We also show that colony error rate depends on mean nest quality, and difference in quality, in agreement with Weber's law. Psychophysical laws, particularly Weber's law, have been found in diverse species, including unicellular organisms. Our theoretical results predict that superorganisms may also exhibit such behaviour, suggesting that these laws arise from fundamental mechanisms of information processing and decision-making. Finally, we propose a combined psychophysical law which unifies Hick-Hyman's law and Piéron's law, traditionally studied independently; this unified law makes predictions that can be empirically tested.

  9. Absence of superconductivity in LiPdHx

    NASA Astrophysics Data System (ADS)

    Liu, Wenhao; Wang, Enyu; Chen, Guanyu; Zhu, Xiyu; Zhang, Yue; Sheng, Yuzong; Wen, Hai-Hu

    2018-03-01

    Theoretical calculations about LiPdH predict that it may be a superconductor. Using the high-pressure synthesis technique up to 3 GPa, we have successfully fabricated the LiPdH? compound. The sample looks quite pure judging from the refinement of the X-ray diffraction pattern. However, no superconductivity has been detected down to about 2 K. The specific heat measurement shows a small Sommerfeld constant ? = 1.22 mJ mol? K?, which is a bit smaller than the theoretically predicted value. The magnetic susceptibility measured at 1 Tesla reveals a Curie-Weiss law behaviour in the low-temperature region with an estimate of the magnetic moment of 0.08 ?/Pd. The temperature dependence of resistivity has also been measured up to 25.2 GPa, but superconductivity is still not observed above 2 K. The large residual resistivity and small residual-resistivity ratio suggest that the quasiparticle scattering by impurities is quite strong, which might be induced by the hydrogen deficiency, and intimately hinders the occurrence of superconductivity in LiPdH?.

  10. Theoretical prediction of the energy stability of graphene nanoblisters

    NASA Astrophysics Data System (ADS)

    Glukhova, O. E.; Slepchenkov, M. M.; Barkov, P. V.

    2018-04-01

    The paper presents the results of a theoretical prediction of the energy stability of graphene nanoblisters with various geometrical parameters. As a criterion for the evaluation of the stability of investigated carbon objects we propose to consider the value of local stress of the nanoblister atomic grid. Numerical evaluation of stresses experienced by atoms of the graphene blister framework was carried out by means of an original method for calculation of local stresses that is based on energy approach. Atomistic models of graphene nanoblisters corresponding to the natural experiment data were built for the first time in this work. New physical regularities of the influence of topology on the thermodynamic stability of nanoblisters were established as a result of the analysis of the numerical experiment data. We built the distribution of local stresses for graphene blister structures, whose atomic grid contains a variety of structural defects. We have shown how the concentration and location of defects affect the picture of the distribution of the maximum stresses experienced by the atoms of the nanoblisters.

  11. Theoretical Characterizaiton of Visual Signatures (Muzzle Flash)

    NASA Astrophysics Data System (ADS)

    Kashinski, D. O.; Scales, A. N.; Vanderley, D. L.; Chase, G. M.; di Nallo, O. E.; Byrd, E. F. C.

    2014-05-01

    We are investigating the accuracy of theoretical models used to predict the visible, ultraviolet and infrared spectra of product materials ejected from the muzzle of currently fielded systems. Recent advances in solid propellants has made the management of muzzle signature (flash) a principle issue in weapons development across the calibers. A priori prediction of the electromagnetic spectra of formulations will allow researchers to tailor blends that yield desired signatures and determine spectrographic detection ranges. We are currently employing quantum chemistry methods at various levels of sophistication to optimize molecular geometries, compute vibrational frequencies, and determine the optical spectra of specific gas-phase molecules and radicals of interest. Electronic excitations are being computed using Time Dependent Density Functional Theory (TD-DFT). A comparison of computational results to experimental values found in the literature is used to assess the affect of basis set and functional choice on calculation accuracy. The current status of this work will be presented at the conference. Work supported by the ARL, and USMA.

  12. Binding configurations and intramolecular strain in single-molecule devices.

    PubMed

    Rascón-Ramos, Habid; Artés, Juan Manuel; Li, Yuanhui; Hihath, Joshua

    2015-05-01

    The development of molecular-scale electronic devices has made considerable progress over the past decade, and single-molecule transistors, diodes and wires have all been demonstrated. Despite this remarkable progress, the agreement between theoretically predicted conductance values and those measured experimentally remains limited. One of the primary reasons for these discrepancies lies in the difficulty to experimentally determine the contact geometry and binding configuration of a single-molecule junction. In this Article, we apply a small-amplitude, high-frequency, sinusoidal mechanical signal to a series of single-molecule devices during junction formation and breakdown. By measuring the current response at this frequency, it is possible to determine the most probable binding and contact configurations for the molecular junction at room temperature in solution, and to obtain information about how an applied strain is distributed within the molecular junction. These results provide insight into the complex configuration of single-molecule devices, and are in excellent agreement with previous predictions from theoretical models.

  13. Predicting excitonic gaps of semiconducting single-walled carbon nanotubes from a field theoretic analysis

    DOE PAGES

    Konik, Robert M.; Sfeir, Matthew Y.; Misewich, James A.

    2015-02-17

    We demonstrate that a non-perturbative framework for the treatment of the excitations of single walled carbon nanotubes based upon a field theoretic reduction is able to accurately describe experiment observations of the absolute values of excitonic energies. This theoretical framework yields a simple scaling function from which the excitonic energies can be read off. This scaling function is primarily determined by a single parameter, the charge Luttinger parameter of the tube, which is in turn a function of the tube chirality, dielectric environment, and the tube's dimensions, thus expressing disparate influences on the excitonic energies in a unified fashion. Asmore » a result, we test this theory explicitly on the data reported in [NanoLetters 5, 2314 (2005)] and [Phys. Rev. B 82, 195424 (2010)] and so demonstrate the method works over a wide range of reported excitonic spectra.« less

  14. Estimation of the rotamerization constants of different conformations of N-acetylalanine: a theoretical and matrix-isolation FT-IR study.

    PubMed

    Boeckx, Bram; Maes, Guido

    2012-02-01

    The conformational landscape of N-acetylalanine has been investigated by a theoretical and matrix-isolation FT-IR study. Optimizations of N-acetylalanine structures has been conducted at successive higher levels of theory HF/3-21G, DFT(B3LYP)/6-31++G** and MP2/6-31++G**. This resulted in three stable conformations. Among these, one conformation contains an intramolecular H-bond. The vibrational properties of these conformations were calculated and used to identify the conformations in a cryogenic argon matrix. The intensities of some bands assigned to a particular conformation were used to estimate the rotamerization constants K(r12) and K(r13) for the equilibria NAA1 NAA2 and NAA1 NAA3, respectively. The obtained experimental values were in agreement with the theoretical predictions. Copyright © 2011 Elsevier B.V. All rights reserved.

  15. Experimental and Theoretical Progress on the GEM Theory

    NASA Astrophysics Data System (ADS)

    Brandenburg, J. E.

    This paper reports experimental and theoretical progress on the GEM unification theory. In theoretical progress, the derivation of the GEM theory using it in a fully covariant form is achieved based on the principle of self-cancellation of the ZPF EM stress-momentum tensor. This derivation reveals that the final Gravity-EM system obeys a Helmholtz-like equation resembling that governing sound propagation. Finally an improved derivation of the formula for the Newton Gravitation constant is shown, qresulting in the formula G = e2/(4πɛ0 me mp) α exp (-2 (α-.86/σ2…) = 6.673443 x10-11 N-m2 kg-2 that agrees with experimental values to 3 parts per 100,000. Experiments have found parity violating weight reductions in gyroscopes driven by rotating EM fields. These experiments appear to confirm gravity modification using electromagnetism predicted by the GEM theory through the Vacuum Bernoulli Equation.

  16. PubChem3D: Conformer generation

    PubMed Central

    2011-01-01

    Background PubChem, an open archive for the biological activities of small molecules, provides search and analysis tools to assist users in locating desired information. Many of these tools focus on the notion of chemical structure similarity at some level. PubChem3D enables similarity of chemical structure 3-D conformers to augment the existing similarity of 2-D chemical structure graphs. It is also desirable to relate theoretical 3-D descriptions of chemical structures to experimental biological activity. As such, it is important to be assured that the theoretical conformer models can reproduce experimentally determined bioactive conformations. In the present study, we investigate the effects of three primary conformer generation parameters (the fragment sampling rate, the energy window size, and force field variant) upon the accuracy of theoretical conformer models, and determined optimal settings for PubChem3D conformer model generation and conformer sampling. Results Using the software package OMEGA from OpenEye Scientific Software, Inc., theoretical 3-D conformer models were generated for 25,972 small-molecule ligands, whose 3-D structures were experimentally determined. Different values for primary conformer generation parameters were systematically tested to find optimal settings. Employing a greater fragment sampling rate than the default did not improve the accuracy of the theoretical conformer model ensembles. An ever increasing energy window did increase the overall average accuracy, with rapid convergence observed at 10 kcal/mol and 15 kcal/mol for model building and torsion search, respectively; however, subsequent study showed that an energy threshold of 25 kcal/mol for torsion search resulted in slightly improved results for larger and more flexible structures. Exclusion of coulomb terms from the 94s variant of the Merck molecular force field (MMFF94s) in the torsion search stage gave more accurate conformer models at lower energy windows. Overall average accuracy of reproduction of bioactive conformations was remarkably linear with respect to both non-hydrogen atom count ("size") and effective rotor count ("flexibility"). Using these as independent variables, a regression equation was developed to predict the RMSD accuracy of a theoretical ensemble to reproduce bioactive conformations. The equation was modified to give a minimum RMSD conformer sampling value to help ensure that 90% of the sampled theoretical models should contain at least one conformer within the RMSD sampling value to a "bioactive" conformation. Conclusion Optimal parameters for conformer generation using OMEGA were explored and determined. An equation was developed that provides an RMSD sampling value to use that is based on the relative accuracy to reproduce bioactive conformations. The optimal conformer generation parameters and RMSD sampling values determined are used by the PubChem3D project to generate theoretical conformer models. PMID:21272340

  17. Developmental Change in Social Responsibility during Adolescence: An Ecological Perspective

    PubMed Central

    Wray-Lake, Laura; Syvertsen, Amy K.; Flanagan, Constance A.

    2015-01-01

    Social responsibility can be defined as a set of prosocial values representing personal commitments to contribute to community and society. Little is known about developmental change – and predictors of that change – in social responsibility during adolescence. The present study used an accelerated longitudinal research design to investigate the developmental trajectory of social responsibility values and ecological assets across family, school, community, and peer settings that predict these values. Data come from a three-year study of 3,683 U.S. adolescents enrolled in upper-level elementary, middle school, and high schools in rural, semi-urban, and urban communities. Social responsibility values significantly decreased from age 9 to 16 before leveling off in later adolescence. Family compassion messages and democratic climate, school solidarity, community connectedness, and trusted friendship positively predicted within-person change in adolescents’ social responsibility values. These findings held after accounting for other individual-level and demographic factors and provide support for the role of ecological assets in adolescents’ social responsibility development. In addition, fair society beliefs and volunteer experience had positive between- and within-person associations with social responsibility values. The manuscript discusses theoretical and practical implications of the conclusion that declines in ecological assets may partly explain age-related declines in social responsibility values. PMID:26619322

  18. Developmental change in social responsibility during adolescence: An ecological perspective.

    PubMed

    Wray-Lake, Laura; Syvertsen, Amy K; Flanagan, Constance A

    2016-01-01

    Social responsibility can be defined as a set of prosocial values representing personal commitments to contribute to community and society. Little is known about developmental change-and predictors of that change-in social responsibility during adolescence. The present study used an accelerated longitudinal research design to investigate the developmental trajectory of social responsibility values and ecological assets across family, school, community, and peer settings that predict these values. Data come from a 3-year study of 3,683 U.S. adolescents enrolled in upper-level elementary, middle, and high schools in rural, semiurban, and urban communities. Social responsibility values significantly decreased from age 9 to 16 before leveling off in later adolescence. Family compassion messages and democratic climate, school solidarity, community connectedness, and trusted friendship, positively predicted within-person change in adolescents' social responsibility values. These findings held after accounting for other individual-level and demographic factors and provide support for the role of ecological assets in adolescents' social responsibility development. In addition, fair society beliefs and volunteer experience had positive between- and within-person associations with social responsibility values. The manuscript discusses theoretical and practical implications of the conclusion that declines in ecological assets may partly explain age-related declines in social responsibility values. (PsycINFO Database Record (c) 2015 APA, all rights reserved).

  19. Academic motivation, self-concept, engagement, and performance in high school: key processes from a longitudinal perspective.

    PubMed

    Green, Jasmine; Liem, Gregory Arief D; Martin, Andrew J; Colmar, Susan; Marsh, Herbert W; McInerney, Dennis

    2012-10-01

    The study tested three theoretically/conceptually hypothesized longitudinal models of academic processes leading to academic performance. Based on a longitudinal sample of 1866 high-school students across two consecutive years of high school (Time 1 and Time 2), the model with the most superior heuristic value demonstrated: (a) academic motivation and self-concept positively predicted attitudes toward school; (b) attitudes toward school positively predicted class participation and homework completion and negatively predicted absenteeism; and (c) class participation and homework completion positively predicted test performance whilst absenteeism negatively predicted test performance. Taken together, these findings provide support for the relevance of the self-system model and, particularly, the importance of examining the dynamic relationships amongst engagement factors of the model. The study highlights implications for educational and psychological theory, measurement, and intervention. Copyright © 2012 The Foundation for Professionals in Services for Adolescents. Published by Elsevier Ltd. All rights reserved.

  20. Experimental and theoretical studies of the crystal structures of bis-isoxazole-bis-methylene dinitrate (BIDN) and bis-isoxazole tetramethylene tetranitrate (BITN) by x-ray crystallography and density functional theory

    NASA Astrophysics Data System (ADS)

    Taylor, Decarlos E.; Sausa, Rosario C.

    2018-06-01

    The determination of crystal structures plays an important role for model testing and validation, and understanding intra and intermolecular interactions that influence crystal packing. Here, we report the molecular structure of two recently synthesized energetic molecules, 3,3-bis-isoxazole-5,5‧-bis-methylene dinitrate (C8H6N4O8, BIDN) and bis-isoxazole tetramethylene tetranitrate (C10H8N6O14, BITN) determined by single crystal x-ray diffraction and solid state density functional theory (DFT). BIDN is composed of two planar alkyl nitrate groups (r.m.s deviation = 0.0004 (1) Å) bonded to two planar azole rings (r.m.s deviation = 0.001 (1) Å, whereas BITN is composed of four planar alkyl nitrate groups (average r.m.s deviation = 0.002 (1) Å) bonded to two planar azole rings (average r.m.s deviation = 0.002 (1) Å). The theoretical calculations predict very well the planarity of both the alkyl nitrate groups and rings for both compounds. Furthermore, they predict well the bond lengths and angles of both molecules with mean deviation values of 0.018 Å (BIDN) and 0.017 Å (BITN) and 0.481° (BIDN) and 0.747° (BITN). Overall, the DFT determined torsion angles agree well with those determined experimentally for both BIDN (average deviation = 1.139°) and BITN (average deviation = 0.604°). The theoretical cell constant values are in excellent agreement with those determined experimentally for both molecules, with the BIDN a cell value and β angle showing the largest deviation, 2.1% and -1.3%, respectively. Contacts between the atoms N and H dominate the intermolecular interactions of BIDN, whereas contacts involving the atoms O and H dominate the BITN intermolecular interactions. Electrostatic potential calculations at the B3LYP/6-31G* level reveal BIDN exhibits a lower sensitivity to impact compared to BITN.

  1. Development, test-retest reliability and validity of the Pharmacy Value-Added Services Questionnaire (PVASQ)

    PubMed Central

    Tan, Christine L.; Hassali, Mohamed A.; Saleem, Fahad; Shafie, Asrul A.; Aljadhey, Hisham; Gan, Vincent B.

    2015-01-01

    Objective: (i) To develop the Pharmacy Value-Added Services Questionnaire (PVASQ) using emerging themes generated from interviews. (ii) To establish reliability and validity of questionnaire instrument. Methods: Using an extended Theory of Planned Behavior as the theoretical model, face-to-face interviews generated salient beliefs of pharmacy value-added services. The PVASQ was constructed initially in English incorporating important themes and later translated into the Malay language with forward and backward translation. Intention (INT) to adopt pharmacy value-added services is predicted by attitudes (ATT), subjective norms (SN), perceived behavioral control (PBC), knowledge and expectations. Using a 7-point Likert-type scale and a dichotomous scale, test-retest reliability (N=25) was assessed by administrating the questionnaire instrument twice at an interval of one week apart. Internal consistency was measured by Cronbach’s alpha and construct validity between two administrations was assessed using the kappa statistic and the intraclass correlation coefficient (ICC). Confirmatory Factor Analysis, CFA (N=410) was conducted to assess construct validity of the PVASQ. Results: The kappa coefficients indicate a moderate to almost perfect strength of agreement between test and retest. The ICC for all scales tested for intra-rater (test-retest) reliability was good. The overall Cronbach’ s alpha (N=25) is 0.912 and 0.908 for the two time points. The result of CFA (N=410) showed most items loaded strongly and correctly into corresponding factors. Only one item was eliminated. Conclusions: This study is the first to develop and establish the reliability and validity of the Pharmacy Value-Added Services Questionnaire instrument using the Theory of Planned Behavior as the theoretical model. The translated Malay language version of PVASQ is reliable and valid to predict Malaysian patients’ intention to adopt pharmacy value-added services to collect partial medicine supply. PMID:26445622

  2. Work climate, work values and professional commitment as predictors of job satisfaction in nurses.

    PubMed

    Caricati, Luca; Sala, Rachele La; Marletta, Giuseppe; Pelosi, Giulia; Ampollini, Monica; Fabbri, Anna; Ricchi, Alba; Scardino, Marcello; Artioli, Giovanna; Mancini, Tiziana

    2014-11-01

    To investigate the effect of some psychosocial variables on nurses' job satisfaction. Nurses' job satisfaction is one of the most important factors in determining individuals' intention to stay or leave a health-care organisation. Literature shows a predictive role of work climate, professional commitment and work values on job satisfaction, but their conjoint effect has rarely been considered. A cross-sectional questionnaire survey was adopted. Participants were hospital nurses and data were collected in 2011. Professional commitment and work climate positively predicted nurses' job satisfaction. The effect of intrinsic vs. extrinsic work value orientation on job satisfaction was completely mediated by professional commitment. Nurses' job satisfaction is influenced by both contextual and personal variables, in particular work climate and professional commitment. According to a more recent theoretical framework, work climate, work values and professional commitment interact with each other in determining nurses' job satisfaction. Nursing management must be careful to keep the context of work tuned to individuals' attitude and vice versa. Improving the work climate can have a positive effect on job satisfaction, but its effect may be enhanced by favouring strong professional commitment and by promoting intrinsic more than extrinsic work values. © 2013 John Wiley & Sons Ltd.

  3. Enthalpies of Formation of Hydrazine and Its Derivatives.

    PubMed

    Dorofeeva, Olga V; Ryzhova, Oxana N; Suchkova, Taisiya A

    2017-07-20

    Enthalpies of formation, Δ f H 298 ° , in both the gas and condensed phase, and enthalpies of sublimation or vaporization have been estimated for hydrazine, NH 2 NH 2 , and its 36 various derivatives using quantum chemical calculations. The composite G4 method has been used along with isodesmic reaction schemes to derive a set of self-consistent high-accuracy gas-phase enthalpies of formation. To estimate the enthalpies of sublimation and vaporization with reasonable accuracy (5-20 kJ/mol), the method of molecular electrostatic potential (MEP) has been used. The value of Δ f H 298 ° (NH 2 NH 2 ,g) = 97.0 ± 3.0 kJ/mol was determined from 75 isogyric reactions involving about 50 reference species; for most of these species, the accurate Δ f H 298 ° (g) values are available in Active Thermochemical Tables (ATcT). The calculated value is in excellent agreement with the reported results of the most accurate models based on coupled cluster theory (97.3 kJ/mol, the average of six calculations). Thus, the difference between the values predicted by high-level theoretical calculations and the experimental value of Δ f H 298 ° (NH 2 NH 2 ,g) = 95.55 ± 0.19 kJ/mol recommended in the ATcT and other comprehensive reference sources is sufficiently large and requires further investigation. Different hydrazine derivatives have been also considered in this work. For some of them, both the enthalpy of formation in the condensed phase and the enthalpy of sublimation or vaporization are available; for other compounds, experimental data for only one of these properties exist. Evidence of accuracy of experimental data for the first group of compounds was provided by the agreement with theoretical Δ f H 298 ° (g) value. The unknown property for the second group of compounds was predicted using the MEP model. This paper presents a systematic comparison of experimentally determined enthalpies of formation and enthalpies of sublimation or vaporization with the results of calculations. Because of relatively large uncertainty in the estimated enthalpies of sublimation, it was not always possible to evaluate the accuracy of the experimental values; however, this model allowed us to detect large errors in the experimental data, as in the case of 5,5'-hydrazinebistetrazole. The enthalpies of formation and enthalpies of sublimation or vaporization have been predicted for the first time for ten hydrazine derivatives with no experimental data. A recommended set of self-consistent experimental and calculated gas-phase enthalpies of formation of hydrazine derivatives can be used as reference Δ f H 298 ° (g) values to predict the enthalpies of formation of various hydrazines by means of isodesmic reactions.

  4. Experimental and theoretical analysis of defocused CO2 laser microchanneling on PMMA for enhanced surface finish

    NASA Astrophysics Data System (ADS)

    Prakash, Shashi; Kumar, Subrata

    2017-02-01

    The poor surface finish of CO2 laser-micromachined microchannel walls is a major limitation of its utilization despite several key advantages, like low fabrication cost and low time consumption. Defocused CO2 laser beam machining is an effective solution for fabricating smooth microchannel walls on polymer and glass substrates. In this research work, the CO2 laser microchanneling process on PMMA has been analyzed at different beam defocus positions. Defocused processing has been investigated both theoretically and experimentally, and the depth of focus and beam diameter have been determined experimentally. The effect of beam defocusing on the microchannel width, depth, surface roughness, heat affected zone and microchannel profile were examined. A previously developed analytical model for microchannel depth prediction has been improved by incorporating the threshold energy density factor. A semi-analytical model for predicting the microchannel width at different defocus positions has been developed. A semi-empirical model has also been developed for predicting microchannel widths at different defocusing conditions for lower depth values. The developed models were compared and verified by performing actual experiments. Multi-objective optimization was performed to select the best optimum set of input parameters for achieving the desired surface roughness.

  5. Aerodynamic prediction techniques for hypersonic configuration design

    NASA Technical Reports Server (NTRS)

    1981-01-01

    An investigation of approximate theoretical techniques for predicting aerodynamic characteristics and surface pressures for relatively slender vehicles at moderate hypersonic speeds was performed. Emphasis was placed on approaches that would be responsive to preliminary configuration design level of effort. Potential theory was examined in detail to meet this objective. Numerical pilot codes were developed for relatively simple three dimensional geometries to evaluate the capability of the approximate equations of motion considered. Results from the computations indicate good agreement with higher order solutions and experimental results for a variety of wing, body, and wing-body shapes for values of the hypersonic similarity parameter M delta approaching one.

  6. Wave propagation modeling in composites reinforced by randomly oriented fibers

    NASA Astrophysics Data System (ADS)

    Kudela, Pawel; Radzienski, Maciej; Ostachowicz, Wieslaw

    2018-02-01

    A new method for prediction of elastic constants in randomly oriented fiber composites is proposed. It is based on mechanics of composites, the rule of mixtures and total mass balance tailored to the spectral element mesh composed of 3D brick elements. Selected elastic properties predicted by the proposed method are compared with values obtained by another theoretical method. The proposed method is applied for simulation of Lamb waves in glass-epoxy composite plate reinforced by randomly oriented fibers. Full wavefield measurements conducted by the scanning laser Doppler vibrometer are in good agreement with simulations performed by using the time domain spectral element method.

  7. Predictive control of thermal state of blast furnace

    NASA Astrophysics Data System (ADS)

    Barbasova, T. A.; Filimonova, A. A.

    2018-05-01

    The work describes the structure of the model for predictive control of the thermal state of a blast furnace. The proposed model contains the following input parameters: coke rate; theoretical combustion temperature, comprising: natural gas consumption, blasting temperature, humidity, oxygen, blast furnace cooling water; blast furnace gas utilization rate. The output parameter is the cast iron temperature. The results for determining the cast iron temperature were obtained following the identification using the Hammerstein-Wiener model. The result of solving the cast iron temperature stabilization problem was provided for the calculated values of process parameters of the target area of the respective blast furnace operation mode.

  8. Development and fabrication of improved Schottky power diodes, phases I and II

    NASA Technical Reports Server (NTRS)

    Cordes, L. F.; Garfinkle, M.; Taft, E. A.

    1974-01-01

    Reproducible methods for the fabrication of silicon Schottky diodes were developed for the metals tungsten, aluminum, conventional platinum silicide and low temperature platinum silicide. Barrier heights and barrier lowering were measured permitting the accurate prediction of ideal forward and reverse diode performance. Processing procedures were developed which permit the fabrication of large area (approximately 1 sqcm) mesa-geometry power Schottky diodes with forward and reverse characteristics that approach theoretical values.

  9. Video analysis of the flight of a model aircraft

    NASA Astrophysics Data System (ADS)

    Tarantino, Giovanni; Fazio, Claudio

    2011-11-01

    A video-analysis software tool has been employed in order to measure the steady-state values of the kinematics variables describing the longitudinal behaviour of a radio-controlled model aircraft during take-off, climbing and gliding. These experimental results have been compared with the theoretical steady-state configurations predicted by the phugoid model for longitudinal flight. A comparison with the parameters and performance of the full-size aircraft has also been outlined.

  10. Regarding the Charmed-Strange Member of the 23 S 1 Meson State

    PubMed Central

    Feng, Xue-Chao; Chen, Jing

    2013-01-01

    By employing the mass relations derived from the mass matrix and Regge trajectory, we investigate the masses of charmed and charmed-strange members of the 23 S 1 meson. The masses are compared with the values predicted by other theoretical approaches and experimental data. The results may be useful for the discovery of the unobserved meson and the determination of the quantum number of the newly discovered states. PMID:24250272

  11. Turbofan aft duct suppressor study. Contractor's data report of mode probe signal data

    NASA Technical Reports Server (NTRS)

    Fiske, G. H.; Motsinger, R. E.; Syed, A. A.; Joshi, M. C.; Kraft, R. E.

    1983-01-01

    Acoustic modal distributions were measured in a fan test model having an annular exhaust duct for comparison with theoretically predicted acoustic suppression values. This report contains the amplitude and phase data of the acoustic signals sensed by the transducers of the two mode probes employed in the measurement. Each mode probe consisted of an array of 12 transducers sensing the acoustic field at three axial positions and four radial positions.

  12. Prediction and theoretical characterization of p-type organic semiconductor crystals for field-effect transistor applications.

    PubMed

    Atahan-Evrenk, Sule; Aspuru-Guzik, Alán

    2014-01-01

    The theoretical prediction and characterization of the solid-state structure of organic semiconductors has tremendous potential for the discovery of new high performance materials. To date, the theoretical analysis mostly relied on the availability of crystal structures obtained through X-ray diffraction. However, the theoretical prediction of the crystal structures of organic semiconductor molecules remains a challenge. This review highlights some of the recent advances in the determination of structure-property relationships of the known organic semiconductor single-crystals and summarizes a few available studies on the prediction of the crystal structures of p-type organic semiconductors for transistor applications.

  13. A combined experimental and DFT study of a novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine

    NASA Astrophysics Data System (ADS)

    Vijaya, P.; Sankaran, K. R.

    2015-03-01

    A novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine (UA) was prepared and characterized by IR, 1H and 13C NMR spectral studies. A 2D - potential energy scan (PES) of p-isobutylacetophenone (IBAP) was the portal to the conformational analysis of UA by density functional theory (DFT) methods using 6-31G(d,p) basis set by Gaussian 03 program. The theoretical IR frequencies were found to be in good agreement with the experimental values. The IR frequencies of UA were analyzed by means of Potential energy Distribution (PED %) calculation using Vibrational Energy Distribution Analysis (VEDA 4) program. The experimental NMR chemical shift values of UA were compared with the theoretical values obtained by DFT method. Nonlinear optical behavior of the unsymmetrical azine is also examined by the theoretically predicted values of dipole moment (μ), polarizability (α0) and first hyperpolarizability (βtot). Stability of the UA molecule has been analyzed using NBO analysis. The electrochemistry of UA studied experimentally by cyclic voltammetry is complemented by the computational analysis of the anionic form of the molecule UA. The determination of various global and local reactivity descriptors in the context of chemical reactivity is also performed and the electrophilicity at the vital atomic sites in UA is revealed. Bader's Atoms in molecules (AIM) theory of UA indicated the presence of intramolecular hydrogen bonding in the molecule. The molecular electrostatic potential (MEP) and HOMO-LUMO orbital analysis are also performed for the molecule UA.

  14. A combined experimental and DFT study of a novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine.

    PubMed

    Vijaya, P; Sankaran, K R

    2015-03-05

    A novel unsymmetrical azine 2-(4-methoxybenzylidene)-1-(1-(4-isobutylphenyl) ethylidene) hydrazine (UA) was prepared and characterized by IR, (1)H and (13)C NMR spectral studies. A 2D - potential energy scan (PES) of p-isobutylacetophenone (IBAP) was the portal to the conformational analysis of UA by density functional theory (DFT) methods using 6-31G(d,p) basis set by Gaussian 03 program. The theoretical IR frequencies were found to be in good agreement with the experimental values. The IR frequencies of UA were analyzed by means of Potential energy Distribution (PED %) calculation using Vibrational Energy Distribution Analysis (VEDA 4) program. The experimental NMR chemical shift values of UA were compared with the theoretical values obtained by DFT method. Nonlinear optical behavior of the unsymmetrical azine is also examined by the theoretically predicted values of dipole moment (μ), polarizability (α0) and first hyperpolarizability (βtot). Stability of the UA molecule has been analyzed using NBO analysis. The electrochemistry of UA studied experimentally by cyclic voltammetry is complemented by the computational analysis of the anionic form of the molecule UA. The determination of various global and local reactivity descriptors in the context of chemical reactivity is also performed and the electrophilicity at the vital atomic sites in UA is revealed. Bader's Atoms in molecules (AIM) theory of UA indicated the presence of intramolecular hydrogen bonding in the molecule. The molecular electrostatic potential (MEP) and HOMO-LUMO orbital analysis are also performed for the molecule UA. Copyright © 2014 Elsevier B.V. All rights reserved.

  15. Quantification of Magnetic Surface and Edge States in an FeGe Nanostripe by Off-Axis Electron Holography

    NASA Astrophysics Data System (ADS)

    Song, Dongsheng; Li, Zi-An; Caron, Jan; Kovács, András; Tian, Huanfang; Jin, Chiming; Du, Haifeng; Tian, Mingliang; Li, Jianqi; Zhu, Jing; Dunin-Borkowski, Rafal E.

    2018-04-01

    Whereas theoretical investigations have revealed the significant influence of magnetic surface and edge states on Skyrmonic spin texture in chiral magnets, experimental studies of such chiral states remain elusive. Here, we study chiral edge states in an FeGe nanostripe experimentally using off-axis electron holography. Our results reveal the magnetic-field-driven formation of chiral edge states and their penetration lengths at 95 and 240 K. We determine values of saturation magnetization MS by analyzing the projected in-plane magnetization distributions of helices and Skyrmions. Values of MS inferred for Skyrmions are lower by a few percent than those for helices. We attribute this difference to the presence of chiral surface states, which are predicted theoretically in a three-dimensional Skyrmion model. Our experiments provide direct quantitative measurements of magnetic chiral boundary states and highlight the applicability of state-of-the-art electron holography for the study of complex spin textures in nanostructures.

  16. Applying psychological theories to evidence-based clinical practice: identifying factors predictive of placing preventive fissure sealants.

    PubMed

    Bonetti, Debbie; Johnston, Marie; Clarkson, Jan E; Grimshaw, Jeremy; Pitts, Nigel B; Eccles, Martin; Steen, Nick; Thomas, Ruth; Maclennan, Graeme; Glidewell, Liz; Walker, Anne

    2010-04-08

    Psychological models are used to understand and predict behaviour in a wide range of settings, but have not been consistently applied to health professional behaviours, and the contribution of differing theories is not clear. This study explored the usefulness of a range of models to predict an evidence-based behaviour -- the placing of fissure sealants. Measures were collected by postal questionnaire from a random sample of general dental practitioners (GDPs) in Scotland. Outcomes were behavioural simulation (scenario decision-making), and behavioural intention. Predictor variables were from the Theory of Planned Behaviour (TPB), Social Cognitive Theory (SCT), Common Sense Self-regulation Model (CS-SRM), Operant Learning Theory (OLT), Implementation Intention (II), Stage Model, and knowledge (a non-theoretical construct). Multiple regression analysis was used to examine the predictive value of each theoretical model individually. Significant constructs from all theories were then entered into a 'cross theory' stepwise regression analysis to investigate their combined predictive value. Behavioural simulation - theory level variance explained was: TPB 31%; SCT 29%; II 7%; OLT 30%. Neither CS-SRM nor stage explained significant variance. In the cross theory analysis, habit (OLT), timeline acute (CS-SRM), and outcome expectancy (SCT) entered the equation, together explaining 38% of the variance. Behavioural intention - theory level variance explained was: TPB 30%; SCT 24%; OLT 58%, CS-SRM 27%. GDPs in the action stage had significantly higher intention to place fissure sealants. In the cross theory analysis, habit (OLT) and attitude (TPB) entered the equation, together explaining 68% of the variance in intention. The study provides evidence that psychological models can be useful in understanding and predicting clinical behaviour. Taking a theory-based approach enables the creation of a replicable methodology for identifying factors that may predict clinical behaviour and so provide possible targets for knowledge translation interventions. Results suggest that more evidence-based behaviour may be achieved by influencing beliefs about the positive outcomes of placing fissure sealants and building a habit of placing them as part of patient management. However a number of conceptual and methodological challenges remain.

  17. Predictive methods of some optoelectronic properties for blends based on quaternized polysulfones

    NASA Astrophysics Data System (ADS)

    Dobos, Adina Maria; Filimon, Anca

    2017-11-01

    Blends based on quaternized polysulfones were investigated in terms of optical and electronic properties. By applying the Bicerano formalism the refractive index and dielectric constant were evaluated. Also, the dielectric constant of these blends was studied as a function of temperature and frequency. As the result of the main chain structure and charged groups, an increase in theoretical values of the refractive index and dielectric constant with increasing of the ionic quaternized units content in the polymer blend occurs. Additionally, decrease in the dielectric constant with the increase of frequency and decrease of temperature was observed. Refractive index and dielectric constant values indicate that the analyzed samples are transparent and can be used in obtaining of materials with applications involving a small polarizability. Thus, the results are important in prediction of the special optoelectronic features of new polymers blends to obtain high-performance materials with applications in electronic and biomedical fields.

  18. Dissociative charge transfer of H/+/ ions with H2 and D2 molecules from 78 to 330 K

    NASA Technical Reports Server (NTRS)

    Johnsen, R.; Chen, A.; Biondi, M. A.

    1980-01-01

    The dissociative charge transfer of He(+) ions with H2 and D2 molecules has been studied using a temperature-variable drift-tube mass-spectrometer apparatus over the temperature range 78 to 330 K. The binary rate coefficients are small at 300 K, approximately 10 to the -13th to 10 to the -14th cu cm/sec, and only slightly larger at 78 K. Termolecular contributions to the binary rate coefficients are found to be small at 330 K but increase substantially with decreasing temperature. Two-body charge transfer with D2 is found to be slower than with H2 by a factor of 10, in good agreement with recent theoretical predictions, although the measured values of the rate coefficients are larger by a factor of about 4 than the predicted values.

  19. Cavity approach to noisy learning in nonlinear perceptrons.

    PubMed

    Luo, P; Michael Wong, K Y

    2001-12-01

    We analyze the learning of noisy teacher-generated examples by nonlinear and differentiable student perceptrons using the cavity method. The generic activation of an example is a function of the cavity activation of the example, which is its activation in the perceptron that learns without the example. Mean-field equations for the macroscopic parameters and the stability condition yield results consistent with the replica method. When a single value of the cavity activation maps to multiple values of the generic activation, there is a competition in learning strategy between preferentially learning an example and sacrificing it in favor of the background adjustment. We find parameter regimes in which examples are learned preferentially or sacrificially, leading to a gap in the activation distribution. Full phase diagrams of this complex system are presented, and the theory predicts the existence of a phase transition from poor to good generalization states in the system. Simulation results confirm the theoretical predictions.

  20. Resonant indirect optical absorption in germanium

    NASA Astrophysics Data System (ADS)

    Menéndez, José; Noël, Mario; Zwinkels, Joanne C.; Lockwood, David J.

    2017-09-01

    The optical absorption coefficient of pure Ge has been determined from high-accuracy, high-precision optical measurements at photon energies covering the spectral range between the indirect and direct gaps. The results are compared with a theoretical model that fully accounts for the resonant nature of the energy denominators that appear in perturbation-theory expansions of the absorption coefficient. The model generalizes the classic Elliott approach to indirect excitons, and leads to a predicted optical absorption that is in excellent agreement with the experimental values using just a single adjustable parameter: the average deformation potential DΓ L coupling electrons at the bottom of the direct and indirect valleys in the conduction band. Remarkably, the fitted value, DΓ L=4.3 ×108eV /cm , is in nearly perfect agreement with independent measurements and ab initio predictions of this parameter, confirming the validity of the proposed theory, which has general applicability.

  1. A multiphase equation of state of three solid phases, liquid, and gas for titanium

    NASA Astrophysics Data System (ADS)

    Pecker, S.; Eliezer, S.; Fisher, D.; Henis, Z.; Zinamon, Z.

    2005-08-01

    A multiple-phase equation of state of the α phase, β phase, ω phase, liquid, and gas for titanium is presented. This equation of state is thermodynamically consistent, based on a three-term semiempirical model for the Helmholtz free energy. The parameters of the free energy are first evaluated from the experimental data and solid-state theoretical calculations. Then, the values of the parameters are adjusted using a numerical minimization scheme based on the simplex algorithm, to values that best reproduce measured phase diagrams and other experimental data. The predicted phase diagram shows a compression-induced β-ω transition, up to a β-ω-liquid triple point at ˜45GPa and ˜2200K. For pressures above this triple point, the melting occurs from the ω phase. Moreover, no β-ω transition is predicted along the Hugoniot curve starting at STP conditions.

  2. Aircraft noise prediction program theoretical manual, part 1

    NASA Technical Reports Server (NTRS)

    Zorumski, W. E.

    1982-01-01

    Aircraft noise prediction theoretical methods are given. The prediction of data which affect noise generation and propagation is addressed. These data include the aircraft flight dynamics, the source noise parameters, and the propagation effects.

  3. Theoretical study of aerodynamic characteristics of wings having vortex flow

    NASA Technical Reports Server (NTRS)

    Reddy, C. S.

    1979-01-01

    The aerodynamic characteristics of slender wings having separation induced vortex flows are investigated by employing three different computer codes--free vortex sheet, quasi vortex lattice, and suction analogy methods. Their capabilities and limitations are examined, and modifications are discussed. Flat wings of different configurations: arrow, delta, and diamond shapes, as well as cambered delta wings, are studied. The effect of notch ratio on the load distributions and the longitudinal characteristics of a family of arrow and diamond wings is explored. The sectional lift coefficients and the accumulated span loadings are determined for an arrow wing and are seen to be unusual in comparison with the attached flow results. The theoretically predicted results are compared with the existing experimental values.

