Transport gap engineering by contact geometry in graphene nanoribbons: Experimental and theoretical studies on artificial materials

NASA Astrophysics Data System (ADS)

Stegmann, Thomas; Franco-Villafañe, John A