  4. Effects of pump recycling technique on stimulated Brillouin scattering threshold: a theoretical model.

    PubMed

    Al-Asadi, H A; Al-Mansoori, M H; Ajiya, M; Hitam, S; Saripan, M I; Mahdi, M A

    2010-10-11

    We develop a theoretical model that can be used to predict stimulated Brillouin scattering (SBS) threshold in optical fibers that arises through the effect of Brillouin pump recycling technique. Obtained simulation results from our model are in close agreement with our experimental results. The developed model utilizes single mode optical fiber of different lengths as the Brillouin gain media. For 5-km long single mode fiber, the calculated threshold power for SBS is about 16 mW for conventional technique. This value is reduced to about 8 mW when the residual Brillouin pump is recycled at the end of the fiber. The decrement of SBS threshold is due to longer interaction lengths between Brillouin pump and Stokes wave.

  5. Development of a measurement technique for qualitative analysis of MOS transistors using Kuhn's method for MOS varactors

    NASA Astrophysics Data System (ADS)

    Krautschneider, W.

    The semiconductor junction region up to the oxidized surface layer is studied. The object of study is a MOS capacitor, but it is shown that the obtained values of the surface characteristics apply to more complicated MOS transistors. The metal oxide-silicon system is discussed in terms of an ideal varactor, the actual MOS structure, and the MOS system with p-n junction. The determination of the phase interface state density in MOS varactors and MOS transistors is addressed, as the quasistatic C(V) experiment of Kuhn (1970) is theoretically and experimentally extended from MOS varactors to MOS transistors. The surface recombination speed is treated, and the experimental results are compared with theoretical predictions.

  6. Diffusion of isolated DNA molecules: dependence on length and topology.

    PubMed

    Robertson, Rae M; Laib, Stephan; Smith, Douglas E

    2006-05-09

    The conformation and dynamics of circular polymers is a subject of considerable theoretical and experimental interest. DNA is an important example because it occurs naturally in different topological states, including linear, relaxed circular, and supercoiled circular forms. A fundamental question is how the diffusion coefficients of isolated polymers scale with molecular length and how they vary for different topologies. Here, diffusion coefficients D for relaxed circular, supercoiled, and linear DNA molecules of length L ranging from approximately 6 to 290 kbp were measured by tracking the Brownian motion of single molecules. A topology-independent scaling law D approximately L(-nu) was observed with nu(L) = 0.571 +/- 0.014, nu(C) = 0.589 +/- 0.018, and nu(S) = 0.571 +/- 0.057 for linear, relaxed circular, and supercoiled DNA, respectively, in good agreement with the scaling exponent of nu congruent with 0.588 predicted by renormalization group theory for polymers with significant excluded volume interactions. Our findings thus provide evidence in support of several theories that predict an effective diameter of DNA much greater than the Debye screening length. In addition, the measured ratio D(Circular)/D(Linear) = 1.32 +/- 0.014 was closer to the value of 1.45 predicted by using renormalization group theory than the value of 1.18 predicted by classical Kirkwood hydrodynamic theory and agreed well with a value of 1.31 predicted when incorporating a recently proposed expression for the radius of gyration of circular polymers into the Zimm model.

  7. Emirates Mars Ultraviolet Spectrometer's (EMUS) Prediction of Oxygen OI 135.6 nm and CO 4PG Emissions in the Martian Atmosphere

    NASA Astrophysics Data System (ADS)

    Almatroushi, H. R.; Lootah, F. H.; Deighan, J.; Fillingim, M. O.; Jain, S.; Bougher, S. W.; England, S.; Schneider, N. M.

    2017-12-01

    This research focuses on developing empirical and theoretical models for OI 135.6 nm and CO 4PG band system FUV dayglow emissions in the Martian thermosphere as predicted to be seen from the Emirates Mars Ultraviolet Spectrometer (EMUS), one of the three scientific instruments aboard the Emirates Mars Mission (EMM) to be launched in 2020. These models will aid in simulating accurate disk radiances which will be utilized as an input to an EMUS instrument simulator. The developed zonally averaged empirical models are based on FUV data from the IUVS instrument onboard the MAVEN mission, while the theoretical models are based on a basic Chapman profile. The models calculate the brightness (B) of those emissions taking into consideration observation geometry parameters such as emission angle (EA), solar zenith angle (SZA) and planet distance from the sun (Ds). Specifically, the empirical models takes a general form of Bn=A*cos(SZA)n/cos(EA)m , where Bn is the normalized brightness value of an emission feature, and A, n, and m are positive constant values. The model form shows that the brightness has a positive correlation with EA and a negative correlation with SZA. A comparison of both models are explained in this research while examining full Mars and half Mars disk images generated using geometry code specially developed for the EMUS instrument. Sensitivity analyses have also been conducted for the theoretical modeling to observe the contributions of electron impact on atomic oxygen and CO2 to the brightness of OI 135.6nm, in addition to the effect of electron temperature on the CO2± dissociative recombination contribution to the CO 4PG band system.

  8. Estimation of percentage body fat by dual-energy x-ray absorptiometry: evaluation by in vivo human elemental composition.

    PubMed

    Wang, ZiMian; Heymsfield, Steven B; Chen, Zhao; Zhu, Shankuan; Pierson, Richard N

    2010-05-07

    Dual-energy x-ray absorptiometry (DXA) is widely applied for estimating body fat. The percentage of body mass as fat (%fat) is predicted from a DXA-estimated R(ST) value defined as the ratio of soft tissue attenuation at two photon energies (e.g., 40 keV and 70 keV). Theoretically, the R(ST) concept depends on the mass of each major element in the human body. The DXA R(ST) values, however, have never been fully evaluated by measured human elemental composition. The present investigation evaluated the DXA R(ST) value by the total body mass of 11 major elements and the DXA %fat by the five-component (5C) model, respectively. Six elements (i.e. C, N, Na, P, Cl and Ca) were measured by in vivo neutron activation analysis, and potassium (i.e. K) by whole-body (40)K counting in 27 healthy adults. Models were developed for predicting the total body mass of four additional elements (i.e. H, O, Mg and S). The elemental content of soft tissue, after correction for bone mineral elements, was used to predict the R(ST) values. The DXA R(ST) values were strongly associated with the R(ST) values predicted from elemental content (r = 0.976, P < 0.001), although there was a tendency for the elemental-predicted R(ST) to systematically exceed the DXA-measured R(ST) (mean +/- SD, 1.389 +/- 0.024 versus 1.341 +/- 0.024). DXA-estimated %fat was strongly associated with 5C %fat (24.4 +/- 12.0% versus 24.9 +/- 11.1%, r = 0.983, P < 0.001). DXA R(ST) is evaluated by in vivo elemental composition, and the present study supports the underlying physical concept and accuracy of the DXA method for estimating %fat.

  9. Ionic conduction and self-diffusion near infinitesimal concentration in lithium salt-organic solvent electrolytes

    NASA Astrophysics Data System (ADS)

    Aihara, Yuichi; Sugimoto, Kyoko; Price, William S.; Hayamizu, Kikuko

    2000-08-01

    The Debye-Hückel-Onsager and Nernst-Einstein equations, which are based on two different conceptual approaches, constitute the most widely used equations for relating ionic conduction to ionic mobility. However, both of these classical (simple) equations are predictive of ionic conductivity only at very low salt concentrations. In the present work the ionic conductivity of four organic solvent-lithium salt-based electrolytes were measured. These experimental conductivity values were then contrasted with theoretical values calculated using the translational diffusion (also known as self-diffusion or intradiffusion) coefficients of all of the species present obtained using pulsed-gradient spin-echo (1H, 19F and 7Li) nuclear magnetic resonance self-diffusion measurements. The experimental results verified the applicability of both theoretical approaches at very low salt concentrations for these particular systems as well as helping to clarify the reasons for the divergence between theory and experiment. In particular, it was found that the correspondence between the Debye-Hückel-Onsager equation and experimental values could be improved by using the measured solvent self-diffusion values to correct for salt-induced changes in the solution viscosity. The concentration dependence of the self-diffusion coefficients is discussed in terms of the Jones-Dole equation.

  10. A theoretical relation between the celerity and trace velocity of infrasonic phases.

    PubMed

    Lonzaga, Joel B

    2015-09-01

    This paper presents a relationship between the celerity and trace velocity of infrasound signals propagating in a stratified, windy atmosphere. Despite their importance, known celerity values have only been determined empirically. An infrasonic phase (I-phase) diagram is developed which is useful in identifying different I-phases. Such an I-phase diagram allows for the prediction of the range of values of the celerity and trace velocity for each I-phase. The phase diagram can easily be extended to underwater acoustic and acoustic-gravity waves. An I-phase diagram is compared with data obtained from a ground-truth event where qualitative agreement is obtained.

  11. Numerical experience with a class of algorithms for nonlinear optimization using inexact function and gradient information

    NASA Technical Reports Server (NTRS)

    Carter, Richard G.

    1989-01-01

    For optimization problems associated with engineering design, parameter estimation, image reconstruction, and other optimization/simulation applications, low accuracy function and gradient values are frequently much less expensive to obtain than high accuracy values. Here, researchers investigate the computational performance of trust region methods for nonlinear optimization when high accuracy evaluations are unavailable or prohibitively expensive, and confirm earlier theoretical predictions when the algorithm is convergent even with relative gradient errors of 0.5 or more. The proper choice of the amount of accuracy to use in function and gradient evaluations can result in orders-of-magnitude savings in computational cost.

  12. Measurement of the inclusive jet cross section in pp collisions at √s = 7 TeV.

    PubMed

    Chatrchyan, S; Khachatryan, V; Sirunyan, A M; Tumasyan, A; Adam, W; Bergauer, T; Dragicevic, M; Erö, J; Fabjan, C; Friedl, M; Frühwirth, R; Ghete, V M; Hammer, J; Hänsel, S; Hoch, M; Hörmann, N; Hrubec, J; Jeitler, M; Kiesenhofer, W; Krammer, M; Liko, D; Mikulec, I; Pernicka, M; Rohringer, H; Schöfbeck, R; Strauss, J; Taurok, A; Teischinger, F; Wagner, P; Waltenberger, W; Walzel, G; Widl, E; Wulz, C-E; Mossolov, V; Shumeiko, N; Gonzalez, J Suarez; Bansal, S; Benucci, L; De Wolf, E A; Janssen, X; Maes, J; Maes, T; Mucibello, L; Ochesanu, S; Roland, B; Rougny, R; Selvaggi, M; Van Haevermaet, H; Van Mechelen, P; Van Remortel, N; Blekman, F; Blyweert, S; D'Hondt, J; Devroede, O; Suarez, R Gonzalez; Kalogeropoulos, A; Maes, M; Van Doninck, W; Van Mulders, P; Van Onsem, G P; Villella, I; Charaf, O; Clerbaux, B; De Lentdecker, G; Dero, V; Gay, A P R; Hammad, G H; Hreus, T; Marage, P E; Thomas, L; Vander Velde, C; Vanlaer, P; Adler, V; Cimmino, A; Costantini, S; Grunewald, M; Klein, B; Lellouch, J; Marinov, A; Mccartin, J; Ryckbosch, D; Thyssen, F; Tytgat, M; Vanelderen, L; Verwilligen, P; Walsh, S; Zaganidis, N; Basegmez, S; Bruno, G; Caudron, J; Ceard, L; Gil, E Cortina; De Favereau De Jeneret, J; Delaere, C; Favart, D; Giammanco, A; Grégoire, G; Hollar, J; Lemaitre, V; Liao, J; Militaru, O; Ovyn, S; Pagano, D; Pin, A; Piotrzkowski, K; Schul, N; Beliy, N; Caebergs, T; Daubie, E; Alves, G A; De Jesus Damiao, D; Pol, M E; Souza, M H G; Carvalho, W; Da Costa, E M; De Oliveira Martins, C; Fonseca De Souza, S; Mundim, L; Nogima, H; Oguri, V; Prado Da Silva, W L; Santoro, A; Silva Do Amaral, S M; Sznajder, A; Bernardes, C A; Dias, F A; Tomei, T R Fernandez Perez; Gregores, E M; Lagana, C; Marinho, F; Mercadante, P G; Novaes, S F; Padula, Sandra S; Darmenov, N; Dimitrov, L; Genchev, V; Iaydjiev, P; Piperov, S; Rodozov, M; Stoykova, S; Sultanov, G; Tcholakov, V; Trayanov, R; Vankov, I; Dimitrov, A; Hadjiiska, R; Karadzhinova, A; Kozhuharov, V; Litov, L; Mateev, M; Pavlov, B; Petkov, P; Bian, J G; Chen, G M; Chen, H S; Jiang, C H; Liang, D; Liang, S; Meng, X; Tao, J; Wang, J; Wang, J; Wang, X; Wang, Z; Xiao, H; Xu, M; Zang, J; Zhang, Z; Ban, Y; Guo, S; Guo, Y; Li, W; Mao, Y; Qian, S J; Teng, H; Zhang, L; Zhu, B; Zou, W; Cabrera, A; Moreno, B Gomez; Rios, A A Ocampo; Oliveros, A F Osorio; Sanabria, J C; Godinovic, N; Lelas, D; Lelas, K; Plestina, R; Polic, D; Puljak, I; Antunovic, Z; Dzelalija, M; Brigljevic, V; Duric, S; Kadija, K; Morovic, S; Attikis, A; Galanti, M; Mousa, J; Nicolaou, C; Ptochos, F; Razis, P A; Finger, M; Finger, M; Assran, Y; Khalil, S; Mahmoud, M A; Hektor, A; Kadastik, M; Müntel, M; Raidal, M; Rebane, L; Azzolini, V; Eerola, P; Fedi, G; Czellar, S; Härkönen, J; Heikkinen, A; Karimäki, V; Kinnunen, R; Kortelainen, M J; Lampén, T; Lassila-Perini, K; Lehti, S; Lindén, T; Luukka, P; Mäenpää, T; Tuominen, E; Tuominiemi, J; Tuovinen, E; Ungaro, D; Wendland, L; Banzuzi, K; Korpela, A; Tuuva, T; Sillou, D; Besancon, M; Choudhury, S; Dejardin, M; Denegri, D; 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Patterson, J R; Puigh, D; Ryd, A; Salvati, E; Shi, X; Sun, W; Teo, W D; Thom, J; Thompson, J; Vaughan, J; Weng, Y; Winstrom, L; Wittich, P; Biselli, A; Cirino, G; Winn, D; Abdullin, S; Albrow, M; Anderson, J; Apollinari, G; Atac, M; Bakken, J A; Banerjee, S; Bauerdick, L A T; Beretvas, A; Berryhill, J; Bhat, P C; Bloch, I; Borcherding, F; Burkett, K; Butler, J N; Chetluru, V; Cheung, H W K; Chlebana, F; Cihangir, S; Cooper, W; Eartly, D P; Elvira, V D; Esen, S; Fisk, I; Freeman, J; Gao, Y; Gottschalk, E; Green, D; Gunthoti, K; Gutsche, O; Hanlon, J; Harris, R M; Hirschauer, J; Hooberman, B; Jensen, H; Johnson, M; Joshi, U; Khatiwada, R; Klima, B; Kousouris, K; Kunori, S; Kwan, S; Leonidopoulos, C; Limon, P; Lincoln, D; Lipton, R; Lykken, J; Maeshima, K; Marraffino, J M; Mason, D; McBride, P; Miao, T; Mishra, K; Mrenna, S; Musienko, Y; Newman-Holmes, C; O'Dell, V; Pordes, R; Prokofyev, O; Saoulidou, N; Sexton-Kennedy, E; Sharma, S; Spalding, W J; Spiegel, L; Tan, P; Taylor, L; Tkaczyk, S; Uplegger, L; Vaandering, E W; Vidal, R; Whitmore, J; Wu, W; Yang, F; Yumiceva, F; Yun, J C; Acosta, D; Avery, P; Bourilkov, D; Chen, M; De Gruttola, M; Di Giovanni, G P; Dobur, D; Drozdetskiy, A; Field, R D; Fisher, M; Fu, Y; Furic, I K; Gartner, J; Kim, B; Konigsberg, J; Korytov, A; Kropivnitskaya, A; Kypreos, T; Matchev, K; Mitselmakher, G; Muniz, L; Prescott, C; Remington, R; Schmitt, M; Scurlock, B; Sellers, P; Skhirtladze, N; Snowball, M; Wang, D; Yelton, J; Zakaria, M; Ceron, C; Gaultney, V; Kramer, L; Lebolo, L M; Linn, S; Markowitz, P; Martinez, G; Mesa, D; Rodriguez, J L; Adams, T; Askew, A; Bochenek, J; Chen, J; Diamond, B; Gleyzer, S V; Haas, J; Hagopian, S; Hagopian, V; Jenkins, M; Johnson, K F; Prosper, H; Quertenmont, L; Sekmen, S; Veeraraghavan, V; Baarmand, M M; Dorney, B; Guragain, S; Hohlmann, M; Kalakhety, H; Ralich, R; Vodopiyanov, I; Adams, M R; Anghel, I M; Apanasevich, L; Bai, Y; Bazterra, V E; Betts, R R; Callner, J; Cavanaugh, R; Dragoiu, C; Gauthier, L; Gerber, C E; Hamdan, S; Hofman, D J; Khalatyan, S; Kunde, G J; Lacroix, F; Malek, M; O'Brien, C; Silvestre, C; Smoron, A; Strom, D; Varelas, N; Akgun, U; Albayrak, E A; Bilki, B; Clarida, W; Duru, F; Lae, C K; McCliment, E; Merlo, J-P; Mermerkaya, H; Mestvirishvili, A; Moeller, A; Nachtman, J; Newsom, C R; Norbeck, E; Olson, J; Onel, Y; Ozok, F; Sen, S; Wetzel, J; Yetkin, T; Yi, K; Barnett, B A; Blumenfeld, B; Bonato, A; Eskew, C; Fehling, D; Giurgiu, G; Gritsan, A V; Guo, Z J; Hu, G; Maksimovic, P; Rappoccio, S; Swartz, M; Tran, N V; Whitbeck, A; Baringer, P; Bean, A; Benelli, G; Grachov, O; Kenny, R P; Murray, M; Noonan, D; Sanders, S; Wood, J S; Zhukova, V; Barfuss, A F; Bolton, T; Chakaberia, I; Ivanov, A; Khalil, S; Makouski, M; Maravin, Y; Shrestha, S; Svintradze, I; Wan, Z; Gronberg, J; Lange, D; Wright, D; Baden, A; Boutemeur, M; Eno, S C; Ferencek, D; Gomez, J A; Hadley, N J; Kellogg, R G; Kirn, M; Lu, Y; Mignerey, A C; Rossato, K; Rumerio, P; Santanastasio, F; Skuja, A; Temple, J; Tonjes, M B; Tonwar, S C; Twedt, E; Alver, B; Bauer, G; Bendavid, J; Busza, W; Butz, E; Cali, I A; Chan, M; Dutta, V; Everaerts, P; Ceballos, G Gomez; Goncharov, M; Hahn, K A; Harris, P; Kim, Y; Klute, M; Lee, Y-J; Li, W; Loizides, C; Luckey, P D; Ma, T; Nahn, S; Paus, C; Ralph, D; Roland, C; Roland, G; Rudolph, M; Stephans, G S F; Stöckli, F; Sumorok, K; Sung, K; Wenger, E A; Xie, S; Yang, M; Yilmaz, Y; Yoon, A S; Zanetti, M; Cooper, S I; Cushman, P; Dahmes, B; De Benedetti, A; Dudero, P R; Franzoni, G; Haupt, J; Klapoetke, K; Kubota, Y; Mans, J; Rekovic, V; Rusack, R; Sasseville, M; Singovsky, A; Cremaldi, L M; Godang, R; Kroeger, R; Perera, L; Rahmat, R; Sanders, D A; Summers, D; Bloom, K; Bose, S; Butt, J; Claes, D R; Dominguez, A; Eads, M; Keller, J; Kelly, T; Kravchenko, I; Lazo-Flores, J; Malbouisson, H; Malik, S; Snow, G R; Baur, U; Godshalk, A; Iashvili, I; Jain, S; Kharchilava, A; Kumar, A; Shipkowski, S P; Smith, K; Alverson, G; Barberis, E; Baumgartel, D; Boeriu, O; Chasco, M; Reucroft, S; Swain, J; Trocino, D; Wood, D; Zhang, J; Anastassov, A; Kubik, A; Odell, N; Ofierzynski, R A; Pollack, B; Pozdnyakov, A; Schmitt, M; Stoynev, S; Velasco, M; Won, S; Antonelli, L; Berry, D; Hildreth, M; Jessop, C; Karmgard, D J; Kolb, J; Kolberg, T; Lannon, K; Luo, W; Lynch, S; Marinelli, N; Morse, D M; Pearson, T; Ruchti, R; Slaunwhite, J; Valls, N; Wayne, M; Ziegler, J; Bylsma, B; Durkin, L S; Gu, J; Hill, C; Killewald, P; Kotov, K; Ling, T Y; Rodenburg, M; Williams, G; Adam, N; Berry, E; Elmer, P; Gerbaudo, D; Halyo, V; Hebda, P; Hunt, A; Jones, J; Laird, E; Pegna, D Lopes; Marlow, D; Medvedeva, T; Mooney, M; Olsen, J; Piroué, P; Quan, X; Saka, H; Stickland, D; Tully, C; Werner, J S; Zuranski, A; Acosta, J G; Huang, X T; Lopez, A; Mendez, H; Oliveros, S; Vargas, J E Ramirez; Zatserklyaniy, A; Alagoz, E; Barnes, V E; Bolla, G; Borrello, L; Bortoletto, D; Everett, A; Garfinkel, A F; Gutay, L; Hu, Z; Jones, M; Koybasi, O; Kress, M; Laasanen, A T; Leonardo, N; Liu, C; Maroussov, V; Merkel, P; Miller, D H; Neumeister, N; Shipsey, I; Silvers, D; Svyatkovskiy, A; Yoo, H D; Zablocki, J; Zheng, Y; Jindal, P; Parashar, N; Boulahouache, C; Cuplov, V; Ecklund, K M; Geurts, F J M; Padley, B P; Redjimi, R; Roberts, J; Zabel, J; Betchart, B; Bodek, A; Chung, Y S; Covarelli, R; de Barbaro, P; Demina, R; Eshaq, Y; Flacher, H; Garcia-Bellido, A; Goldenzweig, P; Gotra, Y; Han, J; Harel, A; Miner, D C; Orbaker, D; Petrillo, G; Vishnevskiy, D; Zielinski, M; Bhatti, A; Ciesielski, R; Demortier, L; Goulianos, K; Lungu, G; Malik, S; Mesropian, C; Yan, M; Atramentov, O; Barker, A; Duggan, D; Gershtein, Y; Gray, R; Halkiadakis, E; Hidas, D; Hits, D; Lath, A; Panwalkar, S; Patel, R; Richards, A; Rose, K; Schnetzer, S; Somalwar, S; Stone, R; Thomas, S; Cerizza, G; Hollingsworth, M; Spanier, S; Yang, Z C; York, A; Eusebi, R; Gilmore, J; Gurrola, A; Kamon, T; Khotilovich, V; Montalvo, R; Osipenkov, I; Pakhotin, Y; Pivarski, J; Safonov, A; Sengupta, S; Tatarinov, A; Toback, D; Weinberger, M; Akchurin, N; Bardak, C; Damgov, J; Jeong, C; Kovitanggoon, K; Lee, S W; Mane, P; Roh, Y; Sill, A; Volobouev, I; Wigmans, R; Yazgan, E; Appelt, E; Brownson, E; Engh, D; Florez, C; Gabella, W; Issah, M; Johns, W; Kurt, P; Maguire, C; Melo, A; Sheldon, P; Snook, B; Tuo, S; Velkovska, J; Arenton, M W; Balazs, M; Boutle, S; Cox, B; Francis, B; Hirosky, R; Ledovskoy, A; Lin, C; Neu, C; Yohay, R; Gollapinni, S; Harr, R; Karchin, P E; Lamichhane, P; Mattson, M; Milstène, C; Sakharov, A; Anderson, M; Bachtis, M; Bellinger, J N; Carlsmith, D; Dasu, S; Efron, J; Flood, K; Gray, L; Grogg, K S; Grothe, M; Hall-Wilton, R; Herndon, M; Klabbers, P; Klukas, J; Lanaro, A; Lazaridis, C; Leonard, J; Loveless, R; Mohapatra, A; Palmonari, F; Reeder, D; Ross, I; Savin, A; Smith, W H; Swanson, J; Weinberg, M

    2011-09-23

    The inclusive jet cross section is measured in pp collisions with a center-of-mass energy of 7 TeV at the Large Hadron Collider using the CMS experiment. The data sample corresponds to an integrated luminosity of 34 pb(-1). The measurement is made for jet transverse momenta in the range 18-1100 GeV and for absolute values of rapidity less than 3. The measured cross section extends to the highest values of jet p(T) ever observed and, within the experimental and theoretical uncertainties, is generally in agreement with next-to-leading-order perturbative QCD predictions.

  13. Density functional theory studies on molecular structure and vibrational spectra of NLO crystal L-phenylalanine phenylalanium nitrate for THz application

    NASA Astrophysics Data System (ADS)

    Amalanathan, M.; Hubert Joe, I.; Rastogi, V. K.

    2011-12-01

    Molecular structure, FT-IR and Raman spectra of L-phenylalanine phenylalanium nitrate have been investigated using density functional theory calculation. The polarizability and hyperpolarizability value of the crystal is also calculated. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction. Simultaneous activation of ring C sbnd C stretching modes shows the non-centrosymmetric symmetry. Terahertz time-domain spectroscopy has been used to detect the absorption spectra in the frequency range from 0.05 to 1.3 THz. Theoretically predicted β value exhibits the high nonlinear optical activity.

  14. Spin-resolved inelastic mean free path of slow electrons in Fe.

    PubMed

    Zdyb, R; Bauer, E

    2013-07-10

    The spin-dependent reflectivity of slow electrons from ultrathin Fe films on W(110) has been measured with spin polarized low energy electron microscopy. From the amplitude of the quantum size oscillations observed in the reflectivity curves the spin-dependent inelastic mean free path (IMFP) of electrons in Fe has been determined in the energy range from 5 to 16 eV above the vacuum level. The resulting IMFP values for the spin-up electrons are clearly larger than those for the spin-down electrons and the difference between the two values decreases with increasing electron energy in agreement with theoretical predictions.

  15. Measurement of the Inclusive Jet Cross Section in pp Collisions at √s=7 TeV

    DOE PAGES

    Chatrchyan, S.; Khachatryan, V.; Sirunyan, A. M.; ...

    2011-09-19

    The inclusive jet cross section is measured in pp collisions with a center-of-mass energy of 7 TeV at the Large Hadron Collider using the CMS experiment. The data sample corresponds to an integrated luminosity of 34 pb⁻¹. The measurement is made for jet transverse momenta in the range 18–1100 GeV and for absolute values of rapidity less than 3. The measured cross section extends to the highest values of jet pT ever observed and, within the experimental and theoretical uncertainties, is generally in agreement with next-to-leading-order perturbative QCD predictions.

  16. Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

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

    Yan, Fangyong; Lartey, Michael; Damodaran, Krishnan

    2013-01-01

    Ionic liquids are an emerging class of materials with applications in a variety of fields. Steady progress has been made in the creation of ionic liquids tailored to specific applications. However, the understanding of the underlying structure–property relationships has been slower to develop. As a step in the effort to alleviate this deficiency, the influence of side groups on ionic liquid properties has been studied through an integrated approach utilizing synthesis, experimental determination of properties, and simulation techniques. To achieve this goal, a classical force field in the framework of OPLS/Amber force fields has been developed to predict ionic liquidmore » properties accurately. Cu(I)-catalyzed click chemistry was employed to synthesize triazolium-based ionic liquids with diverse side groups. Values of densities were predicted within 3% of experimental values, whereas self-diffusion coefficients were underestimated by about an order of magnitude though the trends were in excellent agreement, the activation energy calculated in simulation correlates well with experimental values. The predicted Henry coefficient for CO{sub 2} solubility reproduced the experimentally observed trends. This study highlights the importance of integrating experimental and computational approaches in property prediction and materials development, which is not only useful in the development of ionic liquids for CO{sub 2} capture but has application in many technological fields.« less

  17. Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort

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

    Yan, Fangyong; Lartey, Michael; Damodaran, Krishnan

    Ionic liquids are an emerging class of materials with applications in a variety of fields. Steady progress has been made in the creation of ionic liquids tailored to specific applications. However, the understanding of the underlying structure–property relationships has been slower to develop. As a step in the effort to alleviate this deficiency, the influence of side groups on ionic liquid properties has been studied through an integrated approach utilizing synthesis, experimental determination of properties, and simulation techniques. To achieve this goal, a classical force field in the framework of OPLS/Amber force fields has been developed to predict ionic liquidmore » properties accurately. Cu(I)-catalyzed click chemistry was employed to synthesize triazolium-based ionic liquids with diverse side groups. Values of densities were predicted within 3% of experimental values, whereas self-diffusion coefficients were underestimated by about an order of magnitude though the trends were in excellent agreement, the activation energy calculated in simulation correlates well with experimental values. The predicted Henry coefficient for CO{sub 2} solubility reproduced the experimentally observed trends. This study highlights the importance of integrating experimental and computational approaches in property prediction and materials development, which is not only useful in the development of ionic liquids for CO{sub 2} capture but has application in many technological fields.« less

  18. Measurement of photoemission and secondary emission from laboratory dust grains

    NASA Technical Reports Server (NTRS)

    Hazelton, Robert C.; Yadlowsky, Edward J.; Settersten, Thomas B.; Spanjers, Gregory G.; Moschella, John J.

    1995-01-01

    The overall goal of this project is experimentally determine the emission properties of dust grains in order to provide theorists and modelers with an accurate data base to use in codes that predict the charging of grains in various plasma environments encountered in the magnetospheres of the planets. In general these modelers use values which have been measured on planar, bulk samples of the materials in question. The large enhancements expected due to the small size of grains can have a dramatic impact upon the predictions and the ultimate utility of these predictions. The first experimental measurement of energy resolved profiles of the secondary electron emission coefficient, 6, of sub-micron diameter particles has been accomplished. Bismuth particles in the size range of .022 to .165 micrometers were generated in a moderate pressure vacuum oven (average size is a function of oven temperature and pressure) and introduced into a high vacuum chamber where they interacted with a high energy electron beam (0.4 to 20 keV). Large enhancements in emission were observed with a peak value, delta(sub max) = 4. 5 measured for the ensemble of particles with a mean size of .022 micrometers. This is in contrast to the published value, delta(sub max) = 1.2, for bulk bismuth. The observed profiles are in general agreement with recent theoretical predictions made by Chow et al. at UCSD.

  19. Theoretical prediction of Grüneisen parameter for SiO{sub 2}.TiO{sub 2} bulk metallic glasses

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

    Singh, Chandra K.; Pandey, Brijesh K., E-mail: bkpmmmec11@gmail.com; Pandey, Anjani K.

    2016-05-23

    The Grüneisen parameter (γ) is very important to decide the limitations for the prediction of thermoelastic properties of bulk metallic glasses. It can be defined in terms of microscopic and macroscopic parameters of the material in which former is based on vibrational frequencies of atoms in the material while later is closely related to its thermodynamic properties. Different formulation and equation of states are used by the pioneer researchers of this field to predict the true sense of Gruneisen parameter for BMG but for SiO{sub 2}.TiO{sub 2} very few and insufficient information is available till now. In the present workmore » we have tested the validity of two different isothermal EOS viz. Poirrior-Tarantola EOS and Usual-Tait EOS to predict the true value of Gruneisen parameter for SiO{sub 2}.TiO{sub 2} as a function of compression. Using different thermodynamic limitations related to the material constraints and analyzing obtained result it is concluded that the Poirrior-Tarantola EOS gives better numeric values of Grüneisen parameter (γ) for SiO{sub 2}.TiO{sub 2} BMG.« less

  20. The stopping power and energy straggling of heavy ions in silicon nitride and polypropylene

    NASA Astrophysics Data System (ADS)

    Mikšová, R.; Hnatowicz, V.; Macková, A.; Malinský, P.; Slepička, P.

    2015-07-01

    The stopping power and energy straggling of 12C3+ and 16O3+ ions with energies between 4.5 and 7.8 MeV in a 0.166-μm-thin silicon nitride and in 4-μm-thin polypropylene foils were measured by means of an indirect transmission method using a half-covered PIPS detector. Ions scattered from a thin gold layer under a scattering angle of 150° were used. The energy spectra of back-scattered and decelerated ions were registered and evaluated simultaneously. The measured stopping powers were compared with the theoretical predictions simulated by SRIM-2008 and MSTAR codes. SRIM prediction of energy stopping is reasonably close to the experimentally obtained values comparing to MSTAR values. Better agreement between experimental and predicted data was observed for C3+ ion energy losses comparing to O3+ ions. The experimental data from Paul's database and our previous experimental data were also discussed. The obtained experimental energy-straggling data were compared to those calculated by using Bohr's, Yang's models etc. The predictions by Yang are in good agreement with our experiment within a frame of uncertainty of 25%.

  1. Effect of small scattering centers on the thermoelectric properties of p-type SiGe alloys

    NASA Technical Reports Server (NTRS)

    Beaty, John S.; Rolfe, Jonathan L.; Vandersande, Jan W.

    1991-01-01

    Theory predicts that the addition of ultra-fine, inert, phonon-scattering centers to thermoelectric materials will reduce their thermal conductivity. To investigate this prediction, ultrafine particulates (20 to 120 A) of silicon nitride have been added to boron-doped, p-type, 80/20 SiGe. All of the SiGe samples produced from ultrafine powder have lower thermal conductivities than standard SiGe, but high-temperature heat treatment increases the thermal conductivity back to the value for standard SiGe. However, the SiGe samples with silicon nitride, inert, phonon-scattering centers retained the lower thermal conductivity after several heat treatments. A reduction of approximately 25 percent in thermal conductivity has been achieved in these samples. The magnitude of the reduction agrees with theoretical predictions.

  2. Design of a fully compliant bistable micromechanism for switching devices

    NASA Astrophysics Data System (ADS)

    Chang, Hsin-An; Tsay, Jinni; Sung, Cheng-Kuo

    2001-11-01

    This paper proposes a design of a bistable micromechanism for the application of switching devices. The topology of a fully compliant four-bar mechanism is adopted herein. The central mass of the mechanism is employed as a carriage to carry switching components, such as mirror, electrical contact, etc. The equations that predict the existence of bistable states, the extreme positions of the motion range and the maximum stress states of members were derived. MUMPs provided by Cronos Integrated Microsystems fabricated the proposed micromechanisms for the purpose of verifying the theoretical predictions. Finally, an experimental rig was established. The bistable mechanisms were switched either by the probe or actuators to push the central mass. The experimental results demonstrated that the motions observed approximately met the predicted values.

  3. Detecting chaos, determining the dimensions of tori and predicting slow diffusion in Fermi-Pasta-Ulam lattices by the Generalized Alignment Index method

    NASA Astrophysics Data System (ADS)

    Skokos, C.; Bountis, T.; Antonopoulos, C.

    2008-12-01

    The recently introduced GALI method is used for rapidly detecting chaos, determining the dimensionality of regular motion and predicting slow diffusion in multi-dimensional Hamiltonian systems. We propose an efficient computation of the GALIk indices, which represent volume elements of k randomly chosen deviation vectors from a given orbit, based on the Singular Value Decomposition (SVD) algorithm. We obtain theoretically and verify numerically asymptotic estimates of GALIs long-time behavior in the case of regular orbits lying on low-dimensional tori. The GALIk indices are applied to rapidly detect chaotic oscillations, identify low-dimensional tori of Fermi-Pasta-Ulam (FPU) lattices at low energies and predict weak diffusion away from quasiperiodic motion, long before it is actually observed in the oscillations.

  4. Verification of the directivity index and other measures of directivity in predicting directional benefit

    NASA Astrophysics Data System (ADS)

    Dittberner, Andrew; Bentler, Ruth

    2005-09-01

    The relationship between various directivity measures and subject performance with directional microphone hearing aids was determined. Test devices included first- and second-order directional microphones. Recordings of sentences and noise (Hearing in Noise Test, HINT) were made through each test device in simple, complex, and anisotropic background noise conditions. Twenty-six subjects, with normal hearing, were administered the HINT test recordings, and directional benefit was computed. These measures were correlated to theoretical, free-field, and KEMAR DI values, as well as front-to-back ratios, in situ SNRs, and a newly proposed Db-SNR, wherein a predictive value of the SNR improvement is calculated as a function of the noise source incidence. The different predictive scores showed high correlation to the measured directional benefit scores in the complex (diffuse-like) background noise condition (r=0.89-0.97, p<0.05) but not across all background noise conditions (r=0.45-0.97, p<0.05). The Db-SNR approach and the in situ SNR measures provided excellent prediction of subject performance in all background noise conditions (0.85-0.97, p<0.05) None of the predictive measures could account for the effects of reverberation on the speech signal (r=0.35-0.40, p<0.05).

  5. Quantitative Studies of the Optical and UV Spectra of Galactic Early B Supergiants

    NASA Technical Reports Server (NTRS)

    Searle, S. C.; Prinja, R. K.; Massa, D.; Ryans, R.

    2008-01-01

    We undertake an optical and ultraviolet spectroscopic analysis of a sample of 20 Galactic B0-B5 supergiants of luminosity classes Ia, Ib, Iab, and II. Fundamental stellar parameters are obtained from optical diagnostics and a critical comparison of the model predictions to observed UV spectral features is made. Methods. Fundamental parameters (e.g., T(sub eff), log L(sub *), mass-loss rates and CNO abundances) are derived for individual stars using CMFGEN, a nLTE, line-blanketed model atmosphere code. The impact of these newly derived parameters on the Galactic B supergiant Ten scale, mass discrepancy, and wind-momentum luminosity relation is examined. Results. The B supergiant temperature scale derived here shows a reduction of about 1000-3000 K compared to previous results using unblanketed codes. Mass-loss rate estimates are in good agreement with predicted theoretical values, and all of the 20 BO-B5 supergiants analysed show evidence of CNO processing. A mass discrepancy still exists between spectroscopic and evolutionary masses, with the largest discrepancy occuring at log (L/(solar)L approx. 5.4. The observed WLR values calculated for B0-B0.7 supergiants are higher than predicted values, whereas the reverse is true for B1-B5 supergiants. This means that the discrepancy between observed and theoretical values cannot be resolved by adopting clumped (i.e., lower) mass-loss rates as for O stars. The most surprising result is that, although CMFGEN succeeds in reproducing the optical stellar spectrum accurately, it fails to precisely reproduce key UV diagnostics, such as the N v and C IV P Cygni profiles. This problem arises because the models are not ionised enough and fail to reproduce the full extent of the observed absorption trough of the P Cygni profiles. Conclusions. Newly-derived fundamental parameters for early B supergiants are in good agreement with similar work in the field. The most significant discovery, however, is the failure of CMFGEN to predict the correct ionisation fraction for some ions. Such findings add further support to revising the current standard model of massive star winds, as our understanding of these winds is incomplete without a precise knowledge of the ionisation structure and distribution of clumping in the wind. Key words. techniques: spectroscopic - stars: mass-loss - stars: supergiants - stars: abundances - stars: atmospheres - stars: fundamental parameters

  6. How Costs Influence Decision Values for Mixed Outcomes

    PubMed Central

    Talmi, Deborah; Pine, Alex

    2012-01-01

    The things that we hold dearest often require a sacrifice, as epitomized in the maxim “no pain, no gain.” But how is the subjective value of outcomes established when they consist of mixtures of costs and benefits? We describe theoretical models for the integration of costs and benefits into a single value, drawing on both the economic and the empirical literatures, with the goal of rendering them accessible to the neuroscience community. We propose two key assays that go beyond goodness of fit for deciding between the dominant additive model and four varieties of interactive models. First, how they model decisions between costs when reward is not on offer; and second, whether they predict changes in reward sensitivity when costs are added to outcomes, and in what direction. We provide a selective review of relevant neurobiological work from a computational perspective, focusing on those studies that illuminate the underlying valuation mechanisms. Cognitive neuroscience has great potential to decide which of the theoretical models is actually employed by our brains, but empirical work has yet to fully embrace this challenge. We hope that future research improves our understanding of how our brain decides whether mixed outcomes are worthwhile. PMID:23112758

  7. Dual-energy X-ray absorptiometry: analysis of pediatric fat estimate errors due to tissue hydration effects.

    PubMed

    Testolin, C G; Gore, R; Rivkin, T; Horlick, M; Arbo, J; Wang, Z; Chiumello, G; Heymsfield, S B

    2000-12-01

    Dual-energy X-ray absorptiometry (DXA) percent (%) fat estimates may be inaccurate in young children, who typically have high tissue hydration levels. This study was designed to provide a comprehensive analysis of pediatric tissue hydration effects on DXA %fat estimates. Phase 1 was experimental and included three in vitro studies to establish the physical basis of DXA %fat-estimation models. Phase 2 extended phase 1 models and consisted of theoretical calculations to estimate the %fat errors emanating from previously reported pediatric hydration effects. Phase 1 experiments supported the two-compartment DXA soft tissue model and established that pixel ratio of low to high energy (R values) are a predictable function of tissue elemental content. In phase 2, modeling of reference body composition values from birth to age 120 mo revealed that %fat errors will arise if a "constant" adult lean soft tissue R value is applied to the pediatric population; the maximum %fat error, approximately 0.8%, would be present at birth. High tissue hydration, as observed in infants and young children, leads to errors in DXA %fat estimates. The magnitude of these errors based on theoretical calculations is small and may not be of clinical or research significance.

  8. Experimental studies by complementary terahertz techniques and semi-classical calculations of N2- broadening coefficients of CH335Cl

    NASA Astrophysics Data System (ADS)

    Guinet, M.; Rohart, F.; Buldyreva, J.; Gupta, V.; Eliet, S.; Motiyenko, R. A.; Margulès, L.; Cuisset, A.; Hindle, F.; Mouret, G.

    2012-07-01

    Room-temperature N2-broadening coefficients of methyl chloride rotational lines are measured over a large interval of quantum numbers (6≤J≤50, 0≤K≤18) by a submillimeter frequency-multiplication chain (J≤31) and a terahertz photomixing continuous-wave spectrometer (J≥31). In order to check the accuracy of both techniques, the measurements of identical lines are compared for J=31. The pressure broadening coefficients are deduced from line fits using mainly a Voigt profile model. The excellent signal-to-noise ratio of the frequency-multiplication scheme highlights some speed dependence effect on the line shape. Theoretical values of these coefficients are calculated by a semi-classical approach with exact trajectories. An intermolecular potential including atom-atom interactions is used for the first time. It is shown that, contrary to the previous theoretical predictions, the contributions of short-range forces are important for all values of the rotational quantum numbers. Additional testing of modifications required in the semi-classical formalism for a correct application of the cumulant expansion is also performed. It is stated that the use of the cumulant average on the rotational states of the perturbing molecule leads, for high J and small K values, to slightly higher line-broadening coefficients, as expected for the relatively strong interacting CH3Cl-N2 system. The excellent agreement between the theoretical and the experimental results ensures the reliability of these data.

  9. Remarkable influence of slack on the vibration of a single-walled carbon nanotube resonator.

    PubMed

    Ning, Zhiyuan; Fu, Mengqi; Wu, Gongtao; Qiu, Chenguang; Shu, Jiapei; Guo, Yao; Wei, Xianlong; Gao, Song; Chen, Qing

    2016-04-28

    We for the first time quantitatively investigate experimentally the remarkable influence of slack on the vibration of a single-walled carbon nanotube (SWCNT) resonator with a changeable channel length fabricated in situ inside a scanning electron microscope, compare the experimental results with the theoretical predictions calculated from the measured geometric and mechanical parameters of the same SWCNT, and find the following novel points. We demonstrate experimentally that as the slack s is increased from about zero to 1.8%, the detected vibration transforms from single-mode to multimode vibration, and the gate-tuning ability gradually attenuates for all the vibration modes. The quadratic tuning coefficient α decreases linearly with 1/√s when the gate voltage V(g)dc is small and the nanotube resonator operates in the beam regime. The linear tuning coefficient γ decreases linearly with 1/ (4√S) when V(g)dc has an intermediate value and the nanotube resonator operates in the catenary regime. The calculated α and γ fit the experimental values of the even in-plane mode reasonably well. As the slack is increased, the quality factor Q of the resonator linearly goes up, but the increase is far less steep than that predicted by the previous theoretical study. Our results are important to understand and design resonators based on CNT and other nanomaterials.

  10. Associations between adolescent siblings' relationship quality and similarity and differences in values.

    PubMed

    Kretschmer, Tina; Pike, Alison

    2010-08-01

    Theoretically framed by a self-determination perspective on value acquisition and taking into account research into sibling similarity and differences, the current study examined links between sibling relationship quality and adolescents' intrinsic values (benevolence and universalism) and extrinsic values (power, achievement, and materialism). Positive sibling experiences were expected to be positively linked to intrinsic values and negatively linked to extrinsic values, and negative experiences were hypothesized to fuel extrinsic values and thwart intrinsic values. Using a sample of 205 adolescent sibling pairs (older children M = 17.61 years, younger children M = 14.63 years) and multilevel modeling, we assessed within- and between-dyads differences to identify whether the sibling relationship functions as a correlate of values in a similar or different way for 2 siblings. Although siblings were not very similar in their values, sibling competition predicted sibling similarity in higher levels of extrinsic values and lower levels of intrinsic values. Implications for value acquisition research that so far has focused almost solely on parents and failed to acknowledge other processes within families are discussed.

  11. Residual zonal flows in tokamaks and stellarators at arbitrary wavelengths

    NASA Astrophysics Data System (ADS)

    Monreal, Pedro; Calvo, Iván; Sánchez, Edilberto; Parra, Félix I.; Bustos, Andrés; Könies, Axel; Kleiber, Ralf; Görler, Tobias

    2016-04-01

    In the linear collisionless limit, a zonal potential perturbation in a toroidal plasma relaxes, in general, to a non-zero residual value. Expressions for the residual value in tokamak and stellarator geometries, and for arbitrary wavelengths, are derived. These expressions involve averages over the lowest order particle trajectories, that typically cannot be evaluated analytically. In this work, an efficient numerical method for the evaluation of such expressions is reported. It is shown that this method is faster than direct gyrokinetic simulations performed with the Gene and EUTERPE codes. Calculations of the residual value in stellarators are provided for much shorter wavelengths than previously available in the literature. Electrons must be treated kinetically in stellarators because, unlike in tokamaks, kinetic electrons modify the residual value even at long wavelengths. This effect, that had already been predicted theoretically, is confirmed by gyrokinetic simulations.

  12. The value of body weight measurement to assess dehydration in children.

    PubMed

    Pruvost, Isabelle; Dubos, François; Chazard, Emmanuel; Hue, Valérie; Duhamel, Alain; Martinot, Alain

    2013-01-01

    Dehydration secondary to gastroenteritis is one of the most common reasons for office visits and hospital admissions. The indicator most commonly used to estimate dehydration status is acute weight loss. Post-illness weight gain is considered as the gold-standard to determine the true level of dehydration and is widely used to estimate weight loss in research. To determine the value of post-illness weight gain as a gold standard for acute dehydration, we conducted a prospective cohort study in which 293 children, aged 1 month to 2 years, with acute diarrhea were followed for 7 days during a 3-year period. The main outcome measures were an accurate pre-illness weight (if available within 8 days before the diarrhea), post-illness weight, and theoretical weight (predicted from the child's individual growth chart). Post-illness weight was measured for 231 (79%) and both theoretical and post-illness weights were obtained for 111 (39%). Only 62 (21%) had an accurate pre-illness weight. The correlation between post-illness and theoretical weight was excellent (0.978), but bootstrapped linear regression analysis showed that post-illness weight underestimated theoretical weight by 0.48 kg (95% CI: 0.06-0.79, p<0.02). The mean difference in the fluid deficit calculated was 4.0% of body weight (95% CI: 3.2-4.7, p<0.0001). Theoretical weight overestimated accurate pre-illness weight by 0.21 kg (95% CI: 0.08-0.34, p = 0.002). Post-illness weight underestimated pre-illness weight by 0.19 kg (95% CI: 0.03-0.36, p = 0.02). The prevalence of 5% dehydration according to post-illness weight (21%) was significantly lower than the prevalence estimated by either theoretical weight (60%) or clinical assessment (66%, p<0.0001).These data suggest that post-illness weight is of little value as a gold standard to determine the true level of dehydration. The performance of dehydration signs or scales determined by using post-illness weight as a gold standard has to be reconsidered.

  13. The Value of Body Weight Measurement to Assess Dehydration in Children

    PubMed Central

    Pruvost, Isabelle; Dubos, François; Chazard, Emmanuel; Hue, Valérie; Duhamel, Alain; Martinot, Alain

    2013-01-01

    Dehydration secondary to gastroenteritis is one of the most common reasons for office visits and hospital admissions. The indicator most commonly used to estimate dehydration status is acute weight loss. Post-illness weight gain is considered as the gold-standard to determine the true level of dehydration and is widely used to estimate weight loss in research. To determine the value of post-illness weight gain as a gold standard for acute dehydration, we conducted a prospective cohort study in which 293 children, aged 1 month to 2 years, with acute diarrhea were followed for 7 days during a 3-year period. The main outcome measures were an accurate pre-illness weight (if available within 8 days before the diarrhea), post-illness weight, and theoretical weight (predicted from the child’s individual growth chart). Post-illness weight was measured for 231 (79%) and both theoretical and post-illness weights were obtained for 111 (39%). Only 62 (21%) had an accurate pre-illness weight. The correlation between post-illness and theoretical weight was excellent (0.978), but bootstrapped linear regression analysis showed that post-illness weight underestimated theoretical weight by 0.48 kg (95% CI: 0.06–0.79, p<0.02). The mean difference in the fluid deficit calculated was 4.0% of body weight (95% CI: 3.2–4.7, p<0.0001). Theoretical weight overestimated accurate pre-illness weight by 0.21 kg (95% CI: 0.08–0.34, p = 0.002). Post-illness weight underestimated pre-illness weight by 0.19 kg (95% CI: 0.03–0.36, p = 0.02). The prevalence of 5% dehydration according to post-illness weight (21%) was significantly lower than the prevalence estimated by either theoretical weight (60%) or clinical assessment (66%, p<0.0001).These data suggest that post-illness weight is of little value as a gold standard to determine the true level of dehydration. The performance of dehydration signs or scales determined by using post-illness weight as a gold standard has to be reconsidered. PMID:23383058

  14. Acoustic energy relations in Mudejar-Gothic churches.

    PubMed

    Zamarreño, Teófilo; Girón, Sara; Galindo, Miguel

    2007-01-01

    Extensive objective energy-based parameters have been measured in 12 Mudejar-Gothic churches in the south of Spain. Measurements took place in unoccupied churches according to the ISO-3382 standard. Monoaural objective measures in the 125-4000 Hz frequency range and in their spatial distributions were obtained. Acoustic parameters: clarity C80, definition D50, sound strength G and center time Ts have been deduced using impulse response analysis through a maximum length sequence measurement system in each church. These parameters spectrally averaged according to the most extended criteria in auditoria in order to consider acoustic quality were studied as a function of source-receiver distance. The experimental results were compared with predictions given by classical and other existing theoretical models proposed for concert halls and churches. An analytical semi-empirical model based on the measured values of the C80 parameter is proposed in this work for these spaces. The good agreement between predicted values and experimental data for definition, sound strength, and center time in the churches analyzed shows that the model can be used for design predictions and other purposes with reasonable accuracy.

  15. Tensile and compressive modulus of elasticity of pultruded fiber-reinforced polymer composite materials

    NASA Astrophysics Data System (ADS)

    Lee, J. H.; Kim, S. H.; Park, J. K.; Choi, W. C.; Yoon, S. J.

    2018-06-01

    Many researches focused on the mechanical properties of steel and concrete have been carried out for applications in the construction industry. However, in order to clarify the mechanical properties of pultruded fiber-reinforced polymer (PFRP) structural members for construction, testing is needed. Deriving the mechanical properties of PFRP structural members through testing is difficult, however, because some members cannot be tested easily due to their cross-section dimensions. This paper reports a part of studies that attempt to present conservative results in the case of members that cannot be tested reasonably. The authors obtained and compared experimental and theoretical modulus of elasticity values. If the mechanical properties of PFRP members can be predicted using reasonable and conservative values, then the structure can be designed economically and safely even in the early design stages. To this end, this paper proposes a strain energy approach as a conservative and convenient way to predict the mechanical properties of PFRP structural members. The strain energy data obtained can be used to predict the mechanical properties of PFRP members in the construction field.

  16. Validation of a model for the cast-film process

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

    Chambon, F.; Ohlsson, S.; Silagy, D.

    1996-12-31

    We have developed a model of the cast-film process and compared theoretical predictions against experiments on a pilot line. Three polyethylenes with a markedly different level of melt elasticity were used in this evaluation; namely, a high pressure low density polyethylene, LDPE, and two linear low density polyethylenes, LLDPE-1 and LLDPE-2. The final film dimensions of the LDPE were found to be in good agreement with 1-D viscoelastic stationary predictions. Flow field visualization experiments indicate, however, a 2-D velocity field in the airgap between the extrusion die and the chill roll. Taking this observation into account, evolutions of the freemore » surface of the web along the airgap were recorded with LLDPE-2, our least elastic melt. An excellent agreement is found between these measurements and predictions of neck-in and edge bead with 2-D Newtonian stationary simulations. The time-dependent solution, which is based on a linear stability analysis, allows to identify a zone of draw resonance within the working space of the process, defined by the draw ratio, the Deborah number, and the web aspect ratio. It is predicted that increasing this latter parameter stabilizes the process until an optimum value is reached. Experiments with LLDPE-1 are shown to validate this unique theoretical result, thus allowing to increase the draw ratio by about 75%.« less

  17. Sound transmission loss of composite sandwich panels

    NASA Astrophysics Data System (ADS)

    Zhou, Ran

    Light composite sandwich panels are increasingly used in automobiles, ships and aircraft, because of the advantages they offer of high strength-to-weight ratios. However, the acoustical properties of these light and stiff structures can be less desirable than those of equivalent metal panels. These undesirable properties can lead to high interior noise levels. A number of researchers have studied the acoustical properties of honeycomb and foam sandwich panels. Not much work, however, has been carried out on foam-filled honeycomb sandwich panels. In this dissertation, governing equations for the forced vibration of asymmetric sandwich panels are developed. An analytical expression for modal densities of symmetric sandwich panels is derived from a sixth-order governing equation. A boundary element analysis model for the sound transmission loss of symmetric sandwich panels is proposed. Measurements of the modal density, total loss factor, radiation loss factor, and sound transmission loss of foam-filled honeycomb sandwich panels with different configurations and thicknesses are presented. Comparisons between the predicted sound transmission loss values obtained from wave impedance analysis, statistical energy analysis, boundary element analysis, and experimental values are presented. The wave impedance analysis model provides accurate predictions of sound transmission loss for the thin foam-filled honeycomb sandwich panels at frequencies above their first resonance frequencies. The predictions from the statistical energy analysis model are in better agreement with the experimental transmission loss values of the sandwich panels when the measured radiation loss factor values near coincidence are used instead of the theoretical values for single-layer panels. The proposed boundary element analysis model provides more accurate predictions of sound transmission loss for the thick foam-filled honeycomb sandwich panels than either the wave impedance analysis model or the statistical energy analysis model.

  18. Prediction of ore fluid metal concentrations from solid solution concentrations in ore-stage calcite: Application to the Illinois-Kentucky and Central Tennessee Mississippi Valley-type districts

    NASA Astrophysics Data System (ADS)

    Smith-Schmitz, Sarah E.; Appold, Martin S.

    2018-03-01

    Knowledge of the concentrations of Zn and Pb in Mississippi Valley-type (MVT) ore fluids is fundamental to understanding MVT deposit origin. Most previous attempts to quantify the concentrations of Zn and Pb in MVT ore fluids have focused on the analysis of fluid inclusions. However, these attempts have yielded ambiguous results due to possible contamination from secondary fluid inclusions, interferences from Zn and Pb in the host mineral matrix, and uncertainties about whether the measured Zn and Pb signals represent aqueous solute or accidental solid inclusions entrained within the fluid inclusions. The purpose of the present study, therefore, was to try to determine Zn and Pb concentrations in MVT ore fluids using an alternate method that avoids these ambiguities by calculating Zn and Pb concentrations in MVT ore fluids theoretically based on their solid solution concentrations in calcite. This method was applied to the Illinois-Kentucky and Central Tennessee districts, which both contain ore-stage calcite. Experimental partition coefficient (D) values from Rimstidt et al. (1998) and Tsusue and Holland (1966), and theoretical thermodynamic distribution coefficient (KD) values were employed in the present study. Ore fluid concentrations of Zn were likely most accurately predicted by Rimstidt et al. (1998) D values, based on their success in predicting known fluid inclusion concentrations of Mg and Mn, and likely also most accurately predicted ore fluid concentrations of Fe. All four of these elements have a divalent ionic radius smaller than that of Ca2+ and form carbonate minerals with the calcite structure. For both the Illinois-Kentucky and the Central Tennessee district, predicted ore fluid Zn and Fe concentrations were on the order of up to 10's of ppm. Ore fluid concentrations of Pb could only be predicted using Rimstidt et al. (1998) D values. However, these concentrations are unlikely to be reliable, as predicted ore fluid concentrations of Sr and Ba, which like Pb also have a divalent ionic radius larger than that of Ca2+ and form carbonate minerals with the aragonite structure, did not consistently agree well with known concentrations of Sr and Ba in fluid inclusions. The ore fluid Zn concentrations predicted in the present study lie within the range of Zn concentrations typical of modern sedimentary brines and are high enough to allow deposition of the observed amounts of Zn in the Illinois-Kentucky and Central Tennessee districts within ranges of geologically reasonable times and ore fluid flow velocities. If the pH of the Illinois-Kentucky and Central pH ore fluids was as low as current evidence suggests to be possible, then these ore fluids could simultaneously have transported enough sulfide with their Zn to account for the observed amounts of sphalerite in the districts.

  19. The role of predictive uncertainty in the operational management of reservoirs

    NASA Astrophysics Data System (ADS)

    Todini, E.

    2014-09-01

    The present work deals with the operational management of multi-purpose reservoirs, whose optimisation-based rules are derived, in the planning phase, via deterministic (linear and nonlinear programming, dynamic programming, etc.) or via stochastic (generally stochastic dynamic programming) approaches. In operation, the resulting deterministic or stochastic optimised operating rules are then triggered based on inflow predictions. In order to fully benefit from predictions, one must avoid using them as direct inputs to the reservoirs, but rather assess the "predictive knowledge" in terms of a predictive probability density to be operationally used in the decision making process for the estimation of expected benefits and/or expected losses. Using a theoretical and extremely simplified case, it will be shown why directly using model forecasts instead of the full predictive density leads to less robust reservoir management decisions. Moreover, the effectiveness and the tangible benefits for using the entire predictive probability density instead of the model predicted values will be demonstrated on the basis of the Lake Como management system, operational since 1997, as well as on the basis of a case study on the lake of Aswan.

  20. Prediction of Moisture Content for Congou Black Tea Withering Leaves Using Image Features and Nonlinear Method.

    PubMed

    Liang, Gaozhen; Dong, Chunwang; Hu, Bin; Zhu, Hongkai; Yuan, Haibo; Jiang, Yongwen; Hao, Guoshuang

    2018-05-18

    Withering is the first step in the processing of congou black tea. With respect to the deficiency of traditional water content detection methods, a machine vision based NDT (Non Destructive Testing) method was established to detect the moisture content of withered leaves. First, according to the time sequences using computer visual system collected visible light images of tea leaf surfaces, and color and texture characteristics are extracted through the spatial changes of colors. Then quantitative prediction models for moisture content detection of withered tea leaves was established through linear PLS (Partial Least Squares) and non-linear SVM (Support Vector Machine). The results showed correlation coefficients higher than 0.8 between the water contents and green component mean value (G), lightness component mean value (L * ) and uniformity (U), which means that the extracted characteristics have great potential to predict the water contents. The performance parameters as correlation coefficient of prediction set (Rp), root-mean-square error of prediction (RMSEP), and relative standard deviation (RPD) of the SVM prediction model are 0.9314, 0.0411 and 1.8004, respectively. The non-linear modeling method can better describe the quantitative analytical relations between the image and water content. With superior generalization and robustness, the method would provide a new train of thought and theoretical basis for the online water content monitoring technology of automated production of black tea.

  1. Dynamic hub load predicts cognitive decline after resective neurosurgery.

    PubMed

    Carbo, Ellen W S; Hillebrand, Arjan; van Dellen, Edwin; Tewarie, Prejaas; de Witt Hamer, Philip C; Baayen, Johannes C; Klein, Martin; Geurts, Jeroen J G; Reijneveld, Jaap C; Stam, Cornelis J; Douw, Linda

    2017-02-07

    Resective neurosurgery carries the risk of postoperative cognitive deterioration. The concept of 'hub (over)load', caused by (over)use of the most important brain regions, has been theoretically postulated in relation to symptomatology and neurological disease course, but lacks experimental confirmation. We investigated functional hub load and postsurgical cognitive deterioration in patients undergoing lesion resection. Patients (n = 28) underwent resting-state magnetoencephalography and neuropsychological assessments preoperatively and 1-year after lesion resection. We calculated stationary hub load score (SHub) indicating to what extent brain regions linked different subsystems; high SHub indicates larger processing pressure on hub regions. Dynamic hub load score (DHub) assessed its variability over time; low values, particularly in combination with high SHub values, indicate increased load, because of consistently high usage of hub regions. Hypothetically, increased SHub and decreased DHub relate to hub overload and thus poorer/deteriorating cognition. Between time points, deteriorating verbal memory performance correlated with decreasing upper alpha DHub. Moreover, preoperatively low DHub values accurately predicted declining verbal memory performance. In summary, dynamic hub load relates to cognitive functioning in patients undergoing lesion resection: postoperative cognitive decline can be tracked and even predicted using dynamic hub load, suggesting it may be used as a prognostic marker for tailored treatment planning.

  2. Space Shuttle Main Engine performance analysis

    NASA Technical Reports Server (NTRS)

    Santi, L. Michael

    1993-01-01

    For a number of years, NASA has relied primarily upon periodically updated versions of Rocketdyne's power balance model (PBM) to provide space shuttle main engine (SSME) steady-state performance prediction. A recent computational study indicated that PBM predictions do not satisfy fundamental energy conservation principles. More recently, SSME test results provided by the Technology Test Bed (TTB) program have indicated significant discrepancies between PBM flow and temperature predictions and TTB observations. Results of these investigations have diminished confidence in the predictions provided by PBM, and motivated the development of new computational tools for supporting SSME performance analysis. A multivariate least squares regression algorithm was developed and implemented during this effort in order to efficiently characterize TTB data. This procedure, called the 'gains model,' was used to approximate the variation of SSME performance parameters such as flow rate, pressure, temperature, speed, and assorted hardware characteristics in terms of six assumed independent influences. These six influences were engine power level, mixture ratio, fuel inlet pressure and temperature, and oxidizer inlet pressure and temperature. A BFGS optimization algorithm provided the base procedure for determining regression coefficients for both linear and full quadratic approximations of parameter variation. Statistical information relative to data deviation from regression derived relations was also computed. A new strategy for integrating test data with theoretical performance prediction was also investigated. The current integration procedure employed by PBM treats test data as pristine and adjusts hardware characteristics in a heuristic manner to achieve engine balance. Within PBM, this integration procedure is called 'data reduction.' By contrast, the new data integration procedure, termed 'reconciliation,' uses mathematical optimization techniques, and requires both measurement and balance uncertainty estimates. The reconciler attempts to select operational parameters that minimize the difference between theoretical prediction and observation. Selected values are further constrained to fall within measurement uncertainty limits and to satisfy fundamental physical relations (mass conservation, energy conservation, pressure drop relations, etc.) within uncertainty estimates for all SSME subsystems. The parameter selection problem described above is a traditional nonlinear programming problem. The reconciler employs a mixed penalty method to determine optimum values of SSME operating parameters associated with this problem formulation.

  3. Periodic limb movements of sleep: empirical and theoretical evidence supporting objective at-home monitoring

    PubMed Central

    Moro, Marilyn; Goparaju, Balaji; Castillo, Jelina; Alameddine, Yvonne; Bianchi, Matt T

    2016-01-01

    Introduction Periodic limb movements of sleep (PLMS) may increase cardiovascular and cerebrovascular morbidity. However, most people with PLMS are either asymptomatic or have nonspecific symptoms. Therefore, predicting elevated PLMS in the absence of restless legs syndrome remains an important clinical challenge. Methods We undertook a retrospective analysis of demographic data, subjective symptoms, and objective polysomnography (PSG) findings in a clinical cohort with or without obstructive sleep apnea (OSA) from our laboratory (n=443 with OSA, n=209 without OSA). Correlation analysis and regression modeling were performed to determine predictors of periodic limb movement index (PLMI). Markov decision analysis with TreeAge software compared strategies to detect PLMS: in-laboratory PSG, at-home testing, and a clinical prediction tool based on the regression analysis. Results Elevated PLMI values (>15 per hour) were observed in >25% of patients. PLMI values in No-OSA patients correlated with age, sex, self-reported nocturnal leg jerks, restless legs syndrome symptoms, and hypertension. In OSA patients, PLMI correlated only with age and self-reported psychiatric medications. Regression models indicated only a modest predictive value of demographics, symptoms, and clinical history. Decision modeling suggests that at-home testing is favored as the pretest probability of PLMS increases, given plausible assumptions regarding PLMS morbidity, costs, and assumed benefits of pharmacological therapy. Conclusion Although elevated PLMI values were commonly observed, routinely acquired clinical information had only weak predictive utility. As the clinical importance of elevated PLMI continues to evolve, it is likely that objective measures such as PSG or at-home PLMS monitors will prove increasingly important for clinical and research endeavors. PMID:27540316

  4. Energy-loss straggling of 2-10 MeV/u Kr ions in gases

    NASA Astrophysics Data System (ADS)

    Vockenhuber, Christof; Jensen, Jens; Julin, Jaakko; Kettunen, Heikki; Laitinen, Mikko; Rossi, Mikko; Sajavaara, Timo; Osmani, Orkhan; Schinner, Andreas; Sigmund, Peter; Whitlow, Harry J.

    2013-07-01

    Measurements have been performed on a time-of-flight setup at the Jyväskylä K130 cyclotron, aiming at energy-loss straggling of heavy ions in gases. Theoretical predictions based on recently developed theory as well as an empirical interpolation formula predict that straggling can be more than ten times higher than Bohr straggling in the MeV/u regime. Our measurements with up to 9.3 MeV/u Kr ions on He, N2, Ne and Kr targets confirm this feature. Our calculations show the relative contributions of linear straggling, bunching including packing, and charge exchange. Our results for stopping cross sections are compatible with values from the literature.

  5. Theoretical colours for F and G dwarf stars.

    NASA Technical Reports Server (NTRS)

    Bell, R. A.

    1971-01-01

    Synthetic spectra have been computed for F and G dwarf stars, using a number of values of chemical abundance, Doppler broadening velocity, and damping constant. Metal abundances for a number of such stars have been obtained using computed and observed m(sub 1) and 40-52 colors. These abundances are in good agreement with spectroscopically determined ones. The c(sub 1) colors of such stars with exactly known trigonometric parallaxes have been used in order to determine how accurately absolute magnitudes can be predicted from the colors. Generally reasonable agreement can be obtained between observed and predicted absolute magnitudes for certain of these stars. The effects of interstellar reddening on the colors of the models are examined.

  6. Synergistic Effects of Expectancy and Value on Homework Engagement: The Case for a Within-Person Perspective.

    PubMed

    Nagengast, Benjamin; Trautwein, Ulrich; Kelava, Augustin; Lüdtke, Oliver

    2013-05-01

    Historically, expectancy-value models of motivation assumed a synergistic relation between expectancy and value: motivation is high only when both expectancy and value are high. Motivational processes were studied from a within-person perspective, with expectancies and values being assessed or experimentally manipulated across multiple domains and the focus being placed on intraindividual differences. In contrast, contemporary expectancy-value models in educational psychology concentrate almost exclusively on linear effects of expectancy and value on motivational outcomes, with a focus on between-person differences. Recent advances in latent variable methodology allow both issues to be addressed in observational studies. Using the expectancy-value model of homework motivation as a theoretical framework, this study estimated multilevel structural equation models with latent interactions in a sample of 511 secondary school students and found synergistic effects between domain-specific homework expectancy and homework value in predicting homework engagement in 6 subjects. This approach not only brings the "×" back into expectancy-value theory but also reestablishes the within-person perspective as the appropriate level of analysis for latent expectancy-value models.

  7. Fesbnd X (X = B, N) binary compounds: First-principles calculations of electronic structures, theoretic hardness and magnetic properties

    NASA Astrophysics Data System (ADS)

    Hui, Liangliang; Xie, Zhongjing; Li, Chunmei; Chen, Zhi-Qian

    2018-04-01

    The first-principles calculations are implemented to investigate the electronic structures, theoretic hardness and magnetic properties of iron borides and nitrides with four different crystal systems containing hexagonal (FeB2, ε-Fe3N), tetragonal (Fe2B, α″-Fe16N2), orthorhombic (α-FeB, θ-Fe3B, ζ-Fe2N), and cubic (zb-FeN, rs-FeN, γ‧-Fe4N, γ-Fe23B6) phase. The calculated lattice parameters using RPBE meet well with the experimental results. The cohesive energy and formation enthalpy values indicate the Fesbnd X (X = B, N) binary compounds are thermodynamically stable. Meanwhile, the h-FeB2 is most difficult phase for experimental synthesis among these interstitial compounds. Moreover, magnetic properties are discussed and show that the mean magnetic moments of o-Fe3B and c-Fe23B6 with the values of 2.227 μB and 2.256 μB per iron atom are approaching to that of pure iron (2.32 μB) while the c-Fe4N and t-Fe16N2 with the values of 2.51 and 2.48 μB are beyond that of pure α-Fe. The c-FeN phase shows nonmagnetic in zb-style while rs-type shows antiferromagnetic with a value of 2.52 μB. Furthermore, the average bonding length and Mulliken population combined with electronic structures are also analysed in this paper which provide that strong Fesbnd X and Xsbnd X covalent bonds are responsible for high hardness. Finally, the theoretic hardness of Xsbnd X, Fesbnd X and Fesbnd Fe bonds is predicted by semi empirical hardness theory.

  8. High-Area-Ratio Rocket Nozzle at High Combustion Chamber Pressure: Experimental and Analytical Validation

    NASA Technical Reports Server (NTRS)

    Jankovsky, Robert S.; Smith, Timothy D.; Pavli, Albert J.

    1999-01-01

    Experimental data were obtained on an optimally contoured nozzle with an area ratio of 1025:1 and on a truncated version of this nozzle with an area ratio of 440:1. The nozzles were tested with gaseous hydrogen and liquid oxygen propellants at combustion chamber pressures of 1800 to 2400 psia and mixture ratios of 3.89 to 6.15. This report compares the experimental performance, heat transfer, and boundary layer total pressure measurements with theoretical predictions of the current Joint Army, Navy, NASA, Air Force (JANNAF) developed methodology. This methodology makes use of the Two-Dimensional Kinetics (TDK) nozzle performance code. Comparisons of the TDK-predicted performance to experimentally attained thrust performance indicated that both the vacuum thrust coefficient and the vacuum specific impulse values were approximately 2.0-percent higher than the turbulent prediction for the 1025:1 configurations, and approximately 0.25-percent higher than the turbulent prediction for the 440:1 configuration. Nozzle wall temperatures were measured on the outside of a thin-walled heat sink nozzle during the test fittings. Nozzle heat fluxes were calculated front the time histories of these temperatures and compared with predictions made with the TDK code. The heat flux values were overpredicted for all cases. The results range from nearly 100 percent at an area ratio of 50 to only approximately 3 percent at an area ratio of 975. Values of the integral of the heat flux as a function of nozzle surface area were also calculated. Comparisons of the experiment with analyses of the heat flux and the heat rate per axial length also show that the experimental values were lower than the predicted value. Three boundary layer rakes mounted on the nozzle exit were used for boundary layer measurements. This arrangement allowed total pressure measurements to be obtained at 14 different distances from the nozzle wall. A comparison of boundary layer total pressure profiles and analytical predictions show good agreement for the first 0.5 in. from the nozzle wall; but the further into the core flow that measurements were taken, the more that TDK overpredicted the boundary layer thickness.

  9. 2D dynamic studies combined with the surface curvature analysis to predict Arias Intensity amplification

    NASA Astrophysics Data System (ADS)

    Torgoev, Almaz; Havenith, Hans-Balder

    2016-07-01

    A 2D elasto-dynamic modelling of the pure topographic seismic response is performed for six models with a total length of around 23.0 km. These models are reconstructed from the real topographic settings of the landslide-prone slopes situated in the Mailuu-Suu River Valley, Southern Kyrgyzstan. The main studied parameter is the Arias Intensity (Ia, m/sec), which is applied in the GIS-based Newmark method to regionally map the seismically-induced landslide susceptibility. This method maps the Ia values via empirical attenuation laws and our studies investigate a potential to include topographic input into them. Numerical studies analyse several signals with varying shape and changing central frequency values. All tests demonstrate that the spectral amplification patterns directly affect the amplification of the Ia values. These results let to link the 2D distribution of the topographically amplified Ia values with the parameter called as smoothed curvature. The amplification values for the low-frequency signals are better correlated with the curvature smoothed over larger spatial extent, while those values for the high-frequency signals are more linked to the curvature with smaller smoothing extent. The best predictions are provided by the curvature smoothed over the extent calculated according to Geli's law. The sample equations predicting the Ia amplification based on the smoothed curvature are presented for the sinusoid-shape input signals. These laws cannot be directly implemented in the regional Newmark method, as 3D amplification of the Ia values addresses more problem complexities which are not studied here. Nevertheless, our 2D results prepare the theoretical framework which can potentially be applied to the 3D domain and, therefore, represent a robust basis for these future research targets.

  10. Predictions of homogeneous nucleation rates for n-alkanes accounting for the diffuse phase interface and capillary waves.

    PubMed

    Planková, Barbora; Vinš, Václav; Hrubý, Jan

    2017-10-28

    Homogeneous droplet nucleation has been studied for almost a century but has not yet been fully understood. In this work, we used the density gradient theory (DGT) and considered the influence of capillary waves (CWs) on the predicted size-dependent surface tensions and nucleation rates for selected n-alkanes. The DGT model was completed by an equation of state (EoS) based on the perturbed-chain statistical associating fluid theory and compared to the classical nucleation theory and the Peng-Robinson EoS. It was found that the critical clusters are practically free of CWs because they are so small that even the smallest wavelengths of CWs do not fit into their finite dimensions. The CWs contribute to the entropy of the system and thus decrease the surface tension. A correction for the effect of CWs on the surface tension is presented. The effect of the different EoSs is relatively small because by a fortuitous coincidence their predictions are similar in the relevant range of critical cluster sizes. The difference of the DGT predictions to the classical nucleation theory computations is important but not decisive. Of the effects investigated, the most pronounced is the suppression of CWs which causes a sizable decrease of the predicted nucleation rates. The major difference between experimental nucleation rate data and theoretical predictions remains in the temperature dependence. For normal alkanes, this discrepancy is much stronger than observed, e.g., for water. Theoretical corrections developed here have a minor influence on the temperature dependency. We provide empirical equations correcting the predicted nucleation rates to values comparable with experiments.

  11. Predictions of homogeneous nucleation rates for n-alkanes accounting for the diffuse phase interface and capillary waves

    NASA Astrophysics Data System (ADS)

    Planková, Barbora; Vinš, Václav; Hrubý, Jan

    2017-10-01

    Homogeneous droplet nucleation has been studied for almost a century but has not yet been fully understood. In this work, we used the density gradient theory (DGT) and considered the influence of capillary waves (CWs) on the predicted size-dependent surface tensions and nucleation rates for selected n-alkanes. The DGT model was completed by an equation of state (EoS) based on the perturbed-chain statistical associating fluid theory and compared to the classical nucleation theory and the Peng-Robinson EoS. It was found that the critical clusters are practically free of CWs because they are so small that even the smallest wavelengths of CWs do not fit into their finite dimensions. The CWs contribute to the entropy of the system and thus decrease the surface tension. A correction for the effect of CWs on the surface tension is presented. The effect of the different EoSs is relatively small because by a fortuitous coincidence their predictions are similar in the relevant range of critical cluster sizes. The difference of the DGT predictions to the classical nucleation theory computations is important but not decisive. Of the effects investigated, the most pronounced is the suppression of CWs which causes a sizable decrease of the predicted nucleation rates. The major difference between experimental nucleation rate data and theoretical predictions remains in the temperature dependence. For normal alkanes, this discrepancy is much stronger than observed, e.g., for water. Theoretical corrections developed here have a minor influence on the temperature dependency. We provide empirical equations correcting the predicted nucleation rates to values comparable with experiments.

  12. Understanding unemployed people's job search behaviour, unemployment experience and well-being: a comparison of expectancy-value theory and self-determination theory.

    PubMed

    Vansteenkiste, Maarten; Lens, Willy; De Witte, Hans; Feather, N T

    2005-06-01

    Previous unemployment research has directly tested hypotheses derived from expectancy-value theory (EVT; Feather, 1982, 1990), but no comparative analysis has been executed with another motivational framework. In one large study with 446 unemployed people, separate analyses provided good evidence for predictions derived from both EVT and self-determination theory (SDT; Deci & Ryan, 1985, 2000). Comparative analyses indicated that the type of people's job search motivation, as conceptualized through the notions of autonomous versus controlled motivation within SDT, is an important predictor of people's unemployment experience and wellbeing, beyond people's strength of motivation assessed within EVT through expectancies of finding a job and employment value. The importance of simultaneously testing two theoretical frameworks is discussed.

  13. Solvation thermodynamics and the physical-chemical meaning of the constant in Abraham solvation equations.

    PubMed

    van Noort, Paul C M

    2012-04-01

    Abraham solvation equations find widespread use in environmental chemistry. Until now, the intercept in these equations was determined by fitting experimental data. To simplify the determination of the coefficients in Abraham solvation equations, this study derives theoretical expressions for the value of the intercept for various partition processes. To that end, a modification of the description of the Ben-Naim standard state into the van der Waals volume is proposed. Differences between predicted and fitted values of the Abraham solvation equation intercept for the enthalpy of solvation, the entropy of solvation, solvent-water partitioning, air-solvent partitioning, partitioning into micelles, partitioning into lipid membranes and lipids, and chromatographic retention indices are comparable to experimental uncertainties in these values. Copyright © 2011 Elsevier Ltd. All rights reserved.

  14. Thermomagnetic convective flows in a vertical layer of ferrocolloid: perturbation energy analysis and experimental study.

    PubMed

    Suslov, Sergey A; Bozhko, Alexandra A; Sidorov, Alexander S; Putin, Gennady F

    2012-07-01

    Flow patterns arising in a vertical differentially heated layer of nonconducting ferromagnetic fluid placed in an external uniform transverse magnetic field are studied experimentally and discussed from the point of view of the perturbation energy balance. A quantitative criterion for detecting the parametric point where the dominant role in generating a flow instability is transferred between the thermogravitational and thermomagnetic mechanisms is suggested, based on the disturbance energy balance analysis. A comprehensive experimental study of various flow patterns is undertaken, and the existence is demonstrated of oblique thermomagnetic waves theoretically predicted by Suslov [Phys. Fluids 20, 084101 (2008)] and superposed onto the stationary magnetoconvective pattern known previously. It is found that the wave number of the detected convection patterns depends sensitively on the temperature difference across the layer and on the applied magnetic field. In unsteady regimes its value varies periodically by a factor of almost 2, indicating the appearance of two different competing wave modes. The wave numbers and spatial orientation of the observed dominant flow patterns are found to be in good agreement with theoretical predictions.

  15. Molecular acidity: An accurate description with information-theoretic approach in density functional reactivity theory.

    PubMed

    Cao, Xiaofang; Rong, Chunying; Zhong, Aiguo; Lu, Tian; Liu, Shubin

    2018-01-15

    Molecular acidity is one of the important physiochemical properties of a molecular system, yet its accurate calculation and prediction are still an unresolved problem in the literature. In this work, we propose to make use of the quantities from the information-theoretic (IT) approach in density functional reactivity theory and provide an accurate description of molecular acidity from a completely new perspective. To illustrate our point, five different categories of acidic series, singly and doubly substituted benzoic acids, singly substituted benzenesulfinic acids, benzeneseleninic acids, phenols, and alkyl carboxylic acids, have been thoroughly examined. We show that using IT quantities such as Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy, information gain, Onicescu information energy, and relative Rényi entropy, one is able to simultaneously predict experimental pKa values of these different categories of compounds. Because of the universality of the quantities employed in this work, which are all density dependent, our approach should be general and be applicable to other systems as well. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  16. Guided-wave approaches to spectrally selective energy absorption

    NASA Technical Reports Server (NTRS)

    Stegeman, G. I.; Burke, J. J.

    1987-01-01

    Results of experiments designed to demonstrate spectrally selective absorption in dielectric waveguides on semiconductor substrates are reported. These experiments were conducted with three waveguides formed by sputtering films of PSK2 glass onto silicon-oxide layers grown on silicon substrates. The three waveguide samples were studied at 633 and 532 nm. The samples differed only in the thickness of the silicon-oxide layer, specifically 256 nm, 506 nm, and 740 nm. Agreement between theoretical predictions and measurements of propagation constants (mode angles) of the six or seven modes supported by these samples was excellent. However, the loss measurements were inconclusive because of high scattering losses in the structures fabricated (in excess of 10 dB/cm). Theoretical calculations indicated that the power distribution among all the modes supported by these structures will reach its steady state value after a propagation length of only 1 mm. Accordingly, the measured loss rates were found to be almost independent of which mode was initially excited. The excellent agreement between theory and experiment leads to the conclusion that low loss waveguides confirm the predicted loss rates.

  17. Influence of fiber bending on wavelength demodulation of fiber-optic Fabry-Perot interferometric sensors.

    PubMed

    Liu, Guigen; Sheng, Qiwen; Hou, Weilin; Han, Ming

    2016-11-14

    In practical applications of fiber optic sensors based on Fabry-Perot interferometers (FPIs), the lead-in optical fiber often experiences dynamic or static bending due to environmental perturbations or limited installation space. Bending introduces wavelength-dependent losses to the sensors, which can cause erroneous readings for sensors based on wavelength demodulation interrogation. Here, we investigate the bending-induced wavelength shift (BIWS) to sensors based on FPIs. Partially explicit expressions of BIWSs for the reflection fringe peaks and valleys have been derived for sensors based on low-finesse FPI. The theoretical model predicts these findings: 1) provided that a fringe peak experiences the same modulation slope by bending losses with a fringe valley, BIWSs for the peak and valley have opposite signs and the BIWS for the valley has a smaller absolute value; 2) BIWS is a linear function of the length of the bending section; 3) a FPI with higher visibility and longer optical path length is more resistant to the influence of bending. Experiments have been carried out and the results agree well with the theoretical predictions.

  18. Experimental verification of theoretical equations for acoustic radiation force on compressible spherical particles in traveling waves.

    PubMed

    Johnson, Kennita A; Vormohr, Hannah R; Doinikov, Alexander A; Bouakaz, Ayache; Shields, C Wyatt; López, Gabriel P; Dayton, Paul A

    2016-05-01

    Acoustophoresis uses acoustic radiation force to remotely manipulate particles suspended in a host fluid for many scientific, technological, and medical applications, such as acoustic levitation, acoustic coagulation, contrast ultrasound imaging, ultrasound-assisted drug delivery, etc. To estimate the magnitude of acoustic radiation forces, equations derived for an inviscid host fluid are commonly used. However, there are theoretical predictions that, in the case of a traveling wave, viscous effects can dramatically change the magnitude of acoustic radiation forces, which make the equations obtained for an inviscid host fluid invalid for proper estimation of acoustic radiation forces. To date, experimental verification of these predictions has not been published. Experimental measurements of viscous effects on acoustic radiation forces in a traveling wave were conducted using a confocal optical and acoustic system and values were compared with available theories. Our results show that, even in a low-viscosity fluid such as water, the magnitude of acoustic radiation forces is increased manyfold by viscous effects in comparison with what follows from the equations derived for an inviscid fluid.

  19. Experimental verification of theoretical equations for acoustic radiation force on compressible spherical particles in traveling waves

    NASA Astrophysics Data System (ADS)

    Johnson, Kennita A.; Vormohr, Hannah R.; Doinikov, Alexander A.; Bouakaz, Ayache; Shields, C. Wyatt; López, Gabriel P.; Dayton, Paul A.

    2016-05-01

    Acoustophoresis uses acoustic radiation force to remotely manipulate particles suspended in a host fluid for many scientific, technological, and medical applications, such as acoustic levitation, acoustic coagulation, contrast ultrasound imaging, ultrasound-assisted drug delivery, etc. To estimate the magnitude of acoustic radiation forces, equations derived for an inviscid host fluid are commonly used. However, there are theoretical predictions that, in the case of a traveling wave, viscous effects can dramatically change the magnitude of acoustic radiation forces, which make the equations obtained for an inviscid host fluid invalid for proper estimation of acoustic radiation forces. To date, experimental verification of these predictions has not been published. Experimental measurements of viscous effects on acoustic radiation forces in a traveling wave were conducted using a confocal optical and acoustic system and values were compared with available theories. Our results show that, even in a low-viscosity fluid such as water, the magnitude of acoustic radiation forces is increased manyfold by viscous effects in comparison with what follows from the equations derived for an inviscid fluid.

  20. Social cycling and conditional responses in the Rock-Paper-Scissors game

    PubMed Central

    Wang, Zhijian; Xu, Bin; Zhou, Hai-Jun

    2014-01-01

    How humans make decisions in non-cooperative strategic interactions is a big question. For the fundamental Rock-Paper-Scissors (RPS) model game system, classic Nash equilibrium (NE) theory predicts that players randomize completely their action choices to avoid being exploited, while evolutionary game theory of bounded rationality in general predicts persistent cyclic motions, especially in finite populations. However as empirical studies have been relatively sparse, it is still a controversial issue as to which theoretical framework is more appropriate to describe decision-making of human subjects. Here we observe population-level persistent cyclic motions in a laboratory experiment of the discrete-time iterated RPS game under the traditional random pairwise-matching protocol. This collective behavior contradicts with the NE theory but is quantitatively explained, without any adjustable parameter, by a microscopic model of win-lose-tie conditional response. Theoretical calculations suggest that if all players adopt the same optimized conditional response strategy, their accumulated payoff will be much higher than the reference value of the NE mixed strategy. Our work demonstrates the feasibility of understanding human competition behaviors from the angle of non-equilibrium statistical physics. PMID:25060115

  1. Impact of stoichiometry and disorder on the electronic structure of the PbBi2Te4 -xSex topological insulator

    NASA Astrophysics Data System (ADS)

    Shvets, I. A.; Klimovskikh, I. I.; Aliev, Z. S.; Babanly, M. B.; Sánchez-Barriga, J.; Krivenkov, M.; Shikin, A. M.; Chulkov, E. V.

    2017-12-01

    Detailed comparative theoretical and experimental study of electronic properties and spin structure was carried out for a series of Pb-based quaternary compounds PbBi2Te4 -xSex . For all values of x , these compounds are theoretically predicted to be topological insulators, possessing at high Se content a remarkably large band gap and a Dirac point isolated from bulk states. Using spin- and angle-resolved photoemission spectroscopy, it was shown that the PbBi2Te2Se2 and PbBi2Te1.4Se2.6 compounds are characterized by well-defined spin-polarized topological surface state in the bulk gap. To define the probable distribution of atoms over the atomic sites for these samples, we performed ab initio calculations in ordered and disordered configurations of the unit cell. We found that theoretical calculations better reproduce photoemission data when Te atoms are placed in the outermost layers of the septuple layer block.

  2. Surface Segregation in Multicomponent Systems: Modeling of Surface Alloys and Alloy Surfaces

    NASA Technical Reports Server (NTRS)

    Bozzolo, Guillermo; Ferrante, John; Noebe, Ronald D.; Good, Brian; Honecy, Frank S.; Abel, Phillip

    1999-01-01

    The study of surface segregation, although of great technological importance, has been largely restricted to experimental work due to limitations associated with theoretical methods. However, recent improvements in both first-particle and semi-empirical methods are opening, the doors to an array of new possibilities for surface scientists. We apply one of these techniques, the Bozzolo, Ferrante and Smith (BFS) method for alloys, which is particularly suitable for complex systems, to several aspects of the computational modeling of surfaces and segregation, including alloy surface segregation, structure and composition of alloy surfaces, and the formation of surface alloys. We conclude with the study of complex NiAl-based binary, ternary and quaternary thin films (with Ti, Cr and Cu additions to NiAl). Differences and similarities between bulk and surface compositions are discussed, illustrated by the results of Monte Carlo simulations. For some binary and ternary cases, the theoretical predictions are compared to experimental results, highlighting the accuracy and value of this developing theoretical tool.

  3. An acoustic experimental and theoretical investigation of single disc propellers

    NASA Technical Reports Server (NTRS)

    Bumann, Elizabeth A.; Korkan, Kenneth D.

    1989-01-01

    An experimental study of the acoustic field associated with two, three, and four blade propeller configurations with a blade root angle of 50 deg was performed in the Texas A&M University 5 ft. x 6 ft. acoustically-insulated subsonic wind tunnel. A waveform analysis package was utilized to obtain experimental acoustic time histories, frequency spectra, and overall sound pressure level (OASPL) and served as a basis for comparison to the theoretical acoustic compact source theory of Succi (1979). Valid for subsonic tip speeds, the acoustic analysis replaced each blade by an array of spiraling point sources which exhibited a unique force vector and volume. The computer analysis of Succi was modified to include a propeller performance strip analysis which used a NACA 4-digit series airfoil data bank to calculate lift and drag for each blade segment given the geometry and motion of the propeller. Theoretical OASPL predictions were found to moderately overpredict experimental values for all operating conditions and propeller configurations studied.

  4. Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modeling.

    PubMed

    Yin, Bing; Xue, GangLin; Li, JianLi; Bai, Lu; Huang, YuanHe; Wen, ZhenYi; Jiang, ZhenYi

    2012-05-01

    The exchange coupling of a group of three dinuclear sandwich-type polyoxomolybdates [MM'(AsMo7O27)2](12-) with MM' = CrCr, FeFe, FeCr are theoretically predicted from combined DFT and broken-symmetry (BS) approach. Eight different XC functionals are utilized to calculate the exchange-coupling constant J from both the full crystalline structures and model structures of smaller size. The comparison between theoretical values and accurate experimental results supports the applicability of DFT-BS method in this new type of sandwich-type dinuclear polyoxomolybdates. However, a careful choice of functionals is necessary to achieve the desired accuracy. The encouraging results obtained from calculations on model structures highlight the great potential of application of structure modeling in theoretical study of POM. Structural modeling may not only reduce the computational cost of large POM species but also be able to take into account the external field effect arising from solvent molecules in solution or counterions in crystal.

  5. Analytical and flight investigation of the influence of rotor and other high-order dynamics on helicopter flight-control system bandwidth

    NASA Technical Reports Server (NTRS)

    Chen, R. T. N.; Hindson, W. S.

    1985-01-01

    The increasing use of highly augmented digital flight-control systems in modern military helicopters prompted an examination of the influence of rotor dynamics and other high-order dynamics on control-system performance. A study was conducted at NASA Ames Research Center to correlate theoretical predictions of feedback gain limits in the roll axis with experimental test data obtained from a variable-stability research helicopter. Feedback gains, the break frequency of the presampling sensor filter, and the computational frame time of the flight computer were systematically varied. The results, which showed excellent theoretical and experimental correlation, indicate that the rotor-dynamics, sensor-filter, and digital-data processing delays can severely limit the usable values of the roll-rate and roll-attitude feedback gains.

  6. Theoretical model of droplet wettability on a low-surface-energy solid under the influence of gravity.

    PubMed

    Yonemoto, Yukihiro; Kunugi, Tomoaki

    2014-01-01

    The wettability of droplets on a low surface energy solid is evaluated experimentally and theoretically. Water-ethanol binary mixture drops of several volumes are used. In the experiment, the droplet radius, height, and contact angle are measured. Analytical equations are derived that incorporate the effect of gravity for the relationships between the droplet radius and height, radius and contact angle, and radius and liquid surface energy. All the analytical equations display good agreement with the experimental data. It is found that the fundamental wetting behavior of the droplet on the low surface energy solid can be predicted by our model which gives geometrical information of the droplet such as the contact angle, droplet radius, and height from physical values of liquid and solid.

  7. A Modified Theoretical Model of Intrinsic Hardness of Crystalline Solids

    PubMed Central

    Dai, Fu-Zhi; Zhou, Yanchun

    2016-01-01

    Super-hard materials have been extensively investigated due to their practical importance in numerous industrial applications. To stimulate the design and exploration of new super-hard materials, microscopic models that elucidate the fundamental factors controlling hardness are desirable. The present work modified the theoretical model of intrinsic hardness proposed by Gao. In the modification, we emphasize the critical role of appropriately decomposing a crystal to pseudo-binary crystals, which should be carried out based on the valence electron population of each bond. After modification, the model becomes self-consistent and predicts well the hardness values of many crystals, including crystals composed of complex chemical bonds. The modified model provides fundamental insights into the nature of hardness, which can facilitate the quest for intrinsic super-hard materials. PMID:27604165

  8. Coherent production of ρ - mesons in charged current antineutrino-neon interactions in BEBC

    NASA Astrophysics Data System (ADS)

    Marage, P.; Aderholz, M.; Allport, P.; Armenise, N.; Baton, J. P.; Berggren, M.; Bertrand, D.; Brisson, V.; Bullock, F. W.; Burkot, W.; Calicchio, M.; Clayton, E. F.; Coghen, T.; Cooper-Sarkar, A. M.; Erriquez, O.; Fitch, P. J.; Guy, J.; Hamisi, F.; Hulth, P. O.; Jones, G. T.; Kasper, P.; Katz, U. F.; Klein, H.; Matsinos, E.; Middleton, R. P.; Miller, D. B.; Mobayyen, M. M.; Morrison, D. R. O.; Neveu, M.; O'Neale, S. W.; Parker, M. A.; Petiau, P.; Sacton, J.; Sansum, R. A.; Schmitz, N.; Simopoulou, E.; Vallée, C.; Varvell, K.; Vayaki, A.; Venus, W.; Wachsmuth, H.; Wells, J.; Wittek, W.

    1987-09-01

    Coherent production of ρ - mesons in charged current antineutrino interactions on neon nuclei is studied in the BEBC bubble chamber exposed to the CERN SPS wide band beam. The cross section is measured to be (95±25)·10-40 cm2 per neon nucleus, averaged over the beam energy spectrum. The distributions of kinematical variables and the absolute value of the cross section are in agreement with theoretical predictions based on the CVC hypothesis and the vector meson dominance model.

  9. Size Determination of Y2O3 Crystallites in MgO Composite Using Mie Scattering

    DTIC Science & Technology

    2017-11-07

    particle size, and the path length through the material to generate an expected light transmission spectrum. These calculated curves were compared to...materials. In the current work, light transmission data are compared to the theoretical curves generated by the Mie scattering model in an attempt to...Since the authors wanted to compare the model’s predictions to the experimental %T values, it seemed logical to start with Beer’s Law: )exp()1( 2

  10. Biophysically defined and cytocompatible covalently adaptable networks as viscoelastic 3D cell culture systems.

    PubMed

    McKinnon, Daniel D; Domaille, Dylan W; Cha, Jennifer N; Anseth, Kristi S

    2014-02-12

    Presented here is a cytocompatible covalently adaptable hydrogel uniquely capable of mimicking the complex biophysical properties of native tissue and enabling natural cell functions without matrix degradation. Demonstrated is both the ability to control elastic modulus and stress relaxation time constants by more than an order of magnitude while predicting these values based on fundamental theoretical understanding and the simulation of muscle tissue and the encapsulation of myoblasts. © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  11. A study of cumulative fatigue damage in AISI 4130 steel

    NASA Technical Reports Server (NTRS)

    Jeelani, S.; Musial, M.

    1986-01-01

    Experimental data were obtained using AISI 4130 steel under stress ratios of -1 and 0. A study of cumulative fatigue damage using Miner's and Kramer's equations for stress ratios of -1 and 0 for low-high, low-high-mixed, high-low, and high-low-mixed stress sequences has revealed that there is a close agreement between the theoretical and experimental values of fatigue damage and fatigue life. Kramer's equation predicts less conservative and more realistic cumulative fatigue damage than the popularly used Miner's rule does.

  12. New airfoil sections for straight bladed turbine

    NASA Astrophysics Data System (ADS)

    Boumaza, B.

    1987-07-01

    A theoretical investigation of aerodynamic performance for vertical axis Darrieus wind turbine with new airfoils sections is carried out. The blade section aerodynamics characteristics are determined from turbomachines cascade model. The model is also adapted to the vertical Darrieus turbine for the performance prediction of the machine. In order to choose appropriate value of zero-lift-drag coefficient in calculation, an analytical expression is introduced as function of chord-radius ratio and Reynolds numbers. New airfoils sections are proposed and analyzed for straight-bladed turbine.

  13. Beams 92. Proceedings of the International Conference on High-Power Particle Beams (9th) held in Washington, DC on May 25-29 1992, Volume 3

    DTIC Science & Technology

    1992-05-29

    measurement we measured an aXP = 0.7(±0.2) when the value predicted by a single particle theory is ath = 0.35. The physical mechanism which leads to higher ...theoretical possibility of higher harmonics generation in the presence of a reversed guide field is highlighted. Introduction High-current free electron...ACCELERATORS, M. Bums, P. Allison, J. Downing, D.C. Moir, G. Caporaso, Y.J. Chen ...................................................... 283 SLIA THEORY

  14. Possible complementary cosmic-ray systems: Nuclei and antinuclei

    NASA Technical Reports Server (NTRS)

    Buck, Warren W.; Wilson, John W.; Townsend, Lawrence W.; Norbury, John W.

    1987-01-01

    Arguments are presented for the possible existence of antinuclei of charge Absolute Value of Z greater than 2 and particularly galactic cosmic antinuclei. Theoretical antinucleus-nucleus optical model cross sections are calculated and presented for the first time. A brief review of the nucleon-antinucleon interaction is also presented and its connection with the antinucleus-nucleus interaction is made. The predicted cross sections are smooth and show no structure. Finally, the findings are tied together with the formation of microlesions in living tissue.

  15. Acoustic phonon dephasing in shallow GaAs/Ga 1- xAl xAs single quantum wells

    NASA Astrophysics Data System (ADS)

    Cassabois, G.; Meccherini, S.; Roussignol, Ph.; Bogani, F.; Gurioli, M.; Colocci, M.; Planel, R.; Thierry-Mieg, V.

    1998-07-01

    The intermediate dimensionality regime is studied on a set of shallow GaAs/Ga 1- xAl xAs single quantum wells. Such heterostructures exhibit 2D strong excitonic electroabsorption together with near 3D fast transport properties. We report dephasing time measurements ( T2) of the heavy-hole exciton and we show that the acoustic phonon contribution decreases with x to a value in good agreement with theoretical predictions for GaAs bulk.

  16. Magnus force effect in optical manipulation

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

    Cipparrone, Gabriella; Pagliusi, Pasquale; Istituto per i Processi Chimici e Fisici, Consiglio Nazionale delle Ricerche, Ponte P. Bucci, Cubo 33B, I-87036 Rende

    2011-07-15

    The effect of the Magnus force in optical micromanipulation has been observed. An ad hoc experiment has been designed based on a one-dimensional optical trap that carries angular momentum. The observed particle dynamics reveals the occurrence of this hydrodynamic force, which is neglected in the common approach. Its measured value is larger than the one predicted by the existing theoretical models for micrometric particles and low Reynolds number, showing that the Magnus force can contribute to unconventional optohydrodynamic trapping and manipulation.

  17. Acoustic and electric signals from lightning

    NASA Technical Reports Server (NTRS)

    Balachandran, N. K.

    1983-01-01

    Observations of infrasound apparently generated by the collapse of the electrostatic field in the thundercloud, are presented along with electric field measurements and high-frequency thunder signals. The frequency of the infrasound pulse is about 1 Hz and amplitude a few microbars. The observations seem to confirm some of the theoretical predictions of Wilson (1920) and Dessler (1973). The signal is predominated by a compressional phase and seems to be beamed vertically. Calculation of the parameters of the charged region using the infrasound signal give reasonable values.

  18. Breakup process of cylindrical viscous liquid specimens after a strong explosion in the core

    NASA Astrophysics Data System (ADS)

    Bang, B. H.; Ahn, C. S.; Kim, D. Y.; Lee, J. G.; Kim, H. M.; Jeong, J. T.; Yoon, W. S.; Al-Deyab, S. S.; Yoo, J. H.; Yoon, S. S.; Yarin, A. L.

    2016-09-01

    Basic understanding and theoretical description of the expansion and breakup of cylindrical specimens of Newtonian viscous liquid after an explosion of an explosive material in the core are aimed in this work along with the experimental investigation of the discovered phenomena. The unperturbed motion is considered first, and then supplemented by the perturbation growth pattern in the linear approximation. It is shown that a special non-trivial case of the Rayleigh-Taylor instability sets in being triggered by the gas pressure differential between the inner and outer surfaces of the specimens. The spectrum of the growing perturbation waves is established, as well as the growth rate found, and the debris sizes evaluated. An experimental study is undertaken and both the numerical and analytical solutions developed are compared with the experimental data. A good agreement between the theory and experiment is revealed. It is shown that the debris size λ, the parameter most important practically, scales with the explosion energy E as λ ˜ E-1/2. Another practically important parameter, the number of fingers N measured in the experiments was within 6%-9% from the values predicted numerically. Moreover, N in the experiments and numerical predictions followed the scaling law predicted theoretically, N ˜ me 1 / 2 , with me being the explosive mass.

  19. Application of welding science to welding engineering: A lumped parameter gas metal arc welding dynamic process model

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

    Murray, P.E.; Smartt, H.B.; Johnson, J.A.

    1997-12-31

    We develop a model of the depth of penetration of the weld pool in gas metal arc welding (GMAW) which demonstrates interaction between the arc, filler wire and weld pool. This model is motivated by the observations of Essers and Walter which suggest a relationship between droplet momentum and penetration depth. A model of gas metal arc welding was augmented to include an improved model of mass transfer and a simple model of accelerating droplets in a plasma jet to obtain the mass and momentum of impinging droplets. The force of the droplets and depth of penetration is correlated bymore » a dimensionless linear relation used to predict weld pool depth for a range of values of arc power and contact tip to workpiece distance. Model accuracy is examined by comparing theoretical predictions and experimental measurements of the pool depth obtained from bead on plate welds of carbon steel in an argon rich shielding gas. Moreover, theoretical predictions of pool depth are compared to the results obtained from the heat conduction model due to Christensen et al. which suggest that in some cases the momentum of impinging droplets is a better indicator of the depth of the weld pool and the presence of a deep, narrow penetration.« less

  20. Wear Calculation Approach for Sliding - Friction Pairs

    NASA Astrophysics Data System (ADS)

    Springis, G.; Rudzitis, J.; Lungevics, J.; Berzins, K.

    2017-05-01

    One of the most important things how to predict the service life of different products is always connected with the choice of adequate method. With the development of production technologies and measuring devices and with ever increasing precision one can get the appropriate data to be used in analytic calculations. Historically one can find several theoretical wear calculation methods but still there are no exact wear calculation model that could be applied to all cases of wear processes because of difficulties connected with a variety of parameters that are involved in wear process of two or several surfaces. Analysing the wear prediction theories that could be classified into definite groups one can state that each of them has shortcomings that might impact the results thus making unnecessary theoretical calculations. The offered wear calculation method is based on the theories of different branches of science. It includes the description of 3D surface micro-topography using standardized roughness parameters, explains the regularities of particle separation from the material in the wear process using fatigue theory and takes into account material’s physical and mechanical characteristics and definite conditions of product’s working time. The proposed wear calculation model could be of value for prediction of the exploitation time for sliding friction pairs thus allowing the best technologies to be chosen for many mechanical details.

  1. Time evolution of predictability of epidemics on networks.

    PubMed

    Holme, Petter; Takaguchi, Taro

    2015-04-01

    Epidemic outbreaks of new pathogens, or known pathogens in new populations, cause a great deal of fear because they are hard to predict. For theoretical models of disease spreading, on the other hand, quantities characterizing the outbreak converge to deterministic functions of time. Our goal in this paper is to shed some light on this apparent discrepancy. We measure the diversity of (and, thus, the predictability of) outbreak sizes and extinction times as functions of time given different scenarios of the amount of information available. Under the assumption of perfect information-i.e., knowing the state of each individual with respect to the disease-the predictability decreases exponentially, or faster, with time. The decay is slowest for intermediate values of the per-contact transmission probability. With a weaker assumption on the information available, assuming that we know only the fraction of currently infectious, recovered, or susceptible individuals, the predictability also decreases exponentially most of the time. There are, however, some peculiar regions in this scenario where the predictability decreases. In other words, to predict its final size with a given accuracy, we would need increasingly more information about the outbreak.

  2. Time evolution of predictability of epidemics on networks

    NASA Astrophysics Data System (ADS)

    Holme, Petter; Takaguchi, Taro

    2015-04-01

    Epidemic outbreaks of new pathogens, or known pathogens in new populations, cause a great deal of fear because they are hard to predict. For theoretical models of disease spreading, on the other hand, quantities characterizing the outbreak converge to deterministic functions of time. Our goal in this paper is to shed some light on this apparent discrepancy. We measure the diversity of (and, thus, the predictability of) outbreak sizes and extinction times as functions of time given different scenarios of the amount of information available. Under the assumption of perfect information—i.e., knowing the state of each individual with respect to the disease—the predictability decreases exponentially, or faster, with time. The decay is slowest for intermediate values of the per-contact transmission probability. With a weaker assumption on the information available, assuming that we know only the fraction of currently infectious, recovered, or susceptible individuals, the predictability also decreases exponentially most of the time. There are, however, some peculiar regions in this scenario where the predictability decreases. In other words, to predict its final size with a given accuracy, we would need increasingly more information about the outbreak.

  3. Suitability of parametric models to describe the hydraulic properties of an unsaturated coarse sand and gravel

    USGS Publications Warehouse

    Mace, Andy; Rudolph, David L.; Kachanoski , R. Gary

    1998-01-01

    The performance of parametric models used to describe soil water retention (SWR) properties and predict unsaturated hydraulic conductivity (K) as a function of volumetric water content (θ) is examined using SWR and K(θ) data for coarse sand and gravel sediments. Six 70 cm long, 10 cm diameter cores of glacial outwash were instrumented at eight depths with porous cup ten-siometers and time domain reflectometry probes to measure soil water pressure head (h) and θ, respectively, for seven unsaturated and one saturated steady-state flow conditions. Forty-two θ(h) and K(θ) relationships were measured from the infiltration tests on the cores. Of the four SWR models compared in the analysis, the van Genuchten (1980) equation with parameters m and n restricted according to the Mualem (m = 1 - 1/n) criterion is best suited to describe the θ(h) relationships. The accuracy of two models that predict K(θ) using parameter values derived from the SWR models was also evaluated. The model developed by van Genuchten (1980) based on the theoretical expression of Mualem (1976) predicted K(θ) more accurately than the van Genuchten (1980) model based on the theory of Burdine (1953). A sensitivity analysis shows that more accurate predictions of K(θ) are achieved using SWR model parameters derived with residual water content (θr) specified according to independent measurements of θ at values of h where θ/h ∼ 0 rather than model-fit θr values. The accuracy of the model K(θ) function improves markedly when at least one value of unsaturated K is used to scale the K(θ) function predicted using the saturated K. The results of this investigation indicate that the hydraulic properties of coarse-grained sediments can be accurately described using the parametric models. In addition, data collection efforts should focus on measuring at least one value of unsaturated hydraulic conductivity and as complete a set of SWR data as possible, particularly in the dry range.

  4. Gas embolotherapy: Bubble evolution in acoustic droplet vaporization and design of a benchtop microvascular model

    NASA Astrophysics Data System (ADS)

    Wong, Zheng Zheng

    This work was motivated by an ongoing development of a potential embolotherapy technique to occlude blood flow to tumors using gas bubbles selectively formed by in vivo acoustic droplet vaporization (ADV) of liquid perfluorocarbon droplets. Mechanisms behind the ADV, transport and lodging of emboli need to be understood before gas embolotherapy can translate to the clinic. Evolution of a bubble from acoustic droplet vaporization in a rigid tube, under physiological and room temperature conditions, was observed via ultra-high speed imaging. Effective radii and radial expansion ratios were obtained by processing the images using Image] software. At physiological temperature, a radial expansion ratio of 5.05 was attained, consistent with theoretical prediction. The initial radial growth rate was linear, after which the growth rate increased proportionally with square root of time. Nondimensionalization revealed that the subsequent growth rate also varied inversely with square root of initial radius. Eventually growth became asymptotic. No collapse was observed. A theoretical model derived from a modified Bernoulli equation, and a computational model by Ye & Bull (2004), were compared respectively with experimental results. Initial growth rates were predicted correctly by both models. Experimental results showed heavy damping of growth rate as the bubble grew towards the wall, whereas both models predicted an overshoot in growth followed by multiple oscillations. The theoretical model broke down near the wall; the computational model gave a reasonable bubble shape near the wall but would require correct initial pressure values to be accurate. At room temperature, the expansion ratio shot to 1.43 initially and oscillated down to 1.11, far below the theoretical prediction. Failure of the bubble to expand fully could be due to unconsumed or condensed liquid perfluorocarbon. A new fabrication method via non-lithographic means was devised to make a circular-lumen microchannel out of PDMS, with a diameter as small as 80 microns to mimic the size of a medium arteriole. The microchannel was endothelialized successfully, with a fairly homogeneous distribution along the length. Cell viability assays confirmed the viability of cells maintained in the microchannel. Bubble motion experiments performed with the benchtop microvascular model demonstrated its feasibility.

  5. Simple and Multivariate Relationships Between Spiritual Intelligence with General Health and Happiness.

    PubMed

    Amirian, Mohammad-Elyas; Fazilat-Pour, Masoud

    2016-08-01

    The present study examined simple and multivariate relationships of spiritual intelligence with general health and happiness. The employed method was descriptive and correlational. King's Spiritual Quotient scales, GHQ-28 and Oxford Happiness Inventory, are filled out by a sample consisted of 384 students, which were selected using stratified random sampling from the students of Shahid Bahonar University of Kerman. Data are subjected to descriptive and inferential statistics including correlations and multivariate regressions. Bivariate correlations support positive and significant predictive value of spiritual intelligence toward general health and happiness. Further analysis showed that among the Spiritual Intelligence' subscales, Existential Critical Thinking Predicted General Health and Happiness, reversely. In addition, happiness was positively predicted by generation of personal meaning and transcendental awareness. The findings are discussed in line with the previous studies and the relevant theoretical background.

  6. The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys: density functional calculations

    NASA Astrophysics Data System (ADS)

    Shen, Kesheng; Jia, Guangrui; Zhang, Xianzhou; Jiao, Zhaoyong

    2016-10-01

    The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 - x)4 alloys are systematically analysed using first-principles calculations. The lattice parameters agree well with the theoretical and experimental values which are searched as complete as possible indicating our calculations are reliable. The elastic properties are investigated first and are compared with the similar compounds CZTS and CZTSe due to the unavailable experimental data currently. The variation of the optical properties caused by the increase of Se/S ratio is discussed. The static optical constants are calculated and the corrected values are also predicted according to the available experimental data.

  7. Comparison of theoretical and experimental thrust performance of a 1030:1 area ratio rocket nozzle at a chamber pressure of 2413 kN/m2 (350 psia)

    NASA Technical Reports Server (NTRS)

    Smith, Tamara A.; Pavli, Albert J.; Kacynski, Kenneth J.

    1987-01-01

    The joint Army. Navy, NASA. Air Force (JANNAF) rocket engine peformnace prediction procedure is based on the use of various reference computer programs. One of the reference programs for nozzle analysis is the Two-Dimensional Kinetics (TDK) Program. The purpose of this report is to calibrate the JANNAF procedure incorporated into the December l984 version of the TDK program for the high-area-ratio rocket engine regime. The calibration was accomplished by modeling the performance of a 1030:1 rocket nozzle tested at NASA Lewis Research Center. A detailed description of the experimental test conditions and TDK input parameters is given. The results show that the computer code predicts delivered vacuum specific impulse to within 0.12 to 1.9 percent of the experimental data. Vacuum thrust coefficient predictions were within + or - 1.3 percent of experimental results. Predictions of wall static pressure were within approximately + or - 5 percent of the measured values. An experimental value for inviscid thrust was obtained for the nozzle extension between area ratios of 427.5 and 1030 by using an integration of the measured wall static pressures. Subtracting the measured thrust gain produced by the nozzle between area ratios of 427.5 and 1030 from the inviscid thrust gain yielded experimental drag decrements of 10.85 and 27.00 N (2.44 and 6.07 lb) for mixture ratios of 3.04 and 4.29, respectively. These values correspond to 0.45 and 1.11 percent of the total vacuum thrust. At a mixture ratio of 4.29, the TDK predicted drag decrement was 16.59 N (3.73 lb), or 0.71 percent of the predicted total vacuum thrust.

  8. Maximum Entropy, Word-Frequency, Chinese Characters, and Multiple Meanings

    PubMed Central

    Yan, Xiaoyong; Minnhagen, Petter

    2015-01-01

    The word-frequency distribution of a text written by an author is well accounted for by a maximum entropy distribution, the RGF (random group formation)-prediction. The RGF-distribution is completely determined by the a priori values of the total number of words in the text (M), the number of distinct words (N) and the number of repetitions of the most common word (kmax). It is here shown that this maximum entropy prediction also describes a text written in Chinese characters. In particular it is shown that although the same Chinese text written in words and Chinese characters have quite differently shaped distributions, they are nevertheless both well predicted by their respective three a priori characteristic values. It is pointed out that this is analogous to the change in the shape of the distribution when translating a given text to another language. Another consequence of the RGF-prediction is that taking a part of a long text will change the input parameters (M, N, kmax) and consequently also the shape of the frequency distribution. This is explicitly confirmed for texts written in Chinese characters. Since the RGF-prediction has no system-specific information beyond the three a priori values (M, N, kmax), any specific language characteristic has to be sought in systematic deviations from the RGF-prediction and the measured frequencies. One such systematic deviation is identified and, through a statistical information theoretical argument and an extended RGF-model, it is proposed that this deviation is caused by multiple meanings of Chinese characters. The effect is stronger for Chinese characters than for Chinese words. The relation between Zipf’s law, the Simon-model for texts and the present results are discussed. PMID:25955175

  9. Using a modified technology acceptance model to evaluate healthcare professionals' adoption of a new telemonitoring system.

    PubMed

    Gagnon, Marie Pierre; Orruño, Estibalitz; Asua, José; Abdeljelil, Anis Ben; Emparanza, José

    2012-01-01

    To examine the factors that could influence the decision of healthcare professionals to use a telemonitoring system. A questionnaire, based on the Technology Acceptance Model (TAM), was developed. A panel of experts in technology assessment evaluated the face and content validity of the instrument. Two hundred and thirty-four questionnaires were distributed among nurses and doctors of the cardiology, pulmonology, and internal medicine departments of a tertiary hospital. Cronbach alpha was calculated to measure the internal consistency of the questionnaire items. Construct validity was evaluated using interitem correlation analysis. Logistic regression analysis was performed to test the theoretical model. Adjusted odds ratios (ORs) and their 95% confidence intervals (CIs) were computed. A response rate of 39.7% was achieved. With the exception of one theoretical construct (Habit) that corresponds to behaviors that become automatized, Cronbach alpha values were acceptably high for the remaining constructs. Theoretical variables were well correlated with each other and with the dependent variable. The original TAM was good at predicting telemonitoring usage intention, Perceived Usefulness being the only significant predictor (OR: 5.28, 95% CI: 2.12-13.11). The model was still significant and more powerful when the other theoretical variables were added. However, the only significant predictor in the modified model was Facilitators (OR: 4.96, 95% CI: 1.59-15.55). The TAM is a good predictive model of healthcare professionals' intention to use telemonitoring. However, the perception of facilitators is the most important variable to consider for increasing doctors' and nurses' intention to use the new technology.

  10. Measurements of shock-induced guided and surface acoustic waves along boreholes in poroelastic materials

    NASA Astrophysics Data System (ADS)

    Chao, Gabriel; Smeulders, D. M. J.; van Dongen, M. E. H.

    2006-05-01

    Acoustic experiments on the propagation of guided waves along water-filled boreholes in water-saturated porous materials are reported. The experiments were conducted using a shock tube technique. An acoustic funnel structure was placed inside the tube just above the sample in order to enhance the excitation of the surface modes. A fast Fourier transform-Prony-spectral ratio method is implemented to transform the data from the time-space domain to the frequency-wave-number domain. Frequency-dependent phase velocities and attenuation coefficients were measured using this technique. The results for a Berea sandstone material show a clear excitation of the fundamental surface mode, the pseudo-Stoneley wave. The comparison of the experimental results with numerical predictions based on Biot's theory of poromechanics [J. Acoust. Soc. Am. 28, 168 (1956)], shows that the oscillating fluid flow at the borehole wall is the dominant loss mechanism governing the pseudo-Stoneley wave and it is properly described by the Biot's model at frequencies below 40 kHz. At higher frequencies, a systematic underestimation of the theoretical predictions is found, which can be attributed to the existence of other losses mechanisms neglected in the Biot formulation. Higher-order guided modes associated with the compressional wave in the porous formation and the cylindrical geometry of the shock tube were excited, and detailed information was obtained on the frequency-dependent phase velocity and attenuation in highly porous and permeable materials. The measured attenuation of the guided wave associated with the compressional wave reveals the presence of regular oscillatory patterns that can be attributed to radial resonances. This oscillatory behavior is also numerically predicted, although the measured attenuation values are one order of magnitude higher than the corresponding theoretical values. The phase velocities of the higher-order modes are generally well predicted by theory.

  11. Disambiguating authenticity: Interpretations of value and appeal.

    PubMed

    O'Connor, Kieran; Carroll, Glenn R; Kovács, Balázs

    2017-01-01

    While shaping aesthetic judgment and choice, socially constructed authenticity takes on some very different meanings among observers, consumers, producers and critics. Using a theoretical framework positing four distinct meanings of socially constructed authenticity-type, moral, craft, and idiosyncratic-we aim to document empirically the unique appeal of each type. We develop predictions about the relationships between attributed authenticity and corresponding increases in the value ascribed to it through: (1) consumer value ratings, (2) willingness to pay, and (3) behavioral choice. We report empirical analyses from a research program of three multi-method studies using (1) archival data from voluntary consumer evaluations of restaurants in an online review system, (2) a university-based behavioral lab experiment, and (3) an online survey-based experiment. Evidence is consistent across the studies and suggests that perceptions of four distinct subtypes of socially constructed authenticity generate increased appeal and value even after controlling for option quality. Findings suggest additional directions for research on authenticity.

  12. Optimal policy for value-based decision-making.

    PubMed

    Tajima, Satohiro; Drugowitsch, Jan; Pouget, Alexandre

    2016-08-18

    For decades now, normative theories of perceptual decisions, and their implementation as drift diffusion models, have driven and significantly improved our understanding of human and animal behaviour and the underlying neural processes. While similar processes seem to govern value-based decisions, we still lack the theoretical understanding of why this ought to be the case. Here, we show that, similar to perceptual decisions, drift diffusion models implement the optimal strategy for value-based decisions. Such optimal decisions require the models' decision boundaries to collapse over time, and to depend on the a priori knowledge about reward contingencies. Diffusion models only implement the optimal strategy under specific task assumptions, and cease to be optimal once we start relaxing these assumptions, by, for example, using non-linear utility functions. Our findings thus provide the much-needed theory for value-based decisions, explain the apparent similarity to perceptual decisions, and predict conditions under which this similarity should break down.

  13. Optimal policy for value-based decision-making

    PubMed Central

    Tajima, Satohiro; Drugowitsch, Jan; Pouget, Alexandre

    2016-01-01

    For decades now, normative theories of perceptual decisions, and their implementation as drift diffusion models, have driven and significantly improved our understanding of human and animal behaviour and the underlying neural processes. While similar processes seem to govern value-based decisions, we still lack the theoretical understanding of why this ought to be the case. Here, we show that, similar to perceptual decisions, drift diffusion models implement the optimal strategy for value-based decisions. Such optimal decisions require the models' decision boundaries to collapse over time, and to depend on the a priori knowledge about reward contingencies. Diffusion models only implement the optimal strategy under specific task assumptions, and cease to be optimal once we start relaxing these assumptions, by, for example, using non-linear utility functions. Our findings thus provide the much-needed theory for value-based decisions, explain the apparent similarity to perceptual decisions, and predict conditions under which this similarity should break down. PMID:27535638

  14. Optimal energy for cell radiosensitivity enhancement by gold nanoparticles using synchrotron-based monoenergetic photon beams

    PubMed Central

    Rahman, Wan Nordiana; Corde, Stéphanie; Yagi, Naoto; Abdul Aziz, Siti Aishah; Annabell, Nathan; Geso, Moshi

    2014-01-01

    Gold nanoparticles have been shown to enhance radiation doses delivered to biological targets due to the high absorption coefficient of gold atoms, stemming from their high atomic number (Z) and physical density. These properties significantly increase the likelihood of photoelectric effects and Compton scattering interactions. Gold nanoparticles are a novel radiosensitizing agent that can potentially be used to increase the effectiveness of current radiation therapy techniques and improve the diagnosis and treatment of cancer. However, the optimum radiosensitization effect of gold nanoparticles is strongly dependent on photon energy, which theoretically is predicted to occur in the kilovoltage range of energy. In this research, synchrotron-generated monoenergetic X-rays in the 30–100 keV range were used to investigate the energy dependence of radiosensitization by gold nanoparticles and also to determine the photon energy that produces optimum effects. This investigation was conducted using cells in culture to measure dose enhancement. Bovine aortic endothelial cells with and without gold nanoparticles were irradiated with X-rays at energies of 30, 40, 50, 60, 70, 81, and 100 keV. Trypan blue exclusion assays were performed after irradiation to determine cell viability. Cell radiosensitivity enhancement was indicated by the dose enhancement factor which was found to be maximum at 40 keV with a value of 3.47. The dose enhancement factor obtained at other energy levels followed the same direction as the theoretical calculations based on the ratio of the mass energy absorption coefficients of gold and water. This experimental evidence shows that the radiosensitization effect of gold nanoparticles varies with photon energy as predicted from theoretical calculations. However, prediction based on theoretical assumptions is sometimes difficult due to the complexity of biological systems, so further study at the cellular level is required to fully characterize the effects of gold nanoparticles with ionizing radiation. PMID:24899803

  15. Optimal energy for cell radiosensitivity enhancement by gold nanoparticles using synchrotron-based monoenergetic photon beams.

    PubMed

    Rahman, Wan Nordiana; Corde, Stéphanie; Yagi, Naoto; Abdul Aziz, Siti Aishah; Annabell, Nathan; Geso, Moshi

    2014-01-01

    Gold nanoparticles have been shown to enhance radiation doses delivered to biological targets due to the high absorption coefficient of gold atoms, stemming from their high atomic number (Z) and physical density. These properties significantly increase the likelihood of photoelectric effects and Compton scattering interactions. Gold nanoparticles are a novel radiosensitizing agent that can potentially be used to increase the effectiveness of current radiation therapy techniques and improve the diagnosis and treatment of cancer. However, the optimum radiosensitization effect of gold nanoparticles is strongly dependent on photon energy, which theoretically is predicted to occur in the kilovoltage range of energy. In this research, synchrotron-generated monoenergetic X-rays in the 30-100 keV range were used to investigate the energy dependence of radiosensitization by gold nanoparticles and also to determine the photon energy that produces optimum effects. This investigation was conducted using cells in culture to measure dose enhancement. Bovine aortic endothelial cells with and without gold nanoparticles were irradiated with X-rays at energies of 30, 40, 50, 60, 70, 81, and 100 keV. Trypan blue exclusion assays were performed after irradiation to determine cell viability. Cell radiosensitivity enhancement was indicated by the dose enhancement factor which was found to be maximum at 40 keV with a value of 3.47. The dose enhancement factor obtained at other energy levels followed the same direction as the theoretical calculations based on the ratio of the mass energy absorption coefficients of gold and water. This experimental evidence shows that the radiosensitization effect of gold nanoparticles varies with photon energy as predicted from theoretical calculations. However, prediction based on theoretical assumptions is sometimes difficult due to the complexity of biological systems, so further study at the cellular level is required to fully characterize the effects of gold nanoparticles with ionizing radiation.

  16. Comparing geophysical measurements to theoretical estimates for soil mixtures at low pressures

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

    Wildenschild, D; Berge, P A; Berryman, K G

    1999-01-15

    The authors obtained good estimates of measured velocities of sand-peat samples at low pressures by using a theoretical method, the self-consistent theory of Berryman (1980), using sand and porous peat to represent the microstructure of the mixture. They were unable to obtain useful estimates with several other theoretical approaches, because the properties of the quartz, air and peat components of the samples vary over several orders of magnitude. Methods that are useful for consolidated rock cannot be applied directly to unconsolidated materials. Instead, careful consideration of microstructure is necessary to adapt the methods successfully. Future work includes comparison of themore » measured velocity values to additional theoretical estimates, investigation of Vp/Vs ratios and wave amplitudes, as well as modeling of dry and saturated sand-clay mixtures (e.g., Bonner et al., 1997, 1998). The results suggest that field data can be interpreted by comparing laboratory measurements of soil velocities to theoretical estimates of velocities in order to establish a systematic method for predicting velocities for a full range of sand-organic material mixtures at various pressures. Once the theoretical relationship is obtained, it can be used to estimate the soil composition at various depths from field measurements of seismic velocities. Additional refining of the method for relating velocities to soil characteristics is useful for development inversion algorithms.« less

  17. Experimental evidence of beam-foil plasma creation during ion-solid interaction

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

    Sharma, Prashant, E-mail: prashant@iuac.res.in; Nandi, Tapan

    2016-08-15

    Charge state evolution of the energetic projectile ions during the passage through thin carbon foils has been revisited using the X-ray spectroscopy technique. Contributions from the bulk and the solid surface in the charge changing processes have been segregated by measuring the charge state distribution of the projectile ions in the bulk of the target during the ion–solid interaction. Interestingly, the charge state distribution measured in the bulk exhibits Lorentzian profile in contrast to the well-known Gaussian structure observed using the electromagnetic methods and the theoretical predictions. The occurrence of such behavior is a direct consequence of the imbalance betweenmore » charge changing processes, which has been seen in various cases of the laboratory plasma. It suggests that the ion-solid collisions constitute high-density, localized plasma in the bulk of the solid target, called the beam-foil plasma. This condensed beam-foil plasma is similar to the high-density solar and stellar plasma which may have practical implementations in various fields, in particular, plasma physics and nuclear astrophysics. The present work suggests further modification in the theoretical charge state distribution calculations by incorporating the plasma coupling effects during the ion–solid interactions. Moreover, the multi-electron capture from the target exit surface has been confirmed through comparison between experimentally measured and theoretically predicted values of the mean charge state of the projectile ions.« less

  18. Theoretical modeling of rhenium isotope fractionation, natural variations across a black shale weathering profile, and potential as a paleoredox proxy

    NASA Astrophysics Data System (ADS)

    Miller, Christian A.; Peucker-Ehrenbrink, Bernhard; Schauble, Edwin A.

    2015-11-01

    We present the first data documenting environmental variations in the isotope composition of Re, and the first theoretical models of equilibrium Re isotope fractionation factors. Variations of δ187Re at modern surface temperatures are predicted to be ‰ level for redox (ReVII ⇌ ReIV) and perrhenate thiolation reactions (ReVIIO4- ⇌ReVIIOXS4-X- ⇌ReVII S4-). Nuclear volume fractionations are calculated to be smaller than mass dependent effects. Values of δ187Re from New Albany Shale samples presented in this work and in a previous study show a range of 0.8‰ over a stratigraphic interval of ∼20 m. The magnitude of variation is consistent with theoretical predictions and may provide evidence for changing δ187Re of seawater in the geologic past. A -0.3‰ change in δ187Re across a 14 m horizontal black shale weathering profile is accompanied by a hundred-fold decrease in Re concentration and a 75% decrease in organic carbon associated with the transition from reducing to oxic weathering environment. We attribute decreasing δ187Re to the loss of organically bound Re component (δ187Re = -0.28‰). The Re isotope composition of the complementary detrital silicate fraction varies from -0.59 to -1.5‰, depending on the choice of silicate Re concentration.

  19. Effect of second to first normal stress difference ratio at the die exit on neck-in phenomenon in polymeric flat film production

    NASA Astrophysics Data System (ADS)

    Barborik, Tomas; Zatloukal, Martin

    2017-05-01

    In this study, viscoelastic modeling of the extrusion film casting process, based on the lD membrane model and modified Leonov constitutive equation, was conducted and the effect of the viscoelastic stress state at the die exit (captured here via second to first normal stress difference ratio) on the unwanted neck-in phenomenon has been analyzed for wide range of Deborah numbers and materials having different level of uniaxial and planar extensional strain hardening. Relevant experimental data for LDPE and theoretical predictions based on multimode eXtended Pom-Pom model acquired from the open literature were used for the validation purposes. It was found that firstly, the predicting capabilities of both constitutive equations for given material and processing conditions are comparable even if the single mode modified Leonov model was used and secondly, the agreement between theoretical and experimental data on neck-in is fairly good. Results of the theoretical study revealed that the viscoelastic stress state at the die exit (i.e. -N2/N1 ratio) increases the level of neck-in if uniaxial extensional strain hardening, planar to uniaxial extensional viscosity ratio and Deborah number increases. It has also been revealed that there exists threshold value for Deborah number and extensional strain hardening below which the neck-in becomes independent on the die exit stress state.

  20. Thermal Conductivity of Epoxy Resin Composites Filled with Combustion Synthesized h-BN Particles.

    PubMed

    Chung, Shyan-Lung; Lin, Jeng-Shung

    2016-05-20

    The thermal conductivity of epoxy resin composites filled with combustion-synthesized hexagonal boron nitride (h-BN) particles was investigated. The mixing of the composite constituents was carried out by either a dry method (involving no use of solvent) for low filler loadings or a solvent method (using acetone as solvent) for higher filler loadings. It was found that surface treatment of the h-BN particles using the silane 3-glycidoxypropyltrimethoxysilane (GPTMS) increases the thermal conductivity of the resultant composites in a lesser amount compared to the values reported by other studies. This was explained by the fact that the combustion synthesized h-BN particles contain less -OH or active sites on the surface, thus adsorbing less amounts of GPTMS. However, the thermal conductivity of the composites filled with the combustion synthesized h-BN was found to be comparable to that with commercially available h-BN reported in other studies. The thermal conductivity of the composites was found to be higher when larger h-BN particles were used. The thermal conductivity was also found to increase with increasing filler content to a maximum and then begin to decrease with further increases in this content. In addition to the effect of higher porosity at higher filler contents, more horizontally oriented h-BN particles formed at higher filler loadings (perhaps due to pressing during formation of the composites) were suggested to be a factor causing this decrease of the thermal conductivity. The measured thermal conductivities were compared to theoretical predictions based on the Nielsen and Lewis theory. The theoretical predictions were found to be lower than the experimental values at low filler contents (< 60 vol %) and became increasing higher than the experimental values at high filler contents (> 60 vol %).

  1. Punishment in public goods games leads to meta-stable phase transitions and hysteresis

    NASA Astrophysics Data System (ADS)

    Hintze, Arend; Adami, Christoph

    2015-07-01

    The evolution of cooperation has been a perennial problem in evolutionary biology because cooperation can be undermined by selfish cheaters who gain an advantage in the short run, while compromising the long-term viability of the population. Evolutionary game theory has shown that under certain conditions, cooperation nonetheless evolves stably, for example if players have the opportunity to punish cheaters that benefit from a public good yet refuse to pay into the common pool. However, punishment has remained enigmatic because it is costly and difficult to maintain. On the other hand, cooperation emerges naturally in the public goods game if the synergy of the public good (the factor multiplying the public good investment) is sufficiently high. In terms of this synergy parameter, the transition from defection to cooperation can be viewed as a phase transition with the synergy as the critical parameter. We show here that punishment reduces the critical value at which cooperation occurs, but also creates the possibility of meta-stable phase transitions, where populations can ‘tunnel’ into the cooperating phase below the critical value. At the same time, cooperating populations are unstable even above the critical value, because a group of defectors that are large enough can ‘nucleate’ such a transition. We study the mean-field theoretical predictions via agent-based simulations of finite populations using an evolutionary approach where the decisions to cooperate or to punish are encoded genetically in terms of evolvable probabilities. We recover the theoretical predictions and demonstrate that the population shows hysteresis, as expected in systems that exhibit super-heating and super-cooling. We conclude that punishment can stabilize populations of cooperators below the critical point, but it is a two-edged sword: it can also stabilize defectors above the critical point.

  2. Diffusely scattered and transmitted elastic waves by random rough solid-solid interfaces using an elastodynamic Kirchhoff approximation

    NASA Astrophysics Data System (ADS)

    Shi, Fan; Lowe, Mike; Craster, Richard

    2017-06-01

    Elastic waves scattered by random rough interfaces separating two distinct media play an important role in modeling phonon scattering and impact upon thermal transport models, and are also integral to ultrasonic inspection. We introduce theoretical formulas for the diffuse field of elastic waves scattered by, and transmitted across, random rough solid-solid interfaces using the elastodynamic Kirchhoff approximation. The new formulas are validated by comparison with numerical Monte Carlo simulations, for a wide range of roughness (rms σ ≤λ /3 , correlation length λ0≥ wavelength λ ), demonstrating a significant improvement over the widely used small-perturbation approach, which is valid only for surfaces with small rms values. Physical analysis using the theoretical formulas derived here demonstrates that increasing the rms value leads to a considerable change of the scattering patterns for each mode. The roughness has different effects on the reflection and the transmission, with a strong dependence on the material properties. In the special case of a perfect match of the wave speed of the two solid media, the transmission is the same as the case for a flat interface. We pay particular attention to scattering in the specular direction, often used as an observable quantity, in terms of the roughness parameters, showing a peak at an intermediate value of rms; this rms value coincides with that predicted by the Rayleigh parameter.

  3. Phi-value analysis of apo-azurin folding: comparison between experiment and theory.

    PubMed

    Zong, Chenghang; Wilson, Corey J; Shen, Tongye; Wolynes, Peter G; Wittung-Stafshede, Pernilla

    2006-05-23

    Pseudomonas aeruginosa azurin is a 128-residue beta-sandwich metalloprotein; in vitro kinetic experiments have shown that it folds in a two-state reaction. Here, we used a variational free energy functional to calculate the characteristics of the transition state ensemble (TSE) for folding of the apo-form of P. aeruginosa azurin and investigate how it responds to thermal and mutational changes. The variational method directly yields predicted chevron plots for wild-type and mutant apo-forms of azurin. In parallel, we performed in vitro kinetic-folding experiments on the same set of azurin variants using chemical perturbation. Like the wild-type protein, all apo-variants fold in apparent two-state reactions both in calculations and in stopped-flow mixing experiments. Comparisons of phi (phi) values determined from the experimental and theoretical chevron parameters reveal an excellent agreement for most positions, indicating a polarized, highly structured TSE for folding of P. aeruginosa apo-azurin. We also demonstrate that careful analysis of side-chain interactions is necessary for appropriate theoretical description of core mutants.

  4. Theoretical Analysis of Optical Absorption and Emission in Mixed Noble Metal Nanoclusters.

    PubMed

    Day, Paul N; Pachter, Ruth; Nguyen, Kiet A

    2018-04-26

    In this work, we studied theoretically two hybrid gold-silver clusters, which were reported to have dual-band emission, using density functional theory (DFT) and linear and quadratic response time-dependent DFT (TDDFT). Hybrid functionals were found to successfully predict absorption and emission, although explanation of the NIR emission from the larger cluster (cluster 1) requires significant vibrational excitation in the final state. For the smaller cluster (cluster 2), the Δ H(0-0) value calculated for the T1 → S0 transition, using the PBE0 functional, is in good agreement with the measured NIR emission, and the calculated T2 → S0 value is in fair agreement with the measured visible emission. The calculated T1 → S0 phosphorescence Δ H(0-0) for cluster 1 is close to the measured visible emission energy. In order for the calculated phosphorescence for cluster 1 to agree with the intense NIR emission reported experimentally, the vibrational energy of the final state (S0) is required to be about 0.7 eV greater than the zero-point vibrational energy.

  5. Sensitive determination of the Young's modulus of thin films by polymeric microcantilevers

    NASA Astrophysics Data System (ADS)

    Colombi, Paolo; Bergese, Paolo; Bontempi, Elza; Borgese, Laura; Federici, Stefania; Sylvest Keller, Stephan; Boisen, Anja; Eleonora Depero, Laura

    2013-12-01

    A method for the highly sensitive determination of the Young's modulus of TiO2 thin films exploiting the resonant frequency shift of a SU-8 polymer microcantilever (MC) is presented. Amorphous TiO2 films with different thickness ranging from 10 to 125 nm were grown at low temperature (90 °C) with subnanometer thickness resolution on SU-8 MC arrays by means of atomic layer deposition. The resonant frequencies of the MCs were measured before and after coating and the elastic moduli of the films were determined by a theoretical model developed for this purpose. The Young's modulus of thicker TiO2 films (>75 nm) was estimated to be about 110 GPa, this value being consistent with the value of amorphous TiO2. On the other hand we observed a marked decrease of the Young's modulus for TiO2 films with a thickness below 50 nm. This behavior was found not to be related to a decrease of the film mass density, but to surface effects according to theoretical predictions on size-dependent mechanical properties of nano- and microstructures.

  6. Application of Receiver Operating Characteristic Analysis to Refine the Prediction of Potential Digoxin Drug Interactions

    PubMed Central

    Ellens, Harma; Deng, Shibing; Coleman, JoAnn; Bentz, Joe; Taub, Mitchell E.; Ragueneau-Majlessi, Isabelle; Chung, Sophie P.; Herédi-Szabó, Krisztina; Neuhoff, Sibylle; Palm, Johan; Balimane, Praveen; Zhang, Lei; Jamei, Masoud; Hanna, Imad; O’Connor, Michael; Bednarczyk, Dallas; Forsgard, Malin; Chu, Xiaoyan; Funk, Christoph; Guo, Ailan; Hillgren, Kathleen M.; Li, LiBin; Pak, Anne Y.; Perloff, Elke S.; Rajaraman, Ganesh; Salphati, Laurent; Taur, Jan-Shiang; Weitz, Dietmar; Wortelboer, Heleen M.; Xia, Cindy Q.; Xiao, Guangqing; Yamagata, Tetsuo

    2013-01-01

    In the 2012 Food and Drug Administration (FDA) draft guidance on drug-drug interactions (DDIs), a new molecular entity that inhibits P-glycoprotein (P-gp) may need a clinical DDI study with a P-gp substrate such as digoxin when the maximum concentration of inhibitor at steady state divided by IC50 ([I1]/IC50) is ≥0.1 or concentration of inhibitor based on highest approved dose dissolved in 250 ml divide by IC50 ([I2]/IC50) is ≥10. In this article, refined criteria are presented, determined by receiver operating characteristic analysis, using IC50 values generated by 23 laboratories. P-gp probe substrates were digoxin for polarized cell-lines and N-methyl quinidine or vinblastine for P-gp overexpressed vesicles. Inhibition of probe substrate transport was evaluated using 15 known P-gp inhibitors. Importantly, the criteria derived in this article take into account variability in IC50 values. Moreover, they are statistically derived based on the highest degree of accuracy in predicting true positive and true negative digoxin DDI results. The refined criteria of [I1]/IC50 ≥ 0.03 and [I2]/IC50 ≥ 45 and FDA criteria were applied to a test set of 101 in vitro-in vivo digoxin DDI pairs collated from the literature. The number of false negatives (none predicted but DDI observed) were similar, 10 and 12%, whereas the number of false positives (DDI predicted but not observed) substantially decreased from 51 to 40%, relative to the FDA criteria. On the basis of estimated overall variability in IC50 values, a theoretical 95% confidence interval calculation was developed for single laboratory IC50 values, translating into a range of [I1]/IC50 and [I2]/IC50 values. The extent by which this range falls above the criteria is a measure of risk associated with the decision, attributable to variability in IC50 values. PMID:23620486

  7. Comparison of experimental surface pressures with theoretical predictions on twin two-dimensional convergent-divergent nozzles

    NASA Technical Reports Server (NTRS)

    Carlson, J. R.; Pendergraft, O. C., Jr.; Burley, J. R., II

    1986-01-01

    A three-dimensional subsonic aerodynamic panel code (VSAERO) was used to predict the effects of upper and lower external nozzle flap geometry on the external afterbody/nozzle pressure coefficient distributions and external nozzle drag of nonaxisymmetric convergent-divergent exhaust nozzles having parallel external sidewalls installed on a generic twin-engine high performance aircraft model. Nozzle static pressure coefficient distributions along the upper and lower surfaces near the model centerline and near the outer edges (corner) of the two surfaces were calculated, and nozzle drag was predicted using these surface pressure distributions. A comparison between the theoretical predictions and experimental wind tunnel data is made to evaluate the utility of the code in calculating the flow about these types of non-axisymmetric afterbody configurations. For free-stream Mach numbers of 0.60 and 0.90, the conditions where the flows were attached on the boattails yielded the best comparison between the theoretical predictions and the experimental data. For the Boattail terminal angles of greater than 15 deg., the experimental data for M = 0.60 and 0.90 indicated areas of separated flow, so the theoretical predictions failed to match the experimental data. Even though calculations of regions of separated flows are within the capabilities of the theoretical method, acceptable solutions were not obtained.

  8. Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors.

    PubMed

    Nandi, Sisir; Monesi, Alessandro; Drgan, Viktor; Merzel, Franci; Novič, Marjana

    2013-10-30

    In the present study, we show the correlation of quantum chemical structural descriptors with the activation barriers of the Diels-Alder ligations. A set of 72 non-catalysed Diels-Alder reactions were subjected to quantitative structure-activation barrier relationship (QSABR) under the framework of theoretical quantum chemical descriptors calculated solely from the structures of diene and dienophile reactants. Experimental activation barrier data were obtained from literature. Descriptors were computed using Hartree-Fock theory using 6-31G(d) basis set as implemented in Gaussian 09 software. Variable selection and model development were carried out by stepwise multiple linear regression methodology. Predictive performance of the quantitative structure-activation barrier relationship (QSABR) model was assessed by training and test set concept and by calculating leave-one-out cross-validated Q2 and predictive R2 values. The QSABR model can explain and predict 86.5% and 80% of the variances, respectively, in the activation energy barrier training data. Alternatively, a neural network model based on back propagation of errors was developed to assess the nonlinearity of the sought correlations between theoretical descriptors and experimental reaction barriers. A reasonable predictability for the activation barrier of the test set reactions was obtained, which enabled an exploration and interpretation of the significant variables responsible for Diels-Alder interaction between dienes and dienophiles. Thus, studies in the direction of QSABR modelling that provide efficient and fast prediction of activation barriers of the Diels-Alder reactions turn out to be a meaningful alternative to transition state theory based computation.

  9. Up-converted 1/f PM and AM noise in linear HBT amplifiers.

    PubMed

    Ferre-Pikal, Eva S; Savage, Frederick H

    2008-08-01

    In this paper we describe a technique to predict the 1/f phase modulation (PM) and 1/f amplitude modulation (AM) noise due to up-conversion of 1/f baseband current noise in microwave heterojunction bipolar transistor (HBT) amplifiers. We obtain an accurate model for the amplifier and find the expression for voltage gain in terms of DC bias, transistor parameters, and circuit components. Theoretical 1/f PM and AM noise sensitivities to 1/f baseband current noise are then found by applying the definitions of PM and AM noise to the gain expression of the amplifier. Measurements of PM and AM sensitivities at 500 MHz and 1 GHz were in good agreement with the values predicted by theory, verifying the validity of this technique. This method can be used to optimize amplifier design for low PM and AM noise. We show that the amplifier PM noise can be reduced by 9 dB by adjusting the value of the input coupling capacitor.

  10. Estimation of state and material properties during heat-curing molding of composite materials using data assimilation: A numerical study.

    PubMed

    Matsuzaki, Ryosuke; Tachikawa, Takeshi; Ishizuka, Junya

    2018-03-01

    Accurate simulations of carbon fiber-reinforced plastic (CFRP) molding are vital for the development of high-quality products. However, such simulations are challenging and previous attempts to improve the accuracy of simulations by incorporating the data acquired from mold monitoring have not been completely successful. Therefore, in the present study, we developed a method to accurately predict various CFRP thermoset molding characteristics based on data assimilation, a process that combines theoretical and experimental values. The degree of cure as well as temperature and thermal conductivity distributions during the molding process were estimated using both temperature data and numerical simulations. An initial numerical experiment demonstrated that the internal mold state could be determined solely from the surface temperature values. A subsequent numerical experiment to validate this method showed that estimations based on surface temperatures were highly accurate in the case of degree of cure and internal temperature, although predictions of thermal conductivity were more difficult.

  11. Nanoscale Roughness of Natural Fault Surfaces Controlled by Scale-Dependent Yield Strength

    NASA Astrophysics Data System (ADS)

    Thom, C. A.; Brodsky, E. E.; Carpick, R. W.; Pharr, G. M.; Oliver, W. C.; Goldsby, D. L.

    2017-09-01

    Many natural fault surfaces exhibit remarkably similar scale-dependent roughness, which may reflect the scale-dependent yield strength of rocks. Using atomic force microscopy (AFM), we show that a sample of the Corona Heights Fault exhibits isotropic surface roughness well-described by a power law, with a Hurst exponent of 0.75 +/- 0.05 at all wavelengths from 60 nm to 10 μm. The roughness data and a recently proposed theoretical framework predict that yield strength varies with length scale as λ-0.25+/-0.05. Nanoindentation tests on the Corona Heights sample and another fault sample whose topography was previously measured with AFM (the Yair Fault) reveal a scale-dependent yield stress with power-law exponents of -0.12 +/- 0.06 and -0.18 +/- 0.08, respectively. These values are within one to two standard deviations of the predicted value, and provide experimental evidence that fault roughness is controlled by intrinsic material properties, which produces a characteristic surface geometry.

  12. Stereochemical analysis of (+)-limonene using theoretical and experimental NMR and chiroptical data

    NASA Astrophysics Data System (ADS)

    Reinscheid, F.; Reinscheid, U. M.

    2016-02-01

    Using limonene as test molecule, the success and the limitations of three chiroptical methods (optical rotatory dispersion (ORD), electronic and vibrational circular dichroism, ECD and VCD) could be demonstrated. At quite low levels of theory (mpw1pw91/cc-pvdz, IEFPCM (integral equation formalism polarizable continuum model)) the experimental ORD values differ by less than 10 units from the calculated values. The modelling in the condensed phase still represents a challenge so that experimental NMR data were used to test for aggregation and solvent-solute interactions. After establishing a reasonable structural model, only the ECD spectra prediction showed a decisive dependence on the basis set: only augmented (in the case of Dunning's basis sets) or diffuse (in the case of Pople's basis sets) basis sets predicted the position and shape of the ECD bands correctly. Based on these result we propose a procedure to assign the absolute configuration (AC) of an unknown compound using the comparison between experimental and calculated chiroptical data.

  13. High Excitation Rydberg Levels of Fe I from the ATMOS Solar Spectrum at 2.5 and 7 microns

    NASA Technical Reports Server (NTRS)

    Schoenfeld, W. G.; Chang, E. S.; Geller, M.; Johansson, S.; Nave, G.; Sauval, A. J.; Grevesse, N.

    1995-01-01

    The quadrupole-polarization theory has been applied to the 3d(sup 6)4S(D-6)4f and 5g subconfigurations of Fe I by a parametric fit, and the fitted parameters are used to predict levels in the 6g and 6h subconfigurations. Using the predicted values, we have computed the 4f-6g and 5g-6h transition arrays and made identifications in the ATMOS infrared solar spectrum. The newly identified 6g and 6h levels, based on ATMOS wavenumbers, are combined with the 5g levels and found to agree with the theoretical values with a root mean-squared-deviation of 0.042/ cm. Our approach yields a polarizability of 28.07 a(sub o, sup 2) and a quadrupole moment of 0.4360 +/- 0.0010 ea(sup 2, sub o) for Fe II, as well as an improved ionization potential of 63737.700 +/- 0.010/ cm for Fe I.

  14. Theoretical and experimental studies of reentry plasmas

    NASA Technical Reports Server (NTRS)

    Dunn, M. G.; Kang, S.

    1973-01-01

    A viscous shock-layer analysis was developed and used to calculate nonequilibrium-flow species distributions in the plasma layer of the RAM vehicle. The theoretical electron-density results obtained are in good agreement with those measured in flight. A circular-aperture flush-mounted antenna was used to obtain a comparison between theoretical and experimental antenna admittance in the presence of ionized boundary layers of low collision frequency. The electron-temperature and electron-density distributions in the boundary layer were independently measured. The antenna admittance was measured using a four-probe microwave reflectometer and these measured values were found to be in good agreement with those predicted. Measurements were also performed with another type of circular-aperture antenna and good agreement was obtained between the calculations and the experimental results. A theoretical analysis has been completed which permits calculation of the nonequilibrium, viscous shock-layer flow field for a sphere-cone body. Results are presented for two different bodies at several different altitudes illustrating the influences of bluntness and chemical nonequilibrium on several gas dynamic parameters of interest. Plane-wave transmission coefficients were calculated for an approximate space-shuttle body using a typical trajectory.

  15. Development of a spinning wave heat engine

    NASA Technical Reports Server (NTRS)

    Zinn, B. T.; Powell, E. A.; Hubbartt, J. E.

    1982-01-01

    A theoretical analysis and an experimental investigation were conducted to assess the feasibility of developing a spinning wave heat engine. Such as engine would utilize a large amplitude traveling acoustic wave rotating around a cylindrica chamber, and it should not suffer from the inefficiency, noise, and intermittent thrust which characterizes pulse jet engines. The objective of this investigation was to determine whether an artificially driven large amplitude spinning transverse wave could induce a steady flow of air through the combustion chamber under cold flow conditions. In the theoretical analysis the Maslen and Moore perturbation technique was extended to study flat cylinders (pancake geometry) with completely open side walls and a central opening. In the parallel experimental study, a test moel was used to determine resonant frequencies and radial pressure distributions, as well as oscillatory and steady flow velocities at the inner and outer peripheries. The experimental frequency was nearly the same as the theoretical acoustic value for a model of the same outer diameter but without a central hole. Although the theoretical analysis did not predict a steady velocity component, simulaneous measurements of hotwire and microphone responses have shown that the spinning wave pumps a mean flow radially outward through the cavity.

  16. Comparison of Measured Flapwise Structural Bending Moments on a Teetering Rotor Blade With Results Calculated From the Measured Pressure Distribution

    NASA Technical Reports Server (NTRS)

    Mayo, Alton P.

    1959-01-01

    Flapwise bending moments were calculated for a teetering rotor blade using a reasonably rapid theoretical method in which airloads obtained from wind-tunnel tests were employed. The calculated moments agreed reasonably well with those measured with strain gages under the same test conditions. The range of the tests included one hovering and two forward-flight conditions. The rotor speed for the test was very near blade resonance, and difficult-to-calculate resonance effects apparently were responsible for the largest differences between the calculated and measured harmonic components of blade bending moments. These differences, moreover, were largely nullified when the harmonic components were combined to give a comparison of the calculated and measured blade total- moment time histories. The degree of agreement shown is therefore considered adequate to warrant the use of the theoretical method in establishing and applying methods of prediction of rotor-blade fatigue loads. At the same time, the validity of the experimental methods of obtaining both airload and blade stress measurement is also indicated to be adequate for use in establishing improved methods for prediction of rotor-blade fatigue loads during the design stage. The blade stiffnesses and natural frequencies were measured and found to be in close agreement with calculated values; however, for a condition of blade resonance the use of the experimental stiffness values resulted in better agreement between calculated and measured blade stresses.

  17. Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethylcyclopropene IV. 3,3-Dimethyl-1,2-bis(trimethylgermyl)cyclopropene

    NASA Astrophysics Data System (ADS)

    Panchenko, Yu. N.; De Maré, G. R.; Abramenkov, A. V.; Baird, M. S.; Tverezovsky, V. V.; Nizovtsev, A. V.; Bolesov, I. G.

    2003-06-01

    The infrared (IR) and Raman spectra of 3,3-dimethyl-1,2-bis(trimethylgermyl)cyclopropene (I) were measured in the liquid phase. Total geometry optimisation was performed at the HF/6-31G* level. The HF/6-31G*//HF6-31G* quantum mechanical force field (QMFF) was calculated and used to determine the theoretical fundamental vibrational frequencies, their predicted IR intensities, Raman activities, and Raman depolarisation ratios. Using Pulay's scaling method and the theoretical molecular geometry, the QMFF of I was scaled by a set of scaling factors comprised of elements transferred from the sets used to correct the QMFF's of 3,3-dimethylbutene-1, and 1-methyl-, 1,2-dimethyl-, and 3,3-dimethylcyclopropene (17 scale factors for a 105-dimensional problem). This set of scale factors was used previously to correct the QMFF of 3,3-dimethyl-1,2-bis(tert-butyl)cyclopropene and 3,3-dimethyl-1,2-bis(trimethylsilyl)cyclopropene. The scaled QMFF obtained was used to solve the vibrational problem. Differential Raman cross-sections were calculated using the quantum mechanical values of the Raman activities. The appropriate theoretical spectrograms for the Raman and IR spectra of I were constructed. Assignments of the experimental vibrational spectra of I are given. They take into account the calculated potential energy distributions and the correlation between the estimations of the experimental IR and Raman intensities and Raman depolarisation ratios and the corresponding theoretical values calculated using the unscaled QMFF.

  18. The near field of coaxial jets: A numerical study

    NASA Astrophysics Data System (ADS)

    Balarac, Guillaume; Métais, Olivier

    2005-06-01

    The near-field behavior of coaxial jets is studied through direct numerical simulation (DNS) with a particular focus on the influence of the inner shear layer steepness characterized by its momentum thickness θ01 thus mimicking the variation in the lip thickness of a real jet nozzle. We investigate the two distinct jet regimes ru>ruc for which a recirculation bubble is present near the jet inlet and ruruc case, variations of θ01 strongly affect the shape and the downstream extent of the recirculation bubble. The DNS allow to show the strong dependency of the inner and outer potential core lengths and of the critical value ruc on the jet inlet velocity profile. We finally revisit the theoretical model originally proposed by Rehab, Villermaux, and Hopfinger ["Flow regimes of large-velocity-ratio coaxial jets," J. Fluid Mech. 345, 357 (1997)] first aimed at the prediction of the variations of various jet characteristics as a function of ru. The model is extended to determine the dependency of the jet characteristics with θ01. A very good correspondence between the theoretical predictions and the numerical results is obtained.

  19. Multiple scattering theory for total skin electron beam design.

    PubMed

    Antolak, J A; Hogstrom, K R

    1998-06-01

    The purpose of this manuscript is to describe a method for designing a broad beam of electrons suitable for total skin electron irradiation (TSEI). A theoretical model of a TSEI beam from a linear accelerator with a dual scattering system has been developed. The model uses Fermi-Eyges theory to predict the planar fluence of the electron beam after it has passed through various materials between the source and the treatment plane, which includes scattering foils, monitor chamber, air, and a plastic diffusing plate. Unique to this model is its accounting for removal of the tails of the electron beam profile as it passes through the primary x-ray jaws. A method for calculating the planar fluence profile for an obliquely incident beam is also described. Off-axis beam profiles and percentage depth doses are measured with ion chambers, film, and thermoluminescent dosimeters (TLD). The measured data show that the theoretical model can accurately predict beam energy and planar fluence of the electron beam at normal and oblique incidence. The agreement at oblique angles is not quite as good but is sufficiently accurate to be of predictive value when deciding on the optimal angles for the clinical TSEI beams. The advantage of our calculational approach for designing a TSEI beam is that many different beam configurations can be tested without having to perform time-consuming measurements. Suboptimal configurations can be quickly dismissed, and the predicted optimal solution should be very close to satisfying the clinical specifications.

  20. Evaluation of the approach based on the concept of hyperbolicity breaking for prediction of flooding velocity of both room temperature and cryogenic fluids

    NASA Astrophysics Data System (ADS)

    Zhou, Rui; Yu, Liu; Xie, Huangjun; Qiu, Limin; Zhi, Xiaoqin; Zhang, Xiaobin

    2018-07-01

    The theoretical approach for the prediction of flooding velocity based on the concept of hyperbolicity breaking was evaluated in the counter-current two-phase flow. Detailed mathematical derivations of neutral stability condition together with the correlation of the void fraction are presented. The flooding velocity is obtained by assuming that the wavelength at flooding is proportional to the wavelength of the fastest-growing wave at Helmholtz instability. Some available experimental data for different fluid pair flow in inclined tubes is adopted for comparison with the theoretical calculations, which includes the data of water/air, aqueous oleic acid natrium solution/air, Aq. butanol 2%/air and kerosene/air in the published papers, as well as the liquid nitrogen/vapor nitrogen by the present authors. The comparison of flooding velocity proves that the approach can predict the flooding velocity with accepted accuracy for the water/air and liquid nitrogen/vapor nitrogen flow if the tube diameter is greater than 9 mm. While the diameter is smaller than 9 mm, regardless of the inclinations and the fluid pairs, the error becomes larger relative to the cases of diameter larger than 9 mm. The calculations for small diameter cases also fail to predict the critical liquid velocity at which the flooding velocity of gas reaches the maximum value, as revealed by the experiments. The reasons for the increased errors were qualitatively explained.

  1. Rogue waves driven by polarization instabilities in a long ring fiber oscillator

    NASA Astrophysics Data System (ADS)

    Kolpakov, S. A.; Kbashi, Hani; Sergeyev, Sergey

    2017-05-01

    We present an experimental and theoretical results of a study of a complex nonlinear polarization dynamics in a passively self-mode-locked erbium-doped fiber oscillator implemented in a ring configuration and operating near lasing threshold. The theoretical model consists of seven coupled non-linear equations and takes into account both orthogonal states of polarizations in the fiber. The experiment confirmed the existence of seven eigenfrequencies, predicted by the model due to polarization instability near lasing threshold. By adjusting the state of polarization of the pump and in-cavity birefringence we changed some eigenfrequencies from being different (non-degenerate state) to matching (degenerate state). The non-degenerate states of oscillator lead to the L-shaped probability distribution function and true rogue wave regime with a positive dominant Lyapunov exponent value between 1.4 and 2.6. Small detuning from partially degenerate case also leads to L-shaped probability distribution function with the tail trespassing eight standard deviations threshold, giving periodic patterns of pulses along with positive dominant Lyapunov exponent of a filtered signal between 0.6 and 3.2. The partial degeneration, in turn, guides to quasi-symmetric distribution and the value of dominant Lyapunov exponent of 42 which is a typical value for systems with a source of the strongly nonhomogeneous external noise.

  2. Size-dependent optical properties of colloidal PbS quantum dots.

    PubMed

    Moreels, Iwan; Lambert, Karel; Smeets, Dries; De Muynck, David; Nollet, Tom; Martins, José C; Vanhaecke, Frank; Vantomme, André; Delerue, Christophe; Allan, Guy; Hens, Zeger

    2009-10-27

    We quantitatively investigate the size-dependent optical properties of colloidal PbS nanocrystals or quantum dots (Qdots), by combining the Qdot absorbance spectra with detailed elemental analysis of the Qdot suspensions. At high energies, the molar extinction coefficient epsilon increases with the Qdot volume d(3) and agrees with theoretical calculations using the Maxwell-Garnett effective medium theory and bulk values for the Qdot dielectric function. This demonstrates that quantum confinement has no influence on epsilon in this spectral range, and it provides an accurate method to calculate the Qdot concentration. Around the band gap, epsilon only increases with d(1.3), and values are comparable to the epsilon of PbSe Qdots. The data are related to the oscillator strength f(if) of the band gap transition and results agree well with theoretical tight-binding calculations, predicting a linear dependence of f(if) on d. For both PbS and PbSe Qdots, the exciton lifetime tau is calculated from f(if). We find values ranging between 1 and 3 mus, in agreement with experimental literature data from time-resolved luminescence spectroscopy. Our results provide a thorough general framework to calculate and understand the optical properties of suspended colloidal quantum dots. Most importantly, it highlights the significance of the local field factor in these systems.

  3. Bond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening.

    PubMed

    Castillo-Garit, Juan Alberto; del Toro-Cortés, Oremia; Vega, Maria C; Rolón, Miriam; Rojas de Arias, Antonieta; Casañola-Martin, Gerardo M; Escario, José A; Gómez-Barrio, Alicia; Marrero-Ponce, Yovani; Torrens, Francisco; Abad, Concepción

    2015-01-01

    Two-dimensional bond-based bilinear indices and linear discriminant analysis are used in this report to perform a quantitative structure-activity relationship study to identify new trypanosomicidal compounds. A data set of 440 organic chemicals, 143 with antitrypanosomal activity and 297 having other clinical uses, is used to develop the theoretical models. Two discriminant models, computed using bond-based bilinear indices, are developed and both show accuracies higher than 86% for training and test sets. The stochastic model correctly indentifies nine out of eleven compounds of a set of organic chemicals obtained from our synthetic collaborators. The in vitro antitrypanosomal activity of this set against epimastigote forms of Trypanosoma cruzi is assayed. Both models show a good agreement between theoretical predictions and experimental results. Three compounds showed IC50 values for epimastigote elimination (AE) lower than 50 μM, while for the benznidazole the IC50 = 54.7 μM which was used as reference compound. The value of IC50 for cytotoxicity of these compounds is at least 5 times greater than their value of IC50 for AE. Finally, we can say that, the present algorithm constitutes a step forward in the search for efficient ways of discovering new antitrypanosomal compounds. Copyright © 2015 Elsevier Masson SAS. All rights reserved.

  4. Within tree variation of lignin, extractives, and microfibril angle coupled with the theoretical and near infrared modeling of microfibril angle

    Treesearch

    Brian K. Via; chi L. So; Leslie H. Groom; Todd F. Shupe; michael Stine; Jan Wikaira

    2007-01-01

    A theoretical model was built predicting the relationship between microfibril angle and lignin content at the Angstrom (A) level. Both theoretical and statistical examination of experimental data supports a square root transformation of lignin to predict microfibril angle. The experimental material used came from 10 longleaf pine (Pinus palustris)...

  5. Comparative study between cytotoxicity and flowcytometry crossmatches before and after renal transplantation.

    PubMed

    Abdel Rahman, Afaf S; Fahim, Nehal M A; El Sayed, Abeer A; El Hady, Soha A R; Ahmad, Yasser S

    2005-01-01

    Renal transplantation, in most countries, is based on human leukocyte antigen (HLA) matching of the donor kidney with the recipient. Traditional human leukocyte antigen matching is based on defining human leukocyte antigen specificities by antibodies utilizing cytotoxicity crossmatch techniques. Newer techniques have emerged, which challenge the accuracy of serological typing and crossmatching. We compared the results of the standard complement-dependent cytotoxicity crossmatch (CDCXM) with the anti-human globulin augmented cytotoxicity (AHG-CDC), and Flowcytometry crossmatch (FCXM) for the detection of anti-HLA antibodies in 150 pre-transplant patients. The development of post-transplantation sensitization was screened utilizing these three techniques within two weeks post-operative and correlated with rejection episodes. Comparison between the results of CDCXM and AHG-CDC in 150 recipients, revealed no significant correlation (P>0.05). When comparing these results with that of FCXM in 50 recipients a significant correlation was shown (P<0.05). Relative to CDCXM, the sensitivity of AHG-CDC was 100%, specificity 97.4%, positive predictive value 92.3%, and negative predictive value 100%. On the other hand, the sensitivity of FCXM was 100%, specificity 76.3%, positive predictive value 57.1%, and negative predictive value 100%. According to the results of CDCXM, AHG-CDC, and FCXM, no difference was detected between pre- and posttransplant anti-HLA sensitization within two weeks after the operation. Patients with negative cytotoxicity crossmatch (CDCXM and AHG-CDC) and positive FCXM may have an increased risk of early graft loss and may represent a relative contraindication to transplantation. Given the important theoretical advantages of FCXM over the CDC XM, further testing of the clinical relevance is warranted.

  6. Micromechanics Modeling of Fracture in Nanocrystalline Metals

    NASA Technical Reports Server (NTRS)

    Glaessgen, E. H.; Piascik, R. S.; Raju, I. S.; Harris, C. E.

    2002-01-01

    Nanocrystalline metals have very high theoretical strength, but suffer from a lack of ductility and toughness. Therefore, it is critical to understand the mechanisms of deformation and fracture of these materials before their full potential can be achieved. Because classical fracture mechanics is based on the comparison of computed fracture parameters, such as stress intlmsity factors, to their empirically determined critical values, it does not adequately describe the fundamental physics of fracture required to predict the behavior of nanocrystalline metals. Thus, micromechanics-based techniques must be considered to quanti@ the physical processes of deformation and fracture within nanocrystalline metals. This paper discusses hndamental physicsbased modeling strategies that may be useful for the prediction Iof deformation, crack formation and crack growth within nanocrystalline metals.

  7. Measurement of the $$b \\bar{b}$$ Cross-Section and Correlations using Dimuon Events in $$p \\bar{p}$$ Collisions at $$\\sqrt{s}$$ = 1.8-TeV

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

    Fein, David Kevin

    1996-01-01

    We have measured the b-quark production cross section formore » $$\\mid y \\mid$$ < 1 using a sample of dimuon events collected with the D0 detector in $$p\\bar{p}$$ collisions at $$\\sqrt{s}$$ = 1:8 TeV at the Fermilab Tevatron. The measured b-quark cross section is consistent with $$O(\\alpha^3_s$$) QCD predictions, but lies at the upper limit of the theoretical uncertainties which is a factor of 1.5 above the mean value. A study of the difference in azimuthal angle of the two muons is in good qualitative agreement with the $$O(\\alpha^3_s$$) QCD predictions« less

  8. Numerical study of the defect adamantine compound CuGaGeSe4

    NASA Astrophysics Data System (ADS)

    Shen, Kesheng; Zhang, Xianzhou; Lu, Hai; Jiao, Zhaoyong

    2018-06-01

    The electronic structure, elastic and optical properties of the defect adamantine compound CuGaGeSe4 in ? structure are systematically investigated using first-principles calculations. Through detailed calculation and comparison, we obtain three independent atomic arrangements and predict the most stable atomic arrangement according to the lattice constants and enthalpy formation energies. The elastic constants are calculated, which can be used to predict the axial thermal expansion coefficients accurately. The optical properties of compound CuGaGeSe4, including the dielectric function, refractive index and absorption spectrum, are depicted for a more intuitive understanding. Our calculated zero-frequency limits ɛ1(0) and n(0) are very close to the other theoretical values, which proves that our calculations are reliable.

  9. Nuclear-spin optical rotation in xenon

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

    Savukov, Igor Mykhaylovich

    We report that the nuclear-spin optical rotation (NSOR) effect, which has potential applications in correlated nuclear-spin-resonance optical spectroscopy, has previously been explored experimentally and theoretically in liquid Xe. Calculations of the Xe NSOR constant are very challenging because the result is sensitive to correlations, relativistic effects, and the choice of basis, with strong cancellation between contributions from lowest and remaining states. The relativistic configuration-interaction many-body-theory approach, presented here, is promising because this approach has been successful in predicting various properties of noble-gas atoms, such as energies, oscillator strengths (OSs), Verdet constants, and photoionization cross sections. However, correlations become stronger alongmore » the sequence of noble-gas atoms and the theoretical accuracy in Xe is not as high as, for example, in neon and argon. To improve the accuracy of the Xe Verdet and NSOR constants, which are calculated as explicit sums over the excited states, theoretical values for the several lowest levels are replaced with empirical values of energies, OSs, and hyperfine structure constants. We found that the Xe Verdet constant is in excellent agreement with accurate measurements. To take into account liquid effects, empirical data for energy shifts were also used to correct the NSOR constant. In conclusion, the resulting Xe NSOR constant is in a good agreement with experiment, although the liquid-state effect is treated quite approximately.« less

  10. Nuclear-spin optical rotation in xenon

    DOE PAGES

    Savukov, Igor Mykhaylovich

    2015-10-29

    We report that the nuclear-spin optical rotation (NSOR) effect, which has potential applications in correlated nuclear-spin-resonance optical spectroscopy, has previously been explored experimentally and theoretically in liquid Xe. Calculations of the Xe NSOR constant are very challenging because the result is sensitive to correlations, relativistic effects, and the choice of basis, with strong cancellation between contributions from lowest and remaining states. The relativistic configuration-interaction many-body-theory approach, presented here, is promising because this approach has been successful in predicting various properties of noble-gas atoms, such as energies, oscillator strengths (OSs), Verdet constants, and photoionization cross sections. However, correlations become stronger alongmore » the sequence of noble-gas atoms and the theoretical accuracy in Xe is not as high as, for example, in neon and argon. To improve the accuracy of the Xe Verdet and NSOR constants, which are calculated as explicit sums over the excited states, theoretical values for the several lowest levels are replaced with empirical values of energies, OSs, and hyperfine structure constants. We found that the Xe Verdet constant is in excellent agreement with accurate measurements. To take into account liquid effects, empirical data for energy shifts were also used to correct the NSOR constant. In conclusion, the resulting Xe NSOR constant is in a good agreement with experiment, although the liquid-state effect is treated quite approximately.« less

  11. The Fitness Advantage of Commercial Wine Yeasts in Relation to the Nitrogen Concentration, Temperature, and Ethanol Content under Microvinification Conditions

    PubMed Central

    García-Ríos, Estéfani; Gutiérrez, Alicia; Salvadó, Zoel; Arroyo-López, Francisco Noé

    2014-01-01

    The effect of the main environmental factors governing wine fermentation on the fitness of industrial yeast strains has barely received attention. In this study, we used the concept of fitness advantage to measure how increasing nitrogen concentrations (0 to 200 mg N/liter), ethanol (0 to 20%), and temperature (4 to 45°C) affects competition among four commercial wine yeast strains (PDM, ARM, RVA, and TTA). We used a mathematical approach to model the hypothetical time needed for the control strain (PDM) to out-compete the other three strains in a theoretical mixed population. The theoretical values obtained were subsequently verified by competitive mixed fermentations in both synthetic and natural musts, which showed a good fit between the theoretical and experimental data. Specifically, the data show that the increase in nitrogen concentration and temperature values improved the fitness advantage of the PDM strain, whereas the presence of ethanol significantly reduced its competitiveness. However, the RVA strain proved to be the most competitive yeast for the three enological parameters assayed. The study of the fitness of these industrial strains is of paramount interest for the wine industry, which uses them as starters of their fermentations. Here, we propose a very simple method to model the fitness advantage, which allows the prediction of the competitiveness of one strain with respect to different abiotic factors. PMID:24242239

  12. Thickness and microstructure effects in the optical and electrical properties of silver thin films

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

    Ding, Guowen, E-mail: gding@intermolecular.com; Clavero, César; Schweigert, Daniel

    The optical and electrical response of metal thin films approaching thicknesses in the range of the electron mean free path is highly affected by electronic scattering with the interfaces and defects. Here, we present a theoretical and experimental study on how thickness and microstructure affect the properties of Ag thin films. We are able to successfully model the electrical resistivity and IR optical response using a thickness dependent electronic scattering time. Remarkably, the product of electronic scattering time and resistivity remains constant regardless of the thickness (τx ρ = C), with a value of 59 ± 2 μΩ cm ⋅more » fs for Ag films in the investigated range from 3 to 74 nm. Our findings enable us to develop a theoretically framework that allows calculating the optical response of metal thin films in the IR by using their measured thickness and resistivity. An excellent agreement is found between experimental measurements and predicted values. This study also shows the theoretical lower limit for emissivity in Ag thin films according to their microstructure and thickness. Application of the model presented here will allow rapid characterization of the IR optical response of metal thin films, with important application in a broad spectrum of fundamental and industrial applications, including optical coatings, low-emissivity windows and semiconductor industry.« less

  13. Universal Faraday Rotation in HgTe Wells with Critical Thickness.

    PubMed

    Shuvaev, A; Dziom, V; Kvon, Z D; Mikhailov, N N; Pimenov, A

    2016-09-09

    The universal value of the Faraday rotation angle close to the fine structure constant (α≈1/137) is experimentally observed in thin HgTe quantum wells with a thickness on the border between trivial insulating and the topologically nontrivial Dirac phases. The quantized value of the Faraday angle remains robust in the broad range of magnetic fields and gate voltages. Dynamic Hall conductivity of the holelike carriers extracted from the analysis of the transmission data shows a theoretically predicted universal value of σ_{xy}=e^{2}/h, which is consistent with the doubly degenerate Dirac state. On shifting the Fermi level by the gate voltage, the effective sign of the charge carriers changes from positive (holes) to negative (electrons). The electronlike part of the dynamic response does not show quantum plateaus and is well described within the classical Drude model.

  14. Developing predictive models for toxicity of organic chemicals to green algae based on mode of action.

    PubMed

    Bakire, Serge; Yang, Xinya; Ma, Guangcai; Wei, Xiaoxuan; Yu, Haiying; Chen, Jianrong; Lin, Hongjun

    2018-01-01

    Organic chemicals in the aquatic ecosystem may inhibit algae growth and subsequently lead to the decline of primary productivity. Growth inhibition tests are required for ecotoxicological assessments for regulatory purposes. In silico study is playing an important role in replacing or reducing animal tests and decreasing experimental expense due to its efficiency. In this work, a series of theoretical models was developed for predicting algal growth inhibition (log EC 50 ) after 72 h exposure to diverse chemicals. In total 348 organic compounds were classified into five modes of toxic action using the Verhaar Scheme. Each model was established by using molecular descriptors that characterize electronic and structural properties. The external validation and leave-one-out cross validation proved the statistical robustness of the derived models. Thus they can be used to predict log EC 50 values of chemicals that lack authorized algal growth inhibition values (72 h). This work systematically studied algal growth inhibition according to toxic modes and the developed model suite covers all five toxic modes. The outcome of this research will promote toxic mechanism analysis and be made applicable to structural diversity. Copyright © 2017 Elsevier Ltd. All rights reserved.

  15. Implications of improved Higgs mass calculations for supersymmetric models.

    PubMed

    Buchmueller, O; Dolan, M J; Ellis, J; Hahn, T; Heinemeyer, S; Hollik, W; Marrouche, J; Olive, K A; Rzehak, H; de Vries, K J; Weiglein, G

    We discuss the allowed parameter spaces of supersymmetric scenarios in light of improved Higgs mass predictions provided by FeynHiggs 2.10.0. The Higgs mass predictions combine Feynman-diagrammatic results with a resummation of leading and subleading logarithmic corrections from the stop/top sector, which yield a significant improvement in the region of large stop masses. Scans in the pMSSM parameter space show that, for given values of the soft supersymmetry-breaking parameters, the new logarithmic contributions beyond the two-loop order implemented in FeynHiggs tend to give larger values of the light CP-even Higgs mass, [Formula: see text], in the region of large stop masses than previous predictions that were based on a fixed-order Feynman-diagrammatic result, though the differences are generally consistent with the previous estimates of theoretical uncertainties. We re-analyse the parameter spaces of the CMSSM, NUHM1 and NUHM2, taking into account also the constraints from CMS and LHCb measurements of [Formula: see text]and ATLAS searches for [Formula: see text] events using 20/fb of LHC data at 8 TeV. Within the CMSSM, the Higgs mass constraint disfavours [Formula: see text], though not in the NUHM1 or NUHM2.

  16. Membrane-assisted extraction of monoterpenes: from in silico solvent screening towards biotechnological process application

    PubMed Central

    2018-01-01

    This work focuses on the process development of membrane-assisted solvent extraction of hydrophobic compounds such as monoterpenes. Beginning with the choice of suitable solvents, quantum chemical calculations with the simulation tool COSMO-RS were carried out to predict the partition coefficient (logP) of (S)-(+)-carvone and terpinen-4-ol in various solvent–water systems and validated afterwards with experimental data. COSMO-RS results show good prediction accuracy for non-polar solvents such as n-hexane, ethyl acetate and n-heptane even in the presence of salts and glycerol in an aqueous medium. Based on the high logP value, n-heptane was chosen for the extraction of (S)-(+)-carvone in a lab-scale hollow-fibre membrane contactor. Two operation modes are investigated where experimental and theoretical mass transfer values, based on their related partition coefficients, were compared. In addition, the process is evaluated in terms of extraction efficiency and overall product recovery, and its biotechnological application potential is discussed. Our work demonstrates that the combination of in silico prediction by COSMO-RS with membrane-assisted extraction is a promising approach for the recovery of hydrophobic compounds from aqueous solutions. PMID:29765654

  17. Performance of Several Density Functional Theory Methods on Describing Hydrogen-Bond Interactions.

    PubMed

    Rao, Li; Ke, Hongwei; Fu, Gang; Xu, Xin; Yan, Yijing

    2009-01-13

    We have investigated eleven density functionals, including LDA, PBE, mPWPW91, TPSS, B3LYP, X3LYP, PBE0, O3LYP, B97-1, MPW1K, and TPSSh, for their performances on describing hydrogen bond (HB) interactions. The emphasis has been laid not only on their abilities to calculate the intermolecular hydrogen bonding energies but also on their performances in predicting the relative energies of intermolecular H-bonded complexes and the conformer stabilities due to intramolecular hydrogen bondings. As compared to the best theoretical values, we found that although PBE and PBE0 gave the best estimation of HB strengths, they might fail to predict the correct order of relative HB energies, which might lead to a wrong prediction of the global minimum for different conformers. TPSS and TPSSh did not always improve over PBE and PBE0. B3LYP was found to underestimate the intermolecular HB strengths but was among the best performers in calculating the relative HB energies. We showed here that X3LYP and B97-1 were able to give good values for both absolute HB strengths and relative HB energies, making these functionals good candidates for HB description.

  18. Concentration dependent refractive index of a binary mixture at high pressure.

    PubMed

    Croccolo, Fabrizio; Arnaud, Marc-Alexandre; Bégué, Didier; Bataller, Henri

    2011-07-21

    In the present work binary mixtures of varying concentrations of two miscible hydrocarbons, 1,2,3,4-tetrahydronaphtalene (THN) and n-dodecane (C12), are subjected to increasing pressure up to 50 MPa in order to investigate the dependence of the so-called concentration contrast factor (CF), i.e., (∂n/∂c)(p, T), on pressure level. The refractive index is measured by means of a Mach-Zehnder interferometer. The setup and experimental procedure are validated with different pure fluids in the same pressure range. The refractive index of the THN-C12 mixture is found to vary both over pressure and concentration, and the concentration CF is found to exponentially decrease as the pressure is increased. The measured values of the refractive index and the concentration CFs are compared with values obtained by two different theoretical predictions, the well-known Lorentz-Lorenz formula and an alternative one proposed by Looyenga. While the measured refractive indices agree very well with predictions given by Looyenga, the measured concentration CFs show deviations from the latter of the order of 6% and more than the double from the Lorentz-Lorenz predictions.

  19. Acoustic radiation damping of flat rectangular plates subjected to subsonic flows

    NASA Technical Reports Server (NTRS)

    Lyle, Karen Heitman

    1993-01-01

    The acoustic radiation damping for various isotropic and laminated composite plates and semi-infinite strips subjected to a uniform, subsonic and steady flow has been predicted. The predictions are based on the linear vibration of a flat plate. The fluid loading is characterized as the perturbation pressure derived from the linearized Bernoulli and continuity equations. Parameters varied in the analysis include Mach number, mode number and plate size, aspect ratio and mass. The predictions are compared with existing theoretical results and experimental data. The analytical results show that the fluid loading can significantly affect realistic plate responses. Generally, graphite/epoxy and carbon/carbon plates have higher acoustic radiation damping values than similar aluminum plates, except near plate divergence conditions resulting from aeroelastic instability. Universal curves are presented where the acoustic radiation damping normalized by the mass ratio is a linear function of the reduced frequency. A separate curve is required for each Mach number and plate aspect ratio. In addition, acoustic radiation damping values can be greater than or equal to the structural component of the modal critical damping ratio (assumed as 0.01) for the higher subsonic Mach numbers. New experimental data were acquired for comparison with the analytical results.

  20. A physically-based method for predicting peak discharge of floods caused by failure of natural and constructed earthen dams

    USGS Publications Warehouse

    Walder, J.S.

    1997-01-01

    We analyse a simple, physically-based model of breach formation in natural and constructed earthen dams to elucidate the principal factors controlling the flood hydrograph at the breach. Formation of the breach, which is assumed trapezoidal in cross-section, is parameterized by the mean rate of downcutting, k, the value of which is constrained by observations. A dimensionless formulation of the model leads to the prediction that the breach hydrograph depends upon lake shape, the ratio r of breach width to depth, the side slope ?? of the breach, and the parameter ?? = (V/ D3)(k/???gD), where V = lake volume, D = lake depth, and g is the acceleration due to gravity. Calculations show that peak discharge Qp depends weakly on lake shape r and ??, but strongly on ??, which is the product of a dimensionless lake volume and a dimensionless erosion rate. Qp(??) takes asymptotically distinct forms depending on whether ?? > 1. Theoretical predictions agree well with data from dam failures for which k could be reasonably estimated. The analysis provides a rapid and in many cases graphical way to estimate plausible values of Qp at the breach.

  1. Activation barriers for series of exothermic homologous reactions. V. Boron group diatomic species reactions

    NASA Astrophysics Data System (ADS)

    Blue, Alan S.; Belyung, David P.; Fontijn, Arthur

    1997-09-01

    Semiempirical configuration interaction (SECI) theory is used to predict activation barriers E, as defined by k(T)=ATn exp(-E/RT). Previously SECI has been applied to homologous series of oxidation reactions of s1, s2, and s2p1 metal atoms. Here it is extended to oxidation reactions of diatomic molecules containing one s2p1 atom. E values are calculated for the reactions of BH, BF, BCl, AlF, AlCl, AlBr, GaF, GaI, InCl, InBr, InI, TlF, TlCl, TlBr, and TlI with O2, CO2, SO2, or N2O. These values correlate with the sums of the ionization potentials and Σ-Π promotion energies of the former minus the electron affinities of the latter. In the earlier work n was chosen somewhat arbitrarily, which affected the absolute values of E. Here it is shown that examination of available experimental and theoretical results allows determination of the best values of n. Using this approach yields n=1.9 for the present series. For the seven reactions which have been studied experimentally, the average deviation of the SECI activation barrier prediction from experiment is 4.0 kJ mol-1. Energy barriers are calculated for another 52 reactions.

  2. Quantitative structure-property relationships for octanol-water partition coefficients of polybrominated diphenyl ethers.

    PubMed

    Li, Linnan; Xie, Shaodong; Cai, Hao; Bai, Xuetao; Xue, Zhao

    2008-08-01

    Theoretical molecular descriptors were tested against logK(OW) values for polybrominated diphenyl ethers (PBDEs) using the Partial Least-Squares Regression method which can be used to analyze data with many variables and few observations. A quantitative structure-property relationship (QSPR) model was successfully developed with a high cross-validated value (Q(cum)(2)) of 0.961, indicating a good predictive ability and stability of the model. The predictive power of the QSPR model was further cross-validated. The values of logK(OW) for PBDEs are mainly governed by molecular surface area, energy of the lowest unoccupied molecular orbital and the net atomic charges on the oxygen atom. All these descriptors have been discussed to interpret the partitioning mechanism of PBDE chemicals. The bulk property of the molecules represented by molecular surface area is the leading factor, and K(OW) values increase with the increase of molecular surface area. Higher energy of the lowest unoccupied molecular orbital and higher net atomic charge on the oxygen atom of PBDEs result in smaller K(OW). The energy of the lowest unoccupied molecular orbital and the net atomic charge on PBDEs oxygen also play important roles in affecting the partition of PBDEs between octanol and water by influencing the interactions between PBDEs and solvent molecules.

  3. Elliptical-like orbits on a warped spandex fabric: A theoretical/experimental undergraduate research project

    NASA Astrophysics Data System (ADS)

    Middleton, Chad A.; Weller, Dannyl

    2016-04-01

    We present a theoretical and experimental analysis of the elliptical-like orbits of a marble rolling on a warped spandex fabric. We arrive at an expression describing the angular separation between successive apocenters, or equivalently successive pericenters, in both the small and large slope regimes. We find that a minimal angular separation of ˜197° is predicted for orbits with small radial distances when the surface is void of a central mass. We then show that for small radii and large central masses, when the orbiting marble is deep within the well, the angular separation between successive apocenters transitions to values greater than 360°. We lastly compare these expressions to those describing elliptical-like orbits about a static, spherically symmetric massive object in the presence of a constant vacuum energy, as described by general relativity.

  4. Uncertainties in modeling low-energy neutrino-induced reactions on iron-group nuclei

    NASA Astrophysics Data System (ADS)

    Paar, N.; Suzuki, T.; Honma, M.; Marketin, T.; Vretenar, D.

    2011-10-01

    Charged-current neutrino-nucleus cross sections for 54,56Fe and 58,60Ni are calculated and compared using frameworks based on relativistic and Skyrme energy-density functionals and on the shell model. The current theoretical uncertainties in modeling neutrino-nucleus cross sections are assessed in relation to the predicted Gamow-Teller transition strength and available data, to multipole decomposition of the cross sections, and to cross sections averaged over the Michel flux and Fermi-Dirac distribution. By employing different microscopic approaches and models, the decay-at-rest (DAR) neutrino-56Fe cross section and its theoretical uncertainty are estimated to be <σ>th=(258±57)×10-42cm2, in very good agreement with the experimental value <σ>exp=(256±108±43)×10-42cm2.

  5. Anion Photoelectron Spectroscopy of the Homogenous 2-Hydroxypyridine Dimer Electron Induced Proton Transfer System

    NASA Astrophysics Data System (ADS)

    Vlk, Alexandra; Stokes, Sarah; Wang, Yi; Hicks, Zachary; Zhang, Xinxing; Blando, Nicolas; Frock, Andrew; Marquez, Sara; Bowen, Kit; Bowen Lab JHU Team

    Anion photoelectron spectroscopic (PES) and density functional theory (DFT) studies on the dimer anion of (2-hydroxypyridine)2-are reported. The experimentally measured vertical detachment energy (VDE) of 1.21eV compares well with the theoretically predicted values. The 2-hydroxypyridine anionic dimer system was investigated because of its resemblance to the nitrogenous heterocyclic pyrimidine nucleobases. Experimental and theoretical results show electron induced proton transfer (EIPT) in both the lactim and lactam homogeneous dimers. Upon electron attachment, the anion can serve as the intermediate between the two neutral dimers. A possible double proton transfer process can occur from the neutral (2-hydroxypyridine)2 to (2-pyridone)2 through the dimer anion. This potentially suggests an electron catalyzed double proton transfer mechanism of tautomerization. Research supported by the NSF Grant No. CHE-1360692.

  6. Raman and infrared spectra and theoretical calculations of dipicolinic acid, dinicotinic acid, and their dianions

    NASA Astrophysics Data System (ADS)

    McCann, Kathleen; Laane, Jaan

    2008-11-01

    The Raman and infrared spectra of dipicolinic acid (DPA) and dinicotinic acid (DNic) and their salts (CaDPA, Na 2DPA, and CaDNic) have been recorded and the spectra have been assigned. Ab initio and DFT calculations were carried out to predict the structures and vibrational spectra and were compared to the experimental results. Because of extensive intermolecular hydrogen bonding in the crystals of these molecules, the calculated structures and spectra for the individual molecules agree only moderately well with the experimental values. Theoretical calculations were also carried out for DPA dimers and DPA·2H 2O to better understand the intermolecular interactions. The spectra do show that DPA and its calcium salt, which are present in anthrax spores, can be distinguished from the very similar DNic and CaDNic.

  7. A review of the liquid metal diffusion data obtained from the space shuttle endeavour mission STS-47 and the space shuttle columbia mission STS-52

    NASA Astrophysics Data System (ADS)

    Shirkhanzadeh, Morteza

    Accurate data of liquid-phase solute diffusion coefficients are required to validate the condensed -matter physics theories. However, the required data accuracy to discriminate between com-peting theoretical models is 1 to 2 percent(1). Smith and Scott (2) have recently used the measured values of diffusion coefficients for Pb-Au in microgravity to validate the theoretical values of the diffusion coefficients derived from molecular dynamics simulations and several Enskog hard sphere models. The microgravity data used was obtained from the liquid diffusion experiments conducted on board the Space Shuttle Endeavour (mission STS-47) and the Space Shuttle Columbia (mission STS-52). Based on the analysis of the results, it was claimed that the measured values of diffusion coefficients were consistent with the theoretical results and that the data fit a linear relationship with a slope slightly greater than predicted by the molecular dynamics simulations. These conclusions, however, contradict the claims made in previous publications (3-5) where it was reported that the microgravity data obtained from the shuttle experiments fit the fluctuation theory (D proportional to T2). A thorough analysis of data will be presented to demonstrate that the widely-reported micro-gravity results obtained from shuttle experiments are not reliable and sufficiantly accurate to discriminate between competing theoretical models. References: 1. J.P. Garandet, G. Mathiak, V. Botton, P. Lehmann and A. Griesche, Int. J. Thermophysics, 25, 249 (2004). 2.P.J. Scott and R.W. Smith, J. Appl. Physics 104, 043706 (2008). 3. R.W. Smith, Microgravity Sci. Technol. XI (2) 78-84 (1998). 4.Smith et al, Ann. N.Y. Acad. Sci. 974:56-67 (2002) (retracted). 5.R.A. Herring et al, J. Jpn. Soc. Microgravity Appl., Vol.16, 234-244 (1999).

  8. The compressibility and the capacitance coefficient of helium-oxygen atmospheres.

    PubMed

    Imbert, G; Dejours, P; Hildwein, G

    1982-12-01

    The capacitance coefficient beta of an ideal gas mixture depends only on its temperature T, and its value is derived from the ideal gas law (i.e., beta = 1/RT, R being the ideal gas constant). But real gases behave as ideal gases only at low pressures, and this would not be the case in deep diving. High pressures of helium-oxygen are used in human and animal experimental dives (up to 7 or 12 MPa or more, respectively). At such pressures deviations from the ideal gas law cannot be neglected in hyperbaric atmospheres with respect to current accuracy of measuring instruments. As shown both theoretically and experimentally by this study, the non-ideal nature of helium-oxygen has a significant effect on the capacitance coefficient of hyperbaric atmospheres. The theoretical study is based on interaction energy in either homogeneous (He-He and O2-O2) or heterogeneous (He-O2) molecular pairs, and on the virial equation of state for gas mixtures. The experimental study is based on weight determination of samples of known volume of binary helium-oxygen mixtures, which are prepared in well-controlled pressure and temperature conditions. Our experimental results are in good agreement with theoretical predictions. 1) The helium compressibility factor ZHe increases linearly with pressure [ZHe = 1 + 0.0045 P (in MPa) at 30 degrees C]; and 2) in same temperature and pressure conditions (T = 303 K and P = 0.1 to 15 MPa), the same value for Z is valid for a helium-oxygen binary mixture and for pure helium. As derived from the equation of state of real gases, the capacitance coefficient is inversely related to Z (beta = 1/ZRT); therefore, for helium-oxygen mixtures, this coefficient would decrease with increasing pressure. A table is given for theoretical values of helium-oxygen capacitance coefficient, at pressures ranging from 0.1 to 15.0 MPa and at temperatures ranging from 25 degrees C to 37 degrees C.

  9. Computational modeling of in vitro biological responses on polymethacrylate surfaces

    PubMed Central

    Ghosh, Jayeeta; Lewitus, Dan Y; Chandra, Prafulla; Joy, Abraham; Bushman, Jared; Knight, Doyle; Kohn, Joachim

    2011-01-01

    The objective of this research was to examine the capabilities of QSPR (Quantitative Structure Property Relationship) modeling to predict specific biological responses (fibrinogen adsorption, cell attachment and cell proliferation index) on thin films of different polymethacrylates. Using 33 commercially available monomers it is theoretically possible to construct a library of over 40,000 distinct polymer compositions. A subset of these polymers were synthesized and solvent cast surfaces were prepared in 96 well plates for the measurement of fibrinogen adsorption. NIH 3T3 cell attachment and proliferation index were measured on spin coated thin films of these polymers. Based on the experimental results of these polymers, separate models were built for homo-, co-, and terpolymers in the library with good correlation between experiment and predicted values. The ability to predict biological responses by simple QSPR models for large numbers of polymers has important implications in designing biomaterials for specific biological or medical applications. PMID:21779132

  10. Numerical modelling of effective thermal conductivity for modified geomaterial using lattice element method

    NASA Astrophysics Data System (ADS)

    Rizvi, Zarghaam Haider; Shrestha, Dinesh; Sattari, Amir S.; Wuttke, Frank

    2018-02-01

    Macroscopic parameters such as effective thermal conductivity (ETC) is an important parameter which is affected by micro and meso level behaviour of particulate materials, and has been extensively examined in the past decades. In this paper, a new lattice based numerical model is developed to predict the ETC of sand and modified high thermal backfill material for energy transportation used for underground power cables. 2D and 3D simulations are performed to analyse and detect differences resulting from model simplification. The thermal conductivity of the granular mixture is determined numerically considering the volume and the shape of the each constituting portion. The new numerical method is validated with transient needle measurements and the existing theoretical and semi empirical models for thermal conductivity prediction sand and the modified backfill material for dry condition. The numerical prediction and the measured values are in agreement to a large extent.

  11. Single spin asymmetries in charged kaon production from semi-inclusive deep inelastic scattering on a transversely polarized He 3 target

    DOE PAGES

    Zhao, Y. X.; Wang, Y.; Allada, K.; ...

    2014-11-03

    We report the first measurement of target single spin asymmetries of charged kaons produced in semi-inclusive deep inelastic scattering of electrons off a transversely polarized 3He target. Both the Collins and Sivers moments, which are related to the nucleon transversity and Sivers distributions, respectively, are extracted over the kinematic range of 0.1 < x bj<0.4 for K + and K – production. While the Collins and Sivers moments for K + are consistent with zero within the experimental uncertainties, both moments for K – favor negative values. The Sivers moments are compared to the theoretical prediction from a phenomenological fitmore » to the world data. While the K + Sivers moments are consistent with the prediction, the K – results differ from the prediction at the 2-sigma level.« less

  12. Sorption behavior of 17 phthalic acid esters on three soils: effects of pH and dissolved organic matter, sorption coefficient measurement and QSPR study.

    PubMed

    Yang, Fen; Wang, Meng; Wang, Zunyao

    2013-09-01

    This work studies the sorption behaviors of phthalic acid esters (PAEs) on three soils by batch equilibration experiments and quantitative structure property relationship (QSPR) methodology. Firstly, the effects of soil type, dissolved organic matter and pH on the sorption of four PAEs (DMP, DEP, DAP, DBP) are investigated. The results indicate that the soil organic carbon content has a crucial influence on sorption progress. In addition, a negative correlation between pH values and the sorption capacities was found for these four PAEs. However, the effect of DOM on PAEs sorption may be more complicated. The sorption of four PAEs was promoted by low concentrations of DOM, while, in the case of high concentrations, the influence of DOM on the sorption was complicated. Then the organic carbon content normalized sorption coefficient (logKoc) values of 17 PAEs on three soils were measured, and the mean values ranged from 1.50 to 7.57. The logKoc values showed good correlation with the corresponding logKow values. Finally, two QSPR models were developed with 13 theoretical parameters to get reliable logKoc predictions. The leave-one-out cross validation (CV-LOO) indicated that the internal predictive power of the two models was satisfactory. Crown Copyright © 2013. Published by Elsevier Ltd. All rights reserved.

  13. Comparison of theoretical and experimental thrust performance of a 1030:1 area ratio rocket nozzle at a chamber pressure of 2413 kN/sq m (350 psia)

    NASA Technical Reports Server (NTRS)

    Smith, Tamara A.; Pavli, Albert J.; Kacynski, Kenneth J.

    1987-01-01

    The Joint Army, Navy, NASA, Air Force (JANNAF) rocket-engine performance-prediction procedure is based on the use of various reference computer programs. One of the reference programs for nozzle analysis is the Two-Dimensional Kinetics (TDK) Program. The purpose of this report is to calibrate the JANNAF procedure that has been incorporated into the December 1984 version of the TDK program for the high-area-ratio rocket-engine regime. The calibration was accomplished by modeling the performance of a 1030:1 rocket nozzle tested at NASA Lewis. A detailed description of the test conditions and TDK input parameters is given. The reuslts indicate that the computer code predicts delivered vacuum specific impulse to within 0.12 to 1.9 percent of the experimental data. Vacuum thrust coefficient predictions were within + or - 1.3 percent of experimental results. Predictions of wall static pressure were within approximately + or - 5 percent of the measured values.

  14. Determination of heat capacity of ionic liquid based nanofluids using group method of data handling technique

    NASA Astrophysics Data System (ADS)

    Sadi, Maryam

    2018-01-01

    In this study a group method of data handling model has been successfully developed to predict heat capacity of ionic liquid based nanofluids by considering reduced temperature, acentric factor and molecular weight of ionic liquids, and nanoparticle concentration as input parameters. In order to accomplish modeling, 528 experimental data points extracted from the literature have been divided into training and testing subsets. The training set has been used to predict model coefficients and the testing set has been applied for model validation. The ability and accuracy of developed model, has been evaluated by comparison of model predictions with experimental values using different statistical parameters such as coefficient of determination, mean square error and mean absolute percentage error. The mean absolute percentage error of developed model for training and testing sets are 1.38% and 1.66%, respectively, which indicate excellent agreement between model predictions and experimental data. Also, the results estimated by the developed GMDH model exhibit a higher accuracy when compared to the available theoretical correlations.

  15. Derivation and experimental verification of clock synchronization theory

    NASA Technical Reports Server (NTRS)

    Palumbo, Daniel L.

    1994-01-01

    The objective of this work is to validate mathematically derived clock synchronization theories and their associated algorithms through experiment. Two theories are considered, the Interactive Convergence Clock Synchronization Algorithm and the Mid-Point Algorithm. Special clock circuitry was designed and built so that several operating conditions and failure modes (including malicious failures) could be tested. Both theories are shown to predict conservative upper bounds (i.e., measured values of clock skew were always less than the theory prediction). Insight gained during experimentation led to alternative derivations of the theories. These new theories accurately predict the clock system's behavior. It is found that a 100% penalty is paid to tolerate worst case failures. It is also shown that under optimal conditions (with minimum error and no failures) the clock skew can be as much as 3 clock ticks. Clock skew grows to 6 clock ticks when failures are present. Finally, it is concluded that one cannot rely solely on test procedures or theoretical analysis to predict worst case conditions. conditions.

  16. Experimental validation of clock synchronization algorithms

    NASA Technical Reports Server (NTRS)

    Palumbo, Daniel L.; Graham, R. Lynn

    1992-01-01

    The objective of this work is to validate mathematically derived clock synchronization theories and their associated algorithms through experiment. Two theories are considered, the Interactive Convergence Clock Synchronization Algorithm and the Midpoint Algorithm. Special clock circuitry was designed and built so that several operating conditions and failure modes (including malicious failures) could be tested. Both theories are shown to predict conservative upper bounds (i.e., measured values of clock skew were always less than the theory prediction). Insight gained during experimentation led to alternative derivations of the theories. These new theories accurately predict the behavior of the clock system. It is found that a 100 percent penalty is paid to tolerate worst-case failures. It is also shown that under optimal conditions (with minimum error and no failures) the clock skew can be as much as three clock ticks. Clock skew grows to six clock ticks when failures are present. Finally, it is concluded that one cannot rely solely on test procedures or theoretical analysis to predict worst-case conditions.

  17. Residual Stress Assessment in Thin Angle Ply Tubes

    NASA Astrophysics Data System (ADS)

    Kaddour, A. S.; Al-Hassani, S. T. S.; Hinton, M. J.

    2003-05-01

    This preliminary study aims to investigate the residual stresses developed in hot cured thin-walled angle-ply filament wound tubes made of E-glass/epoxy, Kevlar/epoxy and carbon/epoxy materials. The residual stresses were estimated from change in geometry of these tubes when axially slitted at ambient temperature. Three basic deformation modes; namely opening up, closing-in and twisting, were observed and these depended on the winding angle, material and wall thickness. The residual stresses were also determined from hoop and axial strain gauges mounted on both the inner and outer surfaces at various locations around the tube. The stresses were compared with theoretical prediction based upon a linear thermo-elastic analysis. Both the predicted and measured values were found to increase with increasing hoop stiffness but there was a large discrepancy between the predicted and measured data, reaching a factor of 5 for the thinnest case. When compared with predicted failure stresses, the experimentally determined stresses were some 15% of the computed compressive strength.

  18. Turbofan aft duct suppressor study

    NASA Technical Reports Server (NTRS)

    Syed, A. A.; Motsinger, R. E.; Fiske, G. H.; Joshi, M. C.; Kraft, R. E.

    1983-01-01

    Suppressions due to acoustic treatment in the annular exhaust duct of a model fan were theoretically predicted and compared with measured suppressions. The predictions are based on the modal analysis of sound propagation in a straight annular flow duct with segmented treatment. Modal distributions of the fan noise source (fan-stator interaction only) were measured using in-duct modal probes. The flow profiles were also measured in the vicinity of the modal probes. The acoustic impedance of the single degree of freedom treatment was measured in the presence of grazing flow. The measured values of mode distribution of the fan noise source, the flow velocity profile and the acoustic impedance of the treatment in the duct were used as input to the prediction program. The predicted suppressions, under the assumption of uniform flow in the duct, compared well with the suppressions measured in the duct for all test conditions. The interaction modes generated by the rotor-stator interaction spanned a cut-off ratio range from nearly 1 to 7.

  19. Dynamic properties and damping predictions for laminated plates: High order theories - Timoshenko beam

    NASA Astrophysics Data System (ADS)

    Diveyev, Bohdan; Konyk, Solomija; Crocker, Malcolm J.

    2018-01-01

    The main aim of this study is to predict the elastic and damping properties of composite laminated plates. This problem has an exact elasticity solution for simple uniform bending and transverse loading conditions. This paper presents a new stress analysis method for the accurate determination of the detailed stress distributions in laminated plates subjected to cylindrical bending. Some approximate methods for the stress state predictions for laminated plates are presented here. The present method is adaptive and does not rely on strong assumptions about the model of the plate. The theoretical model described here incorporates deformations of each sheet of the lamina, which account for the effects of transverse shear deformation, transverse normal strain-stress and nonlinear variation of displacements with respect to the thickness coordinate. Predictions of the dynamic and damping values of laminated plates for various geometrical, mechanical and fastening properties are presented. Comparison with the Timoshenko beam theory is systematically made for analytical and approximation variants.

  20. Predicting the size of individual and group differences on speeded cognitive tasks.

    PubMed

    Chen, Jing; Hale, Sandra; Myerson, Joel

    2007-06-01

    An a priori test of the difference engine model (Myerson, Hale, Zheng, Jenkins, & Widaman, 2003) was conducted using a large, diverse sample of individuals who performed three speeded verbal tasks and three speeded visuospatial tasks. Results demonstrated that, as predicted by the model, the group standard deviation (SD) on any task was proportional to the amount of processing required by that task. Both individual performances as well as those of fast and slow subgroups could be accurately predicted by the model using no free parameters, just an individual or subgroup's mean z-score and the values of theoretical constructs estimated from fits to the group SDs. Taken together, these results are consistent with post hoc analyses reported by Myerson et al. and provide even stronger supporting evidence. In particular, the ability to make quantitative predictions without using any free parameters provides the clearest demonstration to date of the power of an analytic approach on the basis of the difference engine.

  1. Internal performance predictions for Langley scramjet engine module

    NASA Technical Reports Server (NTRS)

    Pinckney, S. Z.

    1978-01-01

    A one dimensional theoretical method for the prediction of the internal performance of a scramjet engine is presented. The effects of changes in vehicle forebody flow parameters and characteristics on predicted thrust for the scramjet engine were evaluated using this method, and results are presented. A theoretical evaluation of the effects of changes in the scramjet engine's internal parameters is also presented. Theoretical internal performance predictions, in terms thrust coefficient and specific impulse, are provided for the scramjet engine for free stream Mach numbers of 5, 6, and 7 free stream dynamic pressure of 23,940 N/sq m forebody surface angles of 4.6 deg to 14.6 deg, and fuel equivalence ratio of 1.0.

  2. Exchange inlet optimization by genetic algorithm for improved RBCC performance

    NASA Astrophysics Data System (ADS)

    Chorkawy, G.; Etele, J.

    2017-09-01

    A genetic algorithm based on real parameter representation using a variable selection pressure and variable probability of mutation is used to optimize an annular air breathing rocket inlet called the Exchange Inlet. A rapid and accurate design method which provides estimates for air breathing, mixing, and isentropic flow performance is used as the engine of the optimization routine. Comparison to detailed numerical simulations show that the design method yields desired exit Mach numbers to within approximately 1% over 75% of the annular exit area and predicts entrained air massflows to between 1% and 9% of numerically simulated values depending on the flight condition. Optimum designs are shown to be obtained within approximately 8000 fitness function evaluations in a search space on the order of 106. The method is also shown to be able to identify beneficial values for particular alleles when they exist while showing the ability to handle cases where physical and aphysical designs co-exist at particular values of a subset of alleles within a gene. For an air breathing engine based on a hydrogen fuelled rocket an exchange inlet is designed which yields a predicted air entrainment ratio within 95% of the theoretical maximum.

  3. Adaptive Anchoring Model: How Static and Dynamic Presentations of Time Series Influence Judgments and Predictions.

    PubMed

    Kusev, Petko; van Schaik, Paul; Tsaneva-Atanasova, Krasimira; Juliusson, Asgeir; Chater, Nick

    2018-01-01

    When attempting to predict future events, people commonly rely on historical data. One psychological characteristic of judgmental forecasting of time series, established by research, is that when people make forecasts from series, they tend to underestimate future values for upward trends and overestimate them for downward ones, so-called trend-damping (modeled by anchoring on, and insufficient adjustment from, the average of recent time series values). Events in a time series can be experienced sequentially (dynamic mode), or they can also be retrospectively viewed simultaneously (static mode), not experienced individually in real time. In one experiment, we studied the influence of presentation mode (dynamic and static) on two sorts of judgment: (a) predictions of the next event (forecast) and (b) estimation of the average value of all the events in the presented series (average estimation). Participants' responses in dynamic mode were anchored on more recent events than in static mode for all types of judgment but with different consequences; hence, dynamic presentation improved prediction accuracy, but not estimation. These results are not anticipated by existing theoretical accounts; we develop and present an agent-based model-the adaptive anchoring model (ADAM)-to account for the difference between processing sequences of dynamically and statically presented stimuli (visually presented data). ADAM captures how variation in presentation mode produces variation in responses (and the accuracy of these responses) in both forecasting and judgment tasks. ADAM's model predictions for the forecasting and judgment tasks fit better with the response data than a linear-regression time series model. Moreover, ADAM outperformed autoregressive-integrated-moving-average (ARIMA) and exponential-smoothing models, while neither of these models accounts for people's responses on the average estimation task. Copyright © 2017 The Authors. Cognitive Science published by Wiley Periodicals, Inc. on behalf of Cognitive Science Society.

  4. Data analysis and theoretical studies for atmospheric Explorer C, D and E

    NASA Technical Reports Server (NTRS)

    Dalgarno, A.

    1983-01-01

    The research concentrated on construction of a comprehensive model of the chemistry of the ionosphere. It proceeded by comparing detailed predictions of the atmospheric parameters observed by the instrumentation on board the Atmospheric Explorer Satellites with the measured values and modifying the chemistry to bring about consistency. Full account was taken of laboratory measurements of the processes identified as important. The research programs were made available to the AE team members. Regularly updated tables of recommended values of photoionization cross sections and electron impact excitation and ionization cross sections were provided. The research did indeed lead to a chemistry model in which the main pathways are quantitatively secure. The accuracy was sufficient that remaining differences are small.

  5. Ionic association of lithium salts in propylene carbonate/ 1,2-dimethoxyethane mixed systems for lithium batteries

    NASA Astrophysics Data System (ADS)

    Ishikawa, Masashi; Wen, Shi-Qui; Matsuda, Yoshiharu

    1993-06-01

    The ionic association constants of lithium perchlorate, lithium trifluoremethylsulfate, lithium hexafluorophosphate, and lithium tetrafluoroborate have been determined experimentally (by Shedlovsky's method) in various mixtures of propylene carbonate and 1,2-dimethoxyethane as typical electrolyte systems for rechargeable lithium batteries. The association constants vary extensively for different mixing ratios of propylene to 1,2-dimethoxyethane and for different species of salts. These values are compared with the theoretical values as predicted by the Fuoss and Bjerrum equations. On the basis of this comparison and some physical properties of the solution, the variation in the ionic association constants may be ascribed to the charge of ionic association species, i.e., a contact ion-pair and a solvent-separated ion-pair.

  6. Determination of the spin triplet p Λ scattering length from the final state interaction in the p ⃗p →p K+Λ reaction

    NASA Astrophysics Data System (ADS)

    Hauenstein, F.; Borodina, E.; Clement, H.; Doroshkevich, E.; Dzhygadlo, R.; Ehrhardt, K.; Eyrich, W.; Gast, W.; Gillitzer, A.; Grzonka, D.; Haidenbauer, J.; Hanhart, C.; Jowzaee, S.; Kilian, K.; Klaja, P.; Kober, L.; Krapp, M.; Mertens, M.; Moskal, P.; Ritman, J.; Roderburg, E.; Röder, M.; Schroeder, W.; Sefzick, T.; Wintz, P.; Wüstner, P.; COSY-TOF Collaboration

    2017-03-01

    The p ⃗p →p K+Λ reaction has been measured with the COSY-TOF detector at a beam momentum of 2.7 GeV /c . The polarized proton beam enables the measurement of the beam analyzing power by the asymmetry of the produced kaon (ANK). This observable allows the p Λ spin triplet scattering length to be extracted for the first time model independently from the final state interaction in the reaction. The obtained value is at=(-2 .55-1.39+0.72stat .±0 .6syst .±0 .3theo .) fm . This value is compatible with theoretical predictions and results from model-dependent analyses.

  7. The critical distance in laser-induced plasmas: an operative definition

    NASA Astrophysics Data System (ADS)

    Delle Side, D.; Giuffreda, E.; Nassisi, V.

    2016-05-01

    We propose a method to estimate a precise value for the critical distance Lcr after which three-body recombination stops to produce charge losses in an expanding laser-induced plasma. We show in particular that the total charge collected has a ``reversed sigmoid'' shape as a function of the target-to-detector distance. Fitting the total charge data with a logistic related function, we could consider as Lcr the intercept of the tangent to this curve in its inflection point. Furthermore, this value scales well with theoretical predictions. From the application point of view, this could be of great practical interest, since it provide a reliable way to precisely determine the geometry of the extraction system in Laser Ion Sources.

  8. Rheology of dilute suspensions of red blood cells: experimental and theoretical approaches

    NASA Astrophysics Data System (ADS)

    Drochon, A.

    2003-05-01

    Shear viscosity measurements with dilute suspensions of red blood cells are interpreted using a microrheological model that relates the bulk measurements to the physical properties of the suspended cells. It is thus possible to quantify the average deformability of a RBC population in terms of a mean value of the membrane shear elastic modulus E_s. The values obtained for normal cells are in good agreement with those given in the literature. The method allows to discriminate between normal and altered (diamide or glutaraldehyde treated) cells or pathological cells (scleroderma). The predictions of the microrheological model, based on analytic calculations, are also compared with the numerical results of Ramanujan and Pozrikidis (JFM 361, 1998) for dilute suspensions of capsules in simple shear flow.

  9. Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics.

    PubMed

    Eddy, Nnabuk O; Ibok, Udo J; Ebenso, Eno E; El Nemr, Ahmed; El Ashry, El Sayed H

    2009-09-01

    The inhibition efficiency of some antibiotics against mild steel corrosion was studied using weight loss and quantum chemical techniques. Values of inhibition efficiency obtained from weight loss measurements correlated strongly with theoretical values obtained through semi empirical calculations. High correlation coefficients were also obtained between inhibition efficiency of the antibiotics and some quantum chemical parameters, including frontier orbital (E (HOMO) and E (LUMO)), dipole moment, log P, TNC and LSER parameters (critical volume and dipolar-polarisability factor), which indicated that these parameters affect the inhibition efficiency of the compounds. It was also found that quantitative structure activity relation can be used to adequately predict the inhibition effectiveness of these compounds.

  10. US-guided application of Nd:YAG laser in porcine pancreatic tissue: an ex vivo study and numerical simulation.

    PubMed

    Di Matteo, Francesco; Martino, Margareth; Rea, Roberta; Pandolfi, Monica; Panzera, Francesco; Stigliano, Egidio; Schena, Emiliano; Saccomandi, Paola; Silvestri, Sergio; Pacella, Claudio Maurizio; Breschi, Luca; Perrone, Giuseppe; Coppola, Roberto; Costamagna, Guido

    2013-11-01

    Laser ablation (LA) with a neodymium-doped yttrium aluminum garnet (Nd:YAG) laser is a minimally invasive approach able to achieve a high rate of complete tissue necrosis. In a previous study we described the feasibility of EUS-guided Nd:YAG pancreas LA performed in vivo in a porcine model. To establish the best laser setting of Nd:YAG lasers for pancreatic tissue ablation. A secondary aim was to investigate the prediction capability of a mathematical model on ablation volume. Ex vivo animal study. Hospital animal laboratory. Explanted pancreatic glands from 60 healthy farm pigs. Laser output powers (OP) of 1.5, 3, 6, 10, 15, and 20 W were supplied. Ten trials for each OP were performed under US guidance on ex vivo healthy porcine pancreatic tissue. Ablation volume (Va) and central carbonization volume (Vc) were measured on histologic specimens as the sum of the lesion areas multiplied by the thickness of each slide. The theoretical model of the laser-tissue interaction was based on the Pennes equation. A circumscribed ablation zone was observed in all histologic specimens. Va values grow with the increase of the OP up to 10 W and reach a plateau between 10 and 20 W. The trend of Vc values rises constantly until 20 W. The theoretical model shows a good agreement with experimental Va and Vc for OP between 1.5 and 10 W. Ex vivo study. Volumes recorded suggest that the best laser OP could be the lowest one to obtain similar Va with smaller Vc in order to avoid the risk of thermal injury to the surrounding tissue. The good agreement between the two models demonstrates the prediction capability of the theoretical model on laser-induced ablation volume in an ex vivo animal model and supports its potential use for estimating the ablation size at different laser OPs. Copyright © 2013 American Society for Gastrointestinal Endoscopy. Published by Mosby, Inc. All rights reserved.

  11. A study of cumulative fatigue damage in titanium 6Al-4V alloy

    NASA Technical Reports Server (NTRS)

    Jeelani, S.; Ghebremedhin, S.; Musial, M.

    1986-01-01

    Experimental data were obtained using titanium 6Al-4V alloy under stress ratios of -1, 0, and negative infinity. A study of cumulative fatigue damage using Miner's (1945) and Kramer's (1974) equations for stress ratios of -1 and 0 for low-high, low-high mixed, high-low, and high-low mixed stress sequences has revealed close agreement between the theoretical and experimental values of fatigue damage and fatigue life. Kramer's equation predicts less conservative and more realistic cumulative fatigue damage than does the popularly used Miner's rule.

  12. Interatomic potential at small internuclear distances. A simple formula for the screening constant

    NASA Astrophysics Data System (ADS)

    Zinoviev, A. N.

    2017-09-01

    A simple formula for estimating the screening constant has been proposed. This formula fits well experimental data on the interaction potentials. Quantitative description of the experiment for the effect of electronic screening on the nuclear synthesis reaction cross-section for the D+-D system has been obtained. A conclusion has been made that the differences between the measured cross-sections and their theoretically predicted values, which take place in more complicated cases nuclear synthesis reactions, are not caused by uncertainties in the knowledge of potentials.

  13. Longitudinal polarization periodicity of unpolarized light passing through a double wedge depolarizer.

    PubMed

    de Sande, Juan Carlos G; Santarsiero, Massimo; Piquero, Gemma; Gori, Franco

    2012-12-03

    The polarization characteristics of unpolarized light passing through a double wedge depolarizer are studied. It is found that the degree of polarization of the radiation propagating after the depolarizer is uniform across transverse planes after the depolarizer, but it changes from one plane to another in a periodic way giving, at different distances, unpolarized, partially polarized, or even perfectly polarized light. An experiment is performed to confirm this result. Measured values of the Stokes parameters and of the degree of polarization are in complete agreement with the theoretical predictions.

  14. Analysis of the moisture diffusion transfer through fibrous porous membrane used for waterproof breathable fabrics

    NASA Astrophysics Data System (ADS)

    Zhu, Fanglong; Zhou, Yu; Liu, Suyan

    2013-10-01

    In this paper, we propose a new fractal model to determine the moisture effective diffusivity of porous membrane such as expanded polytetrafluorethylene membrane, by taking account of both parallel and perpendicular channels to diffusion flow direction. With the consideration of both the Knudsen and bulk diffusion effect, a relationship between micro-structural parameters and effective moisture diffusivity is deduced. The effective moisture diffusivities predicted by the present fractal model are compared with moisture diffusion experiment data and calculated values obtained from other theoretical models.

  15. Supervised learning of probability distributions by neural networks

    NASA Technical Reports Server (NTRS)

    Baum, Eric B.; Wilczek, Frank

    1988-01-01

    Supervised learning algorithms for feedforward neural networks are investigated analytically. The back-propagation algorithm described by Werbos (1974), Parker (1985), and Rumelhart et al. (1986) is generalized by redefining the values of the input and output neurons as probabilities. The synaptic weights are then varied to follow gradients in the logarithm of likelihood rather than in the error. This modification is shown to provide a more rigorous theoretical basis for the algorithm and to permit more accurate predictions. A typical application involving a medical-diagnosis expert system is discussed.

  16. Viscosity studies of water based magnetite nanofluids

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

    Anu, K.; Hemalatha, J.

    2016-05-23

    Magnetite nanofluids of various concentrations have been synthesized through co-precipitation method. The structural and topographical studies made with the X-Ray Diffractometer and Atomic Force Microscope are presented in this paper. The density and viscosity studies for the ferrofluids of various concentrations have been made at room temperature. The experimental viscosities are compared with theoretical values obtained from Einstein, Batchelor and Wang models. An attempt to modify the Rosensweig model is made and the modified Rosensweig equation is reported. In addition, new empirical correlation is also proposed for predicting viscosity of ferrofluid at various concentrations.

  17. A facetless regrowth-free single mode laser based on MMI couplers

    NASA Astrophysics Data System (ADS)

    Caro, Ludovic; Kelly, Niall P.; Dernaika, Mohamad; Shayesteh, Maryam; Morrissey, Padraic E.; Alexander, Justin K.; Peters, Frank H.

    2017-09-01

    This paper presents a facetless, tunable laser operating near 1575 nm, as well as a theoretical model predicting spectral features of the laser. The lasers were fabricated without regrowth or advanced lithography techniques, and are based on MMI couplers and etched facets. Coarse vernier tuning was achieved over a range of 25 nm, while fine, thermal tuning was also demonstrated over a range of 1.5 nm. SMSR values of 25 dB and higher were observed, with a measured laser linewidth of 600 kHz.

  18. Effect of microstructural damage on ply stresses in laminated composites

    NASA Technical Reports Server (NTRS)

    Allen, D. H.; Nottorf, E. W.; Harris, C. E.

    1988-01-01

    The mechanisms involved in damage and failure of laminated orthotropic composites are investigated theoretically. The continuum model developed accounts for both matrix cracks and interply delamination using second-order tensor-valued internal-state variables based on the locally averaged microcrack dynamics. The derivation of the model is given in detail, and numerical results for sample problems are presented in extensive graphs and tables. The model is shown to be effective in predicting stresses at the ply level, and significant damage-induced decreases in laminate stress states are found.

  19. Price-cap Regulation, Uncertainty and the Price Evolution of New Pharmaceuticals.

    PubMed

    Shajarizadeh, Ali; Hollis, Aidan

    2015-08-01

    This paper examines the effect of the regulations restricting price increases on the evolution of pharmaceutical prices. A novel theoretical model shows that this policy leads firms to price new drugs with uncertain demand above the expected value initially. Price decreases after drug launch are more likely, the higher the uncertainty. We empirically test the model's predictions using data from the Canadian pharmaceutical market. The level of uncertainty is shown to play a crucial role in drug pricing strategies. © 2014 The Authors. Health Economics Published by John Wiley & Sons Ltd.

  20. Flight metabolism in relation to speed in Chiroptera: testing the U-shape paradigm in the short-tailed fruit bat Carollia perspicillata.

    PubMed

    von Busse, Rhea; Swartz, Sharon M; Voigt, Christian C

    2013-06-01

    Aerodynamic theory predicts that flight for fixed-wing aircraft requires more energy at low and high speeds compared with intermediate speeds, and this theory has often been extended to predict speed-dependent metabolic rates and optimal flight speeds for flying animals. However, the theoretical U-shaped flight power curve has not been robustly tested for Chiroptera, the only mammals capable of flapping flight. We examined the metabolic rate of seven Seba's short-tailed fruit bats (Carollia perspicillata) during unrestrained flight in a wind tunnel at air speeds from 1 to 7 m s(-1). Following intra-peritoneal administration of (13)C-labeled Na-bicarbonate, we measured the enrichment in (13)C of exhaled breath before and after flight. We converted fractional turnover of (13)C into metabolic rate and power, based on the assumption that bats oxidized glycogen during short flights. Power requirements of flight varied with air speed in a U-shaped manner in five out of seven individuals, whereas energy turnover was not related to air speed in two individuals. Power requirements of flight were close to values predicted by Pennycuick's aerodynamic model for minimum power speed, but differed for maximum range speed. The results of our experiment support the theoretical expectation of a U-shaped power curve for flight metabolism in a bat.

  1. Ab Initio Anharmonic Analysis of Vibrational Spectra of Uracil Using the Numerical-Analytic Implementation of Operator Van Vleck Perturbation Theory.

    PubMed

    Krasnoshchekov, Sergey V; Vogt, Natalja; Stepanov, Nikolay F

    2015-06-25

    The numerical-analytic implementation of the operator version of the canonical Van Vleck second-order vibrational perturbation theory (CVPT2) is employed for a purely ab initio prediction and interpretation of the infrared (IR) and Raman anharmonic spectra of a medium-size molecule of the diketo tautomer of uracil (2,4(1H,3H)-pyrimidinedione), which has high biological importance as one of the four RNA nucleobases. A nonempirical, semidiagonal quartic potential energy surface (PES) expressed in normal coordinates was evaluated at the MP2/cc-pVTZ level of theory. The quality of the PES was improved by replacing the harmonic frequencies with the "best" estimated CCSD(T)-based values taken from the literature. The theoretical method is enhanced by an accurate treatment of multiple Fermi and Darling-Dennison resonances with evaluation of the corresponding resonance constants W and K (CVPT2+WK method). A prediction of the anharmonic frequencies as well as IR and Raman intensities was used for a detailed interpretation of the experimental spectra of uracil. Very good agreement between predicted and observed vibrational frequencies has been achieved (RMSD ∼4.5 cm(-1)). The model employed gave a theoretically robust treatment of the multiple resonances in the 1680-1790 cm(-1) region. Our new analysis gives the most reliable reassignments of IR and Raman spectra of uracil available to date.

  2. A theoretical framework for whole-plant carbon assimilation efficiency based on metabolic scaling theory: a test case using Picea seedlings.

    PubMed

    Wang, Zhiqiang; Ji, Mingfei; Deng, Jianming; Milne, Richard I; Ran, Jinzhi; Zhang, Qiang; Fan, Zhexuan; Zhang, Xiaowei; Li, Jiangtao; Huang, Heng; Cheng, Dongliang; Niklas, Karl J

    2015-06-01

    Simultaneous and accurate measurements of whole-plant instantaneous carbon-use efficiency (ICUE) and annual total carbon-use efficiency (TCUE) are difficult to make, especially for trees. One usually estimates ICUE based on the net photosynthetic rate or the assumed proportional relationship between growth efficiency and ICUE. However, thus far, protocols for easily estimating annual TCUE remain problematic. Here, we present a theoretical framework (based on the metabolic scaling theory) to predict whole-plant annual TCUE by directly measuring instantaneous net photosynthetic and respiratory rates. This framework makes four predictions, which were evaluated empirically using seedlings of nine Picea taxa: (i) the flux rates of CO(2) and energy will scale isometrically as a function of plant size, (ii) whole-plant net and gross photosynthetic rates and the net primary productivity will scale isometrically with respect to total leaf mass, (iii) these scaling relationships will be independent of ambient temperature and humidity fluctuations (as measured within an experimental chamber) regardless of the instantaneous net photosynthetic rate or dark respiratory rate, or overall growth rate and (iv) TCUE will scale isometrically with respect to instantaneous efficiency of carbon use (i.e., the latter can be used to predict the former) across diverse species. These predictions were experimentally verified. We also found that the ranking of the nine taxa based on net photosynthetic rates differed from ranking based on either ICUE or TCUE. In addition, the absolute values of ICUE and TCUE significantly differed among the nine taxa, with both ICUE and temperature-corrected ICUE being highest for Picea abies and lowest for Picea schrenkiana. Nevertheless, the data are consistent with the predictions of our general theoretical framework, which can be used to access annual carbon-use efficiency of different species at the level of an individual plant based on simple, direct measurements. Moreover, we believe that our approach provides a way to cope with the complexities of different ecosystems, provided that sufficient measurements are taken to calibrate our approach to that of the system being studied. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com.

  3. Unsaturated flow in a centrifugal field: Measurement of hydraulic conductivity and testing of Darcy's Law

    USGS Publications Warehouse

    Nimmo, J.R.; Rubin, J.; Hammermeister, D.P.

    1987-01-01

    A method has been developed to establish steady state flow of water in an unsaturated soil sample spinning in a centrifuge. Theoretical analysis predicts moisture conditions in the sample that depend strongly on soil type and certain operating parameters. For Oakley sand, measurements of flux, water content, and matric potential during and after centrifugation verify that steady state flow can be achieved. Experiments have confirmed the theoretical prediction of a nearly uniform moisture distribution for this medium and have demonstrated that the flow can be effectively one-dimensional. The method was used for steady state measurements of hydraulic conductivity K for relatively dry soil, giving values as low as 7.6 × 10−11 m/s with data obtained in a few hours. Darcy's law was tested by measuring K for different centrifugal driving forces but with the same water content. For the sand at a bulk density of 1.82 Mg/m3 and 27% saturation, results were consistent with Darcy's law for K equal to 5.22 × 10−10 m/s and forces ranging from 216 to 1650 times normal gravity.

  4. Research on Spectroscopy, Opacity, and Atmospheres

    NASA Technical Reports Server (NTRS)

    Kurucz, Robert L.; Oliversen, Ronald (Technical Monitor)

    2003-01-01

    For planetary and telluric atmosphere projects the solar irradiance spectrum is required as the input at the top of the atmosphere. It has never been observed. People ask me to compute it. I can compute it theoretically using both known and predicted lines and get agreement averaged over a nanometer but there is no way to predict the resolved spectrum when only half the lines are known. In other stars the situation is worse because the signal-to-noise and resolution of the observations are worse. Logically one has to know a priori what is in the spectrum in order to interpret it; there is not enough information in the observed spectrum itself (qualifiers are given). Basically we need a list of all the energy levels of all atoms and molecules that matter. From that list can be generated all the lines. With the energy levels and line positions known, one can measure gf values, lifetimes, damping, or one can determine a theoretical or semiempirical Hamiltonian whose eigenvalues and eigenvectors produce a good match to the observed data, and that can then be used to generate additional radiative and collisional data for atoms or molecules.

  5. Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn 1–xCa xSe

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

    Matthews, Bethany E.; Holder, Aaron M.; Schelhas, Laura T.

    We grow and kinetically stabilize the isotropic rocksalt phase of SnSe thin films by alloying SnSe with CaSe. Thin polycrystalline films of the metastable heterostructural alloy Sn 1–xCa xSe are synthesized by pulsed laser deposition on amorphous SiO 2 over the entire composition range 0 < x < 1. We observe the theoretically-predicted, composition-driven change from a layered, orthorhombic structure to an isotropic, cubic structure near x = 0.18, in reasonable agreement with the theoretical value of x = 0.13 calculated from first principles. The optical band gap is highly non-linear in x and the trend agrees with theory predictions.more » Compared to the layered end-member SnSe, the isotropic alloy near the orthorhombic-to-rocksalt transition has a p-type electrical resistivity three orders of magnitude lower, and a thermoelectric power factor at least ten times larger. Furthermore manipulation of the structure of a functional material like SnSe via alloying may provide a new path to enhanced functionality, in this case, improved thermoelectric performance.« less

  6. An analysis of the surface-normal coupling efficiency of a metal grating coupler embedded in a Scotch tape optical waveguide

    NASA Astrophysics Data System (ADS)

    Barrios, Carlos Angulo; Canalejas-Tejero, Víctor

    2017-01-01

    The coupling efficiency at normal incidence of recently demonstrated aluminum grating couplers integrated in flexible Scotch tape waveguides has been analyzed theoretically and experimentally. Finite difference time domain (FDTD) and rigorously coupled wave analysis (RCWA) methods have been used to optimize the dimensions (duty cycle and metal thickness) of Scotch tape-embedded 1D Al gratings for maximum coupling at 635 nm wavelength. Good dimension and tape refractive index tolerances are predicted. FDTD simulations reveal the incident beam width and impinging position (alignment) values that avoid rediffraction and thus maximize the coupling efficiency. A 1D Al diffraction grating integrated into a Scotch tape optical waveguide has been fabricated and characterized. The fabrication process, based on pattern transfer, has been optimized to allow complete Al grating transfer onto the Scotch tape waveguide. A maximum coupling efficiency of 20% for TM-polarized normal incidence has been measured, which is in good agreement with the theoretical predictions. The measured coupling efficiency is further increased up to 28% for TM polarization under oblique incidence. Temperature dependence measurements have been also achieved and related to the simulations results and fabrication procedure.

  7. Energy and momentum relaxation of electrons in bulk and 2D GaN

    NASA Astrophysics Data System (ADS)

    Zanato, D.; Balkan, N.; Hill, G.; Schaff, W. J.

    2004-10-01

    We present our experimental and theoretical studies regarding the energy and momentum relaxation of hot electrons in n-type bulk GaN and AlGaN/GaN HEMT structures. We determine the non-equilibrium temperatures and the energy relaxation rates in the steady state using the mobility mapping technique together with the power balance conditions as described by us elsewhere [N. Balkan, M.C. Arikan, S. Gokden, V. Tilak, B. Schaff, R.J. Shealy, J. Phys.: Condens. Matter 14 (2002) 3457]. We obtain the e-LO phonon scattering time of 8 fs and show that the power loss of electrons due to optical phonon emission agrees with the theoretical prediction. The drift velocity-field curves at high electric fields indicate that the drift velocity saturates at approximately 3×10 6 cm/s for the two-dimensional structure and 4×10 6 cm/s for the bulk material at 77 K. These values are much lower than those predicted by the existing theories. A critical analysis of the observations is given with a model taking into account of the non-drifting non-equilibrium phonon production.

  8. Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn 1–xCa xSe

    DOE PAGES

    Matthews, Bethany E.; Holder, Aaron M.; Schelhas, Laura T.; ...

    2017-07-21

    We grow and kinetically stabilize the isotropic rocksalt phase of SnSe thin films by alloying SnSe with CaSe. Thin polycrystalline films of the metastable heterostructural alloy Sn 1–xCa xSe are synthesized by pulsed laser deposition on amorphous SiO 2 over the entire composition range 0 < x < 1. We observe the theoretically-predicted, composition-driven change from a layered, orthorhombic structure to an isotropic, cubic structure near x = 0.18, in reasonable agreement with the theoretical value of x = 0.13 calculated from first principles. The optical band gap is highly non-linear in x and the trend agrees with theory predictions.more » Compared to the layered end-member SnSe, the isotropic alloy near the orthorhombic-to-rocksalt transition has a p-type electrical resistivity three orders of magnitude lower, and a thermoelectric power factor at least ten times larger. Furthermore manipulation of the structure of a functional material like SnSe via alloying may provide a new path to enhanced functionality, in this case, improved thermoelectric performance.« less

  9. Predictive ecotoxicity of MoA 1 of organic chemicals using in silico approaches.

    PubMed

    de Morais E Silva, Luana; Alves, Mateus Feitosa; Scotti, Luciana; Lopes, Wilton Silva; Scotti, Marcus Tullius

    2018-05-30

    Persistent organic products are compounds used for various purposes, such as personal care products, surfactants, colorants, industrial additives, food, pesticides and pharmaceuticals. These substances are constantly introduced into the environment and many of these pollutants are difficult to degrade. Toxic compounds classified as MoA 1 (Mode of Action 1) are low toxicity compounds that comprise nonreactive chemicals. In silico methods such as Quantitative Structure-Activity Relationships (QSARs) have been used to develop important models for prediction in several areas of science, as well as aquatic toxicity studies. The aim of the present study was to build a QSAR model-based set of theoretical Volsurf molecular descriptors using the fish acute toxicity values of compounds defined as MoA 1 to identify the molecular properties related to this mechanism. The selected Partial Least Squares (PLS) results based on the values of cross-validation coefficients of determination (Q cv 2 ) show the following values: Q cv 2 = 0.793, coefficient of determination (R 2 ) = 0.823, explained variance in external prediction (Q ext 2 ) = 0.87. From the selected descriptors, not only the hydrophobicity is related to the toxicity as already mentioned in previously published studies but other physicochemical properties combined contribute to the activity of these compounds. The symmetric distribution of the hydrophobic moieties in the structure of the compounds as well as the shape, as branched chains, are important features that are related to the toxicity. This information from the model can be useful in predicting so as to minimize the toxicity of organic compounds. Copyright © 2018. Published by Elsevier Inc.

  10. A collaborative environment for developing and validating predictive tools for protein biophysical characteristics

    NASA Astrophysics Data System (ADS)

    Johnston, Michael A.; Farrell, Damien; Nielsen, Jens Erik

    2012-04-01

    The exchange of information between experimentalists and theoreticians is crucial to improving the predictive ability of theoretical methods and hence our understanding of the related biology. However many barriers exist which prevent the flow of information between the two disciplines. Enabling effective collaboration requires that experimentalists can easily apply computational tools to their data, share their data with theoreticians, and that both the experimental data and computational results are accessible to the wider community. We present a prototype collaborative environment for developing and validating predictive tools for protein biophysical characteristics. The environment is built on two central components; a new python-based integration module which allows theoreticians to provide and manage remote access to their programs; and PEATDB, a program for storing and sharing experimental data from protein biophysical characterisation studies. We demonstrate our approach by integrating PEATSA, a web-based service for predicting changes in protein biophysical characteristics, into PEATDB. Furthermore, we illustrate how the resulting environment aids method development using the Potapov dataset of experimentally measured ΔΔGfold values, previously employed to validate and train protein stability prediction algorithms.

  11. Operating characteristics of depression and anxiety disorder phenotype dimensions and trait neuroticism: a theoretical examination of the fear and distress disorders from the Netherlands study of depression and anxiety.

    PubMed

    Tully, Phillip J; Wardenaar, Klaas J; Penninx, Brenda W J H

    2015-03-15

    The receiver operating characteristics (ROC) of anhedonic depression and anxious arousal to detect the distress- (major depression, dysthymia, generalized anxiety disorder) and fear-disorder clusters (i.e. panic disorder, agoraphobia, social phobia) have not been reported in a large sample. A sample of 2981 persons underwent structured psychiatric interview; n=652 were without lifetime depression and anxiety disorder history. Participants also completed a neuroticism scale (Revised NEO Five Factor Inventory [NEO-FFI]), and the 30-item short adaptation of the Mood and Anxiety Symptoms Questionnaire (MASQ-D30) measuring anhedonic depression, anxious arousal and general distress. Maximal sensitivity and specificity was determined by the Youden Index and the area-under-the-curve (AUC) in ROC analysis. A total of 2624 completed all measures (age M=42.4 years±13.1, 1760 females [67.1%]), including 1060 (40.4%) persons who met criteria for a distress-disorder, and 973 (37.1%) who met criteria for a fear-disorder. The general distress dimension provided the highest ROC values in the detection of the distress-disorders (AUC=.814, sensitivity=71.95%, specificity=76.34%, positive predictive value=67.33, negative predictive value=80.07). None of the measures provided suitable operating characteristics in the detection of the fear-disorders with specificity values <75%. Over sampling of depression and anxiety disorders may lead to inflated positive- and negative predictive values. The MASQ-D30 general distress dimension showed clinically suitable operating characteristics in the detection of distress-disorders. Neither neuroticism nor the MASQ-D30 dimensions provided suitable operating characteristics in the detection of the fear-disorders. Copyright © 2014 Elsevier B.V. All rights reserved.

  12. The pKa Cooperative: A Collaborative Effort to Advance Structure-Based Calculations of pKa values and Electrostatic Effects in Proteins

    PubMed Central

    Nielsen, Jens E.; Gunner, M. R.; Bertrand García-Moreno, E.

    2012-01-01

    The pKa Cooperative http://www.pkacoop.org was organized to advance development of accurate and useful computational methods for structure-based calculation of pKa values and electrostatic energy in proteins. The Cooperative brings together laboratories with expertise and interest in theoretical, computational and experimental studies of protein electrostatics. To improve structure-based energy calculations it is necessary to better understand the physical character and molecular determinants of electrostatic effects. The Cooperative thus intends to foment experimental research into fundamental aspects of proteins that depend on electrostatic interactions. It will maintain a depository for experimental data useful for critical assessment of methods for structure-based electrostatics calculations. To help guide the development of computational methods the Cooperative will organize blind prediction exercises. As a first step, computational laboratories were invited to reproduce an unpublished set of experimental pKa values of acidic and basic residues introduced in the interior of staphylococcal nuclease by site-directed mutagenesis. The pKa values of these groups are unique and challenging to simulate owing to the large magnitude of their shifts relative to normal pKa values in water. Many computational methods were tested in this 1st Blind Prediction Challenge and critical assessment exercise. A workshop was organized in the Telluride Science Research Center to assess objectively the performance of many computational methods tested on this one extensive dataset. This volume of PROTEINS: Structure, Function, and Bioinformatics introduces the pKa Cooperative, presents reports submitted by participants in the blind prediction challenge, and highlights some of the problems in structure-based calculations identified during this exercise. PMID:22002877

  13. Europium s-process Signature at Close-to-solar Metallicity in Stardust SiC Grains from Asymptotic Giant Branch Stars

    NASA Astrophysics Data System (ADS)

    Ávila, Janaína N.; Ireland, Trevor R.; Lugaro, Maria; Gyngard, Frank; Zinner, Ernst; Cristallo, Sergio; Holden, Peter; Rauscher, Thomas

    2013-05-01

    Individual mainstream stardust silicon carbide (SiC) grains and a SiC-enriched bulk sample from the Murchison carbonaceous meteorite have been analyzed by the Sensitive High Resolution Ion Microprobe-Reverse Geometry for Eu isotopes. The mainstream grains are believed to have condensed in the outflows of ~1.5-3 M ⊙ carbon-rich asymptotic giant branch (AGB) stars with close-to-solar metallicity. The 151Eu fractions [fr(151Eu) = 151Eu/(151Eu+153Eu)] derived from our measurements are compared with previous astronomical observations of carbon-enhanced metal-poor stars enriched in elements made by slow neutron captures (the s-process). Despite the difference in metallicity between the parent stars of the grains and the metal-poor stars, the fr(151Eu) values derived from our measurements agree well with fr(151Eu) values derived from astronomical observations. We have also compared the SiC data with theoretical predictions of the evolution of Eu isotopic ratios in the envelope of AGB stars. Because of the low Eu abundances in the SiC grains, the fr(151Eu) values derived from our measurements show large uncertainties, in most cases being larger than the difference between solar and predicted fr(151Eu) values. The SiC aggregate yields a fr(151Eu) value within the range observed in the single grains and provides a more precise result (fr(151Eu) = 0.54 ± 0.03, 95% conf.), but is approximately 12% higher than current s-process predictions. The AGB models can match the SiC data if we use an improved formalism to evaluate the contribution of excited nuclear states in the calculation of the 151Sm(n, γ) stellar reaction rate.

  14. Forecasting of the selected features of Poaceae (R. Br.) Barnh., Artemisia L. and Ambrosia L. pollen season in Szczecin, north-western Poland, using Gumbel's distribution.

    PubMed

    Puc, Małgorzata; Wolski, Tomasz

    2013-01-01

    The allergenic pollen content of the atmosphere varies according to climate, biogeography and vegetation. Minimisation of the pollen allergy symptoms is related to the possibility of avoidance of large doses of the allergen. Measurements performed in Szczecin over a period of 13 years (2000-2012 inclusive) permitted prediction of theoretical maximum concentrations of pollen grains and their probability for the pollen season of Poaceae, Artemisia and Ambrosia. Moreover, the probabilities were determined of a given date as the beginning of the pollen season, the date of the maximum pollen count, Seasonal Pollen Index value and the number of days with pollen count above threshold values. Aerobiological monitoring was conducted using a Hirst volumetric trap (Lanzoni VPPS). Linear trend with determination coefficient (R(2)) was calculated. Model for long-term forecasting was performed by the method based on Gumbel's distribution. A statistically significant negative correlation was determined between the duration of pollen season of Poaceae and Artemisia and the Seasonal Pollen Index value. Seasonal, total pollen counts of Artemisia and Ambrosia showed a strong and statistically significant decreasing tendency. On the basis of Gumbel's distribution, a model was proposed for Szczecin, allowing prediction of the probabilities of the maximum pollen count values that can appear once in e.g. 5, 10 or 100 years. Short pollen seasons are characterised by a higher intensity of pollination than long ones. Prediction of the maximum pollen count values, dates of the pollen season beginning, and the number of days with pollen count above the threshold, on the basis of Gumbel's distribution, is expected to lead to improvement in the prophylaxis and therapy of persons allergic to pollen.

  15. a Theoretical and Experimental Investigation of 1/F Noise in the Alpha Decay Rates of AMERICIUM-241.

    NASA Astrophysics Data System (ADS)

    Pepper, Gary T.

    New experimental methods and data analysis techniques were used to investigate the hypothesis of the existence of 1/f noise in a alpha particle emission rates for ^{241}Am. Experimental estimates of the flicker floor were found to be almost two orders of magnitude less than Handel's theoretical prediction and previous measurements. The existence of a flicker floor for ^{57}Co decay, a process for which no charged particles are emitted, indicate that instrumental instability is likely responsible for the values of the flicker floor obtained. The experimental results and the theoretical arguments presented indicate that a re-examination of Handel's theory of 1/f noise is appropriate. Methods of numerical simulation of noise processes with a 1/f^{rm n} power spectral density were developed. These were used to investigate various statistical aspects of 1/f ^{rm n} noise. The probability density function for the Allan variance was investigated in order to establish confidence limits for the observations made. The effect of using grouped (correlated) data, for evaluating the Allan variance, was also investigated.

  16. Enhanced charge efficiency and reduced energy use in capacitive deionization by increasing the discharge voltage.

    PubMed

    Kim, T; Dykstra, J E; Porada, S; van der Wal, A; Yoon, J; Biesheuvel, P M

    2015-05-15

    Capacitive deionization (CDI) is an electrochemical method for water desalination using porous carbon electrodes. A key parameter in CDI is the charge efficiency, Λ, which is the ratio of salt adsorption over charge in a CDI-cycle. Values for Λ in CDI are typically around 0.5-0.8, significantly less than the theoretical maximum of unity, due to the fact that not only counterions are adsorbed into the pores of the carbon electrodes, but at the same time coions are released. To enhance Λ, ion-exchange membranes (IEMs) can be implemented. With membranes, Λ can be close to unity because the membranes only allow passage for the counterions. Enhancing the value of Λ is advantageous as this implies a lower electrical current and (at a fixed charging voltage) a reduced energy use. We demonstrate how, without the need to include IEMs, the charge efficiency can be increased to values close to the theoretical maximum of unity, by increasing the cell voltage during discharge, with only a small loss of salt adsorption capacity per cycle. In separate constant-current CDI experiments, where after some time the effluent salt concentration reaches a stable value, this value is reached earlier with increased discharge voltage. We compare the experimental results with predictions of porous electrode theory which includes an equilibrium Donnan electrical double layer model for salt adsorption in carbon micropores. Our results highlight the potential of modified operational schemes in CDI to increase charge efficiency and reduce energy use of water desalination. Copyright © 2014 Elsevier Inc. All rights reserved.

  17. Investigating the relationship between predictability and imbalance in minimisation: a simulation study

    PubMed Central

    2013-01-01

    Background The use of restricted randomisation methods such as minimisation is increasing. This paper investigates under what conditions it is preferable to use restricted randomisation in order to achieve balance between treatment groups at baseline with regard to important prognostic factors and whether trialists should be concerned that minimisation may be considered deterministic. Methods Using minimisation as the randomisation algorithm, treatment allocation was simulated for hypothetical patients entering a theoretical study having values for prognostic factors randomly assigned with a stipulated probability. The number of times the allocation could have been determined with certainty and the imbalances which might occur following randomisation using minimisation were examined. Results Overall treatment balance is relatively unaffected by reducing the probability of allocation to optimal treatment group (P) but within-variable balance can be affected by any P <1. This effect is magnified by increased numbers of prognostic variables, the number of categories within them and the prevalence of these categories within the study population. Conclusions In general, for smaller trials, probability of treatment allocation to the treatment group with fewer numbers requires a larger value P to keep treatment and variable groups balanced. For larger trials probability of allocation values from P = 0.5 to P = 0.8 can be used while still maintaining balance. For one prognostic variable there is no significant benefit in terms of predictability in reducing the value of P. However, for more than one prognostic variable, significant reduction in levels of predictability can be achieved with the appropriate choice of P for the given trial design. PMID:23537389

  18. Investigating the relationship between predictability and imbalance in minimisation: a simulation study.

    PubMed

    McPherson, Gladys C; Campbell, Marion K; Elbourne, Diana R

    2013-03-27

    The use of restricted randomisation methods such as minimisation is increasing. This paper investigates under what conditions it is preferable to use restricted randomisation in order to achieve balance between treatment groups at baseline with regard to important prognostic factors and whether trialists should be concerned that minimisation may be considered deterministic. Using minimisation as the randomisation algorithm, treatment allocation was simulated for hypothetical patients entering a theoretical study having values for prognostic factors randomly assigned with a stipulated probability. The number of times the allocation could have been determined with certainty and the imbalances which might occur following randomisation using minimisation were examined. Overall treatment balance is relatively unaffected by reducing the probability of allocation to optimal treatment group (P) but within-variable balance can be affected by any P <1. This effect is magnified by increased numbers of prognostic variables, the number of categories within them and the prevalence of these categories within the study population. In general, for smaller trials, probability of treatment allocation to the treatment group with fewer numbers requires a larger value P to keep treatment and variable groups balanced. For larger trials probability of allocation values from P = 0.5 to P = 0.8 can be used while still maintaining balance. For one prognostic variable there is no significant benefit in terms of predictability in reducing the value of P. However, for more than one prognostic variable, significant reduction in levels of predictability can be achieved with the appropriate choice of P for the given trial design.

  19. Rapid Method Development in Hydrophilic Interaction Liquid Chromatography for Pharmaceutical Analysis Using a Combination of Quantitative Structure-Retention Relationships and Design of Experiments.

    PubMed

    Taraji, Maryam; Haddad, Paul R; Amos, Ruth I J; Talebi, Mohammad; Szucs, Roman; Dolan, John W; Pohl, Chris A

    2017-02-07

    A design-of-experiment (DoE) model was developed, able to describe the retention times of a mixture of pharmaceutical compounds in hydrophilic interaction liquid chromatography (HILIC) under all possible combinations of acetonitrile content, salt concentration, and mobile-phase pH with R 2 > 0.95. Further, a quantitative structure-retention relationship (QSRR) model was developed to predict retention times for new analytes, based only on their chemical structures, with a root-mean-square error of prediction (RMSEP) as low as 0.81%. A compound classification based on the concept of similarity was applied prior to QSRR modeling. Finally, we utilized a combined QSRR-DoE approach to propose an optimal design space in a quality-by-design (QbD) workflow to facilitate the HILIC method development. The mathematical QSRR-DoE model was shown to be highly predictive when applied to an independent test set of unseen compounds in unseen conditions with a RMSEP value of 5.83%. The QSRR-DoE computed retention time of pharmaceutical test analytes and subsequently calculated separation selectivity was used to optimize the chromatographic conditions for efficient separation of targets. A Monte Carlo simulation was performed to evaluate the risk of uncertainty in the model's prediction, and to define the design space where the desired quality criterion was met. Experimental realization of peak selectivity between targets under the selected optimal working conditions confirmed the theoretical predictions. These results demonstrate how discovery of optimal conditions for the separation of new analytes can be accelerated by the use of appropriate theoretical tools.

  20. Issue-Relevant Values and Opinions About Gay Rights: Beyond Equality and Morality.

    PubMed

    Rhodebeck, Laurie

    2018-01-01

    Although many studies have examined the role of values in shaping public opinion, the number of values that inform this research is limited. This article employs the concept of issue-relevant values as a means to explore the broader range of values associated with policy issues. After discussing the concept in general terms, the article explores issue-relevant values pertinent to public opinion about gay rights. Using the policy examples of employment nondiscrimination and same-sex couple adoption, the present study identifies, measures, and assesses several values that add to the very short list previously used to explain public opinion about gay rights issues. Content from interest-group Web sites and news media coverage of the two issues aided in identifying the values. Data from an original Internet survey yield valid measures of the values. Multivariate analyses indicate that the values behave in predictable ways: they are strongly influenced by partisanship, and they strongly affect opinions about the two issues. The performance of the values is consistent with findings from previous research on the partisan basis of values and the value-based nature of opinions. The article concludes with suggestions for further empirical and theoretical work that could apply and extend the concept of issue-relevant values.

  1. Universal Faraday Rotation in HgTe Wells with Critical Thickness

    NASA Astrophysics Data System (ADS)

    Shuvaev, A.; Dziom, V.; Kvon, Z. D.; Mikhailov, N. N.; Pimenov, A.

    2016-09-01

    The universal value of the Faraday rotation angle close to the fine structure constant (α ≈1 /137 ) is experimentally observed in thin HgTe quantum wells with a thickness on the border between trivial insulating and the topologically nontrivial Dirac phases. The quantized value of the Faraday angle remains robust in the broad range of magnetic fields and gate voltages. Dynamic Hall conductivity of the holelike carriers extracted from the analysis of the transmission data shows a theoretically predicted universal value of σx y=e2/h , which is consistent with the doubly degenerate Dirac state. On shifting the Fermi level by the gate voltage, the effective sign of the charge carriers changes from positive (holes) to negative (electrons). The electronlike part of the dynamic response does not show quantum plateaus and is well described within the classical Drude model.

  2. Recommendations from Friends Anytime and Anywhere: Toward a Model of Contextual Offer and Consumption Values

    PubMed Central

    Shen, Xiao-Liang; Wang, Nan

    2013-01-01

    Abstract The ubiquity and portability of mobile devices provide additional opportunities for information retrieval. People can easily access mobile applications anytime and anywhere when they need to acquire specific context-aware recommendations (contextual offer) from their friends. This study, thus, represents an initial attempt to understand users' acceptance of a mobile-based social reviews platform, where recommendations from friends can be obtained with mobile devices. Based on the consumption value theory, a theoretical model is proposed and empirically examined using survey data from 218 mobile users. The findings demonstrate that contextual offers based on users' profiles, access time, and geographic positions significantly predict their value perceptions (utilitarian, hedonic, and social), which, in turn, affect their intention to use a mobile social reviews platform. This study is also believed to provide some useful insights to both research and practice. PMID:23530548

  3. A dynamic Monte Carlo model for predicting radiant exposure distribution in dental composites: model development and verifications

    NASA Astrophysics Data System (ADS)

    Chen, Yin-Chu; Ferracane, Jack L.; Prahl, Scott A.

    2005-03-01

    Photo-cured dental composites are widely used in dental practices to restore teeth due to the esthetic appearance of the composites and the ability to cure in situ. However, their complex optical characteristics make it difficult to understand the light transport within the composites and to predict the depth of cure. Our previous work showed that the absorption and scattering coefficients of the composite changed after the composite was cured. The static Monte Carlo simulation showed that the penetration of radiant exposures differed significantly for cured and uncured optical properties. This means that a dynamic model is required for accurate prediction of radiant exposure in the composites. The purpose of this study was to develop and verify a dynamic Monte Carlo (DMC) model simulating light propagation in dental composites that have dynamic optical properties while photons are absorbed. The composite was divided into many small cubes, each of which had its own scattering and absorption coefficients. As light passed through the composite, the light was scattered and absorbed. The amount of light absorbed in each cube was calculated using Beer's Law and was used to determine the next optical properties in that cube. Finally, the predicted total reflectance and transmittance as well as the optical property during curing were verified numerically and experimentally. Our results showed that the model predicted values agreed with the theoretical values within 1% difference. The DMC model results are comparable with experimental results within 5% differences.

  4. Theoretical accuracy in cosmological growth estimation

    NASA Astrophysics Data System (ADS)

    Bose, Benjamin; Koyama, Kazuya; Hellwing, Wojciech A.; Zhao, Gong-Bo; Winther, Hans A.

    2017-07-01

    We elucidate the importance of the consistent treatment of gravity-model specific nonlinearities when estimating the growth of cosmological structures from redshift space distortions (RSD). Within the context of standard perturbation theory (SPT), we compare the predictions of two theoretical templates with redshift space data from COLA (comoving Lagrangian acceleration) simulations in the normal branch of DGP gravity (nDGP) and general relativity (GR). Using COLA for these comparisons is validated using a suite of full N-body simulations for the same theories. The two theoretical templates correspond to the standard general relativistic perturbation equations and those same equations modeled within nDGP. Gravitational clustering nonlinear effects are accounted for by modeling the power spectrum up to one-loop order and redshift space clustering anisotropy is modeled using the Taruya, Nishimichi and Saito (TNS) RSD model. Using this approach, we attempt to recover the simulation's fiducial logarithmic growth parameter f . By assigning the simulation data with errors representing an idealized survey with a volume of 10 Gpc3/h3 , we find the GR template is unable to recover fiducial f to within 1 σ at z =1 when we match the data up to kmax=0.195 h /Mpc . On the other hand, the DGP template recovers the fiducial value within 1 σ . Further, we conduct the same analysis for sets of mock data generated for generalized models of modified gravity using SPT, where again we analyze the GR template's ability to recover the fiducial value. We find that for models with enhanced gravitational nonlinearity, the theoretical bias of the GR template becomes significant for stage IV surveys. Thus, we show that for the future large data volume galaxy surveys, the self-consistent modeling of non-GR gravity scenarios will be crucial in constraining theory parameters.

  5. Electron spin resonance investigations of /sup 11/B/sup 12/C, /sup 11/B/sup 13/C, and /sup 10/B/sup 12/C in neon, argon, and krypton matrices at 4 K: Comparison with theoretical results

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

    Knight L.B. Jr.; Cobranchi, S.T.; Petty, J.T.

    1989-01-15

    The first spectroscopic study of the diatomic radical BC is reported which confirms previous theoretical predictions of a /sup 4/summation/sup -/ electronic ground state. The nuclear hyperfine interactions (A tensors) obtained for /sup 11/B, /sup 10/B, and /sup 13/C from the electron spin resonance (ESR) measurements are compared with extensive ab initio CI calculations. The BC molecule is one of the first examples of a small high spin radical for such an in-depth experimental--theoretical comparison. The electronic structure of BC obtained from an analysis of the nuclear hyperfine interaction (hfi) is compared to that obtained from a Mulliken-type population analysismore » conducted on a CI wave function which yields A/sub iso/ and A/sub dip/ results in good agreement with the observed values. The BC radical was generated by the laser vaporization of a boron--carbon mixture and trapped in neon, argon, and krypton matrices at 4 K for a complete ESR characterization. The magnetic parameters (MHz) obtained for /sup 11/B/sup 13/C in solid neon are: g/sub parallel/ = 2.0015(3); g/sub perpendicular/ = 2.0020(3); D(zfs) = 1701(2); /sup 11/B: chemically bondA/sub parallel/chemically bond = 100(1); chemically bondA/sub perpendicular/chemically bond = 79(1); /sup 13/C: chemically bondA/sub parallel/chemically bond = 5(2) and chemically bondA/sub perpendicular/chemically bond = 15(1). Based on comparison with the theoretical results, the most likely choice of signs is that all A values are positive.« less

  6. The new g-2 experiment at Fermilab

    NASA Astrophysics Data System (ADS)

    Anastasi, A.

    2017-04-01

    There is a long standing discrepancy between the Standard Model prediction for the muon g-2 and the value measured by the Brookhaven E821 Experiment. At present the discrepancy stands at about three standard deviations, with an uncertainty dominated by the theoretical error. Two new proposals - at Fermilab and J-PARC - plan to improve the experimental uncertainty by a factor of 4, and it is expected that there will be a significant reduction in the uncertainty of the Standard Model prediction. I will review the status of the planned experiment at Fermilab, E989, which will analyse 21 times more muons than the BNL experiment and discuss how the systematic uncertainty will be reduced by a factor of 3 such that a precision of 0.14 ppm can be achieved.

  7. Theoretical prediction of the ionization energies of the C4H7 radicals: 1-methylallyl, 2-methylallyl, cyclopropylmethyl, and cyclobutyl radicals.

    PubMed

    Lau, Kai-Chung; Zheng, Wenxu; Wong, Ning-Bew; Li, Wai-Kee

    2007-10-21

    The ionization energies (IEs) for the 1-methylallyl, 2-methylallyl, cyclopropylmethyl, and cyclobutyl radicals have been calculated by the wave function based ab initio CCSD(T)/CBS approach, which involves the approximation to the complete basis set (CBS) limit at the coupled cluster level with single and double excitations plus quasiperturbative triple excitation [CCSD(T)]. The zero-point vibrational energy correction, the core-valence electronic correction, and the scalar relativistic effect correction are included in these calculations. The present CCSD(T)/CBS results are then compared with the IEs determined in the photoelectron experiment by Schultz et al. [J. Am. Chem. Soc. 106, 7336 (1984)] The predicted IE value (7.881 eV) of 2-methylallyl radical is found to compare very favorably with the experimental value of 7.90+/-0.02 eV. Two ionization transitions for cis-1-methylallyl and trans-1-methylallyl radicals have been considered here. The comparison between the predicted IE values and the previous measurements shows that the photoelectron peak observed by Schultz et al. likely corresponds to the adiabatic ionization transition for the trans-1-methylallyl radical to form trans-1-methylallyl cation. Although a precise IE value for the cyclopropylmethyl radical has not been directly determined, the experimental value deduced indirectly using other known energetic data is found to be in good accord with the present CCSD(T)/CBS prediction. We expect that the Franck-Condon factor for ionization transition of c-C4H7-->bicyclobutonium is much less favorable than that for ionization transition of c-C4H7-->planar-C4H7+, and the observed IE in the previous photoelectron experiment is likely due to the ionization transition for c-C4H7-->planar-C4H7+. Based on our CCSD(T)/CBS prediction, the ionization transition of c-C4H7-->bicyclobutonium with an IE value around 6.92 eV should be taken as the adiabatic ionization transition for the cyclobutyl radical. The present study provides support for the conclusion that the CCSD(T)/CBS approach with high-level energetic corrections can be used to provide reliable IE predictions for C4 hydrocarbon radicals with an uncertainty of +/-22 meV. The CCSD(T)/CBS predictions to the heats of formation for the aforementioned radicals and cations are also presented.

  8. Stochastic dynamics of penetrable rods in one dimension: occupied volume and spatial order.

    PubMed

    Craven, Galen T; Popov, Alexander V; Hernandez, Rigoberto

    2013-06-28

    The occupied volume of a penetrable hard rod (HR) system in one dimension is probed through the use of molecular dynamics simulations. In these dynamical simulations, collisions between penetrable rods are governed by a stochastic penetration algorithm (SPA), which allows for rods to either interpenetrate with a probability δ, or collide elastically otherwise. The limiting values of this parameter, δ = 0 and δ = 1, correspond to the HR and the ideal limits, respectively. At intermediate values, 0 < δ < 1, mixing of mutually exclusive and independent events is observed, making prediction of the occupied volume nontrivial. At high hard core volume fractions φ0, the occupied volume expression derived by Rikvold and Stell [J. Chem. Phys. 82, 1014 (1985)] for permeable systems does not accurately predict the occupied volume measured from the SPA simulations. Multi-body effects contribute significantly to the pair correlation function g2(r) and the simplification by Rikvold and Stell that g2(r) = δ in the penetrative region is observed to be inaccurate for the SPA model. We find that an integral over the penetrative region of g2(r) is the principal quantity that describes the particle overlap ratios corresponding to the observed penetration probabilities. Analytic formulas are developed to predict the occupied volume of mixed systems and agreement is observed between these theoretical predictions and the results measured from simulation.

  9. First principles study of hydrogen bond symmetrization in δ-AlOOH

    NASA Astrophysics Data System (ADS)

    Pillai, Sharad Babu; Jha, Prafulla K.; Padmalal, Akash; Maurya, D. M.; Chamyal, L. S.

    2018-03-01

    The high pressure behaviour of the hydrous mineral δ-AlOOH has been investigated by many experimental and theoretical studies, but the discrepancy in predicting the value of hydrogen symmetrization pressure was not resolved. Here, we investigated the high pressure behaviour of δ-AlOOH using first principles calculations and found that with proper optimization using pressure routine control, local density approximation (LDA) predicts the hydrogen symmetrization pressure as 15 GPa which is in good agreement with the experimentally predicted value which resolves the existing discrepancy and hence proving the validity of LDA in predicting the hydrogen symmetrization pressure. We further studied the compressibility behaviour of δ-AlOOH at low pressures and confirmed the P21nm to Pnnm transition of δ-AlOOH shown by the experimental work [Kuribayashi et al., Phys. Chem. Miner. 41, 303-312 (2014)]. We have also analysed the dependence of elastic constants, elastic moduli, sound velocities, and Raman spectrum of δ-AlOOH with pressure and found that a subtle change in the position of the hydrogen atom at hydrogen symmetrization pressure results into drastic changes in elastic and vibrational properties. Further, this study has been used to discuss the seismic anomalies observed in the upper mantle beneath the Deccan Volcanic Province in India and the Java subduction zone in the eastern flank of the Indian Ocean.

  10. Predicting gaseous reaction rates of short chain chlorinated paraffins with ·OH: overcoming the difficulty in experimental determination.

    PubMed

    Li, Chao; Xie, Hong-Bin; Chen, Jingwen; Yang, Xianhai; Zhang, Yifei; Qiao, Xianliang

    2014-12-02

    Short chain chlorinated paraffins (SCCPs) are under evaluation for inclusion in the Stockholm Convention on persistent organic pollutants. However, information on their reaction rate constants with gaseous ·OH (kOH) is unavailable, limiting the evaluation of their persistence in the atmosphere. Experimental determination of kOH is confined by the unavailability of authentic chemical standards for some SCCP congeners. In this study, we evaluated and selected density functional theory (DFT) methods to predict kOH of SCCPs, by comparing the experimental kOH values of six polychlorinated alkanes (PCAs) with those calculated by the different theoretical methods. We found that the M06-2X/6-311+G(3df,2pd)//B3LYP/6-311 +G(d,p) method is time-effective and can be used to predict kOH of PCAs. Moreover, based on the calculated kOH of nine SCCPs and available experimental kOH values of 22 PCAs with low carbon chain, a quantitative structure-activity relationship (QSAR) model was developed. The molecular structural characteristics determining the ·OH reaction rate were discussed. logkOH was found to negatively correlate with the percentage of chlorine substitutions (Cl%). The DFT calculation method and the QSAR model are important alternatives to the conventional experimental determination of kOH for SCCPs, and are prospective in predicting their persistence in the atmosphere.

  11. Leak-off mechanism and pressure prediction for shallow sediments in deepwater drilling

    NASA Astrophysics Data System (ADS)

    Tan, Qiang; Deng, Jingen; Sun, Jin; Liu, Wei; Yu, Baohua

    2018-02-01

    Deepwater sediments are prone to loss circulation in drilling due to a low overburden gradient. How to predict the magnitude of leak-off pressure more accurately is an important issue in the protection of drilling safety and the reduction of drilling cost in deep water. Starting from the mechanical properties of a shallow formation and based on the basic theory of rock-soil mechanics, the stress distribution around a borehole was analyzed. It was found that the rock or soil on a borehole is in the plastic yield state before the effective tensile stress is generated, and the effective tangential and vertical stresses increase as the drilling fluid density increases; thus, tensile failure will not occur on the borehole wall. Based on the results of stress calculation, two mechanisms and leak-off pressure prediction models for shallow sediments in deepwater drilling were put forward, and the calculated values of these models were compared with the measured value of shallow leak-off pressure in actual drilling. The results show that the MHPS (minimum horizontal principle stress) model and the FIF (fracturing in formation) model can predict the lower and upper limits of leak-off pressure. The PLC (permeable lost circulation) model can comprehensively analyze the factors influencing permeable leakage and provide a theoretical basis for leak-off prevention and plugging in deepwater drilling.

  12. Mechanisms governing the visco-elastic responses of living cells assessed by foam and tensegrity models.

    PubMed

    Cañadas, P; Laurent, V M; Chabrand, P; Isabey, D; Wendling-Mansuy, S

    2003-11-01

    The visco-elastic properties of living cells, measured to date by various authors, vary considerably, depending on the experimental methods and/or on the theoretical models used. In the present study, two mechanisms thought to be involved in cellular visco-elastic responses were analysed, based on the idea that the cytoskeleton plays a fundamental role in cellular mechanical responses. For this purpose, the predictions of an open unit-cell model and a 30-element visco-elastic tensegrity model were tested, taking into consideration similar properties of the constitutive F-actin. The quantitative predictions of the time constant and viscosity modulus obtained by both models were compared with previously published experimental data obtained from living cells. The small viscosity modulus values (10(0)-10(3) Pa x s) predicted by the tensegrity model may reflect the combined contributions of the spatially rearranged constitutive filaments and the internal tension to the overall cytoskeleton response to external loading. In contrast, the high viscosity modulus values (10(3)-10(5) Pa x s) predicted by the unit-cell model may rather reflect the mechanical response of the cytoskeleton to the bending of the constitutive filaments and/or to the deformation of internal components. The present results suggest the existence of a close link between the overall visco-elastic response of micromanipulated cells and the underlying architecture.

  13. Magneto-optical spectra and electron structure of Nd0.5Gd0.5Fe3(BO3)4 single crystal

    NASA Astrophysics Data System (ADS)

    Malakhovskii, A. V.; Gnatchenko, S. L.; Kachur, I. S.; Piryatinskaya, V. G.; Sukhachev, A. L.; Temerov, V. L.

    2016-03-01

    Polarized absorption spectra and magnetic circular dichroism (MCD) spectra of Nd0.5Gd0.5Fe3(BO3)4 single crystal were measured in the range of 10000-21000 cm-1 and at temperatures 2-300 K. On the basis of these data, in the paramagnetic state of the crystal, the 4f states of the Nd3+ ion were identified in terms of the irreducible representations and in terms of | J , ±MJ 〉 wave functions of the free atom. The changes of the Landé factor during f-f transitions were found theoretically in the | J , ±MJ 〉 wave functions approximation and were determined experimentally with the help of the measured MCD spectra. In the majority of cases the experimentally found values are close to the theoretically predicted ones.

  14. Ground and excited state dipole moments of some flavones using solvatochromic methods: An experimental and theoretical study

    NASA Astrophysics Data System (ADS)

    Kumar, Sanjay; Kapoor, Vinita; Bansal, Ritu; Tandon, H. C.

    2018-03-01

    The absorption and fluorescence characteristics of biologically active flavone derivatives 6-Hydroxy-7,3‧,4‧,5‧-tetramethoxyflavone (6HTMF) and 7-Hydroxy-6,3‧,4‧,5‧-tetramethoxyflavone (7HTMF) are studied at room temperature (298 K) in solvents of different polarities. Excited state dipole moments of these compounds have been determined using the solvatochromic shift method based on the microscopic solvent polarity parameter ETN . Dipole moments in excited state were found to be higher than those in the ground state in both the molecules. A reasonable agreement has been observed between experimental and theoretically calculated dipole moments (using AM1 method). Slightly large value of ground and excited state dipole moments of 7HTMF than 6HTMF are in conformity with predicted electrostatic potential maps. Our results would be helpful in understanding use of these compounds as tunable dye lasers, optical brighteners and biosensors.

  15. Optical phase-locked loop (OPLL) for free-space laser communications with heterodyne detection

    NASA Technical Reports Server (NTRS)

    Win, Moe Z.; Chen, Chien-Chung; Scholtz, Robert A.

    1991-01-01

    Several advantages of coherent free-space optical communications are outlined. Theoretical analysis is formulated for an OPLL disturbed by shot noise, modulation noise, and frequency noise consisting of a white component, a 1/f component, and a 1/f-squared component. Each of the noise components is characterized by its associated power spectral density. It is shown that the effect of modulation depends only on the ratio of loop bandwidth and data rate, and is negligible for an OPLL with loop bandwidth smaller than one fourth the data rate. Total phase error variance as a function of loop bandwidth is displayed for several values of carrier signal to noise ratio. Optimal loop bandwidth is also calculated as a function of carrier signal to noise ratio. An OPLL experiment is performed, where it is shown that the measured phase error variance closely matches the theoretical predictions.

  16. Spatial Control of Photoacid Diffusion in Chemically Amplified Resist (CAR) via External Electric Field.

    PubMed

    Kim, Jinok; Yoo, Gwangwe; Park, Jin; Park, Jin-Hong

    2018-09-01

    We investigated the effect of an electric field-based post exposure bake (EF-PEB) process on photoacid diffusion and pattern formation. To investigate the control of photoacid diffusion experimentally, the EF-PEB processes was performed at various temperatures. Cross sectional images of various EF-PEB processed samples were obtained by scanning electron microscopy (SEM) after ion beam milling. In addition, we conducted a numerical analysis of photoacid distribution and diffusion with following Fick's second law and compared the experimental results with our theoretical model. The drift distance was theoretically predicted by multiplying drift velocity and EF-PEB time, and the experimental values were obtained by finding the difference in pattern depths of PEB/EFPEB samples. Finally, an EF-PEB temperature of 85 °C was confirmed as the optimum condition to maximize photoacid drift distance using the electric field.

  17. Radiation Pressure Cooling as a Quantum Dynamical Process

    NASA Astrophysics Data System (ADS)

    He, Bing; Yang, Liu; Lin, Qing; Xiao, Min

    2017-06-01

    One of the most fundamental problems in optomechanical cooling is how small the thermal phonon number of a mechanical oscillator can be achieved under the radiation pressure of a proper cavity field. Different from previous theoretical predictions, which were based on an optomechanical system's time-independent steady states, we treat such cooling as a dynamical process of driving the mechanical oscillator from its initial thermal state, due to its thermal equilibrium with the environment, to a stabilized quantum state of higher purity. We find that the stabilized thermal phonon number left in the end actually depends on how fast the cooling process could be. The cooling speed is decided by an effective optomechanical coupling intensity, which constitutes an essential parameter for cooling, in addition to the sideband resolution parameter that has been considered in other theoretical studies. The limiting thermal phonon number that any cooling process cannot surpass exhibits a discontinuous jump across a certain value of the parameter.

  18. Measurement of the first ionization potential of astatine by laser ionization spectroscopy

    PubMed Central

    Rothe, S.; Andreyev, A. N.; Antalic, S.; Borschevsky, A.; Capponi, L.; Cocolios, T. E.; De Witte, H.; Eliav, E.; Fedorov, D. V.; Fedosseev, V. N.; Fink, D. A.; Fritzsche, S.; Ghys, L.; Huyse, M.; Imai, N.; Kaldor, U.; Kudryavtsev, Yuri; Köster, U.; Lane, J. F. W.; Lassen, J.; Liberati, V.; Lynch, K. M.; Marsh, B. A.; Nishio, K.; Pauwels, D.; Pershina, V.; Popescu, L.; Procter, T. J.; Radulov, D.; Raeder, S.; Rajabali, M. M.; Rapisarda, E.; Rossel, R. E.; Sandhu, K.; Seliverstov, M. D.; Sjödin, A. M.; Van den Bergh, P.; Van Duppen, P.; Venhart, M.; Wakabayashi, Y.; Wendt, K. D. A.

    2013-01-01

    The radioactive element astatine exists only in trace amounts in nature. Its properties can therefore only be explored by study of the minute quantities of artificially produced isotopes or by performing theoretical calculations. One of the most important properties influencing the chemical behaviour is the energy required to remove one electron from the valence shell, referred to as the ionization potential. Here we use laser spectroscopy to probe the optical spectrum of astatine near the ionization threshold. The observed series of Rydberg states enabled the first determination of the ionization potential of the astatine atom, 9.31751(8) eV. New ab initio calculations are performed to support the experimental result. The measured value serves as a benchmark for quantum chemistry calculations of the properties of astatine as well as for the theoretical prediction of the ionization potential of superheavy element 117, the heaviest homologue of astatine. PMID:23673620

  19. Meteor showers associated with 2003EH1

    NASA Astrophysics Data System (ADS)

    Babadzhanov, P. B.; Williams, I. P.; Kokhirova, G. I.

    2008-06-01

    Using the Everhart RADAU19 numerical integration method, the orbital evolution of the near-Earth asteroid 2003EH1 is investigated. This asteroid belongs to the Amor group and is moving on a comet-like orbit. The integrations are performed over one cycle of variation of the perihelion argument ω. Over such a cycle, the orbit intersect that of the Earth at eight different values of ω. The orbital parameters are different at each of these intersections and so a meteoroid stream surrounding such an orbit can produce eight different meteor showers, one at each crossing. The geocentric radiants and velocities of the eight theoretical meteor showers associated with these crossing points are determined. Using published data, observed meteor showers are identified with each of the theoretically predicted showers. The character of the orbit and the existence of observed meteor showers associated with 2003EH1 confirm the supposition that this object is an extinct comet.

  20. Molecular structure, chemical reactivity, nonlinear optical activity and vibrational spectroscopic studies on 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one: A combined density functional theory and experimental approach

    NASA Astrophysics Data System (ADS)

    Pegu, David; Deb, Jyotirmoy; Saha, Sandip Kumar; Paul, Manoj Kumar; Sarkar, Utpal

    2018-05-01

    In this work, we have synthesized new coumarin Schiff base molecule, viz., 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one and characterized its structural, electronic and spectroscopic properties experimentally and theoretically. The theoretical analysis of UV-visible absorption spectra reflects a red shift in the absorption maximum in comparison to the experimental results. Most of the vibrational assignments of infrared and Raman spectra predicted using density functional theory approach match well with the experimental findings. Further, the chemical reactivity analysis confirms that solvent highly affects the reactivity of the studied compound. The large hyperpolarizability value of the compound concludes that the system exhibits significant nonlinear optical features and thus, points out their possibility in designing material with high nonlinear activity.

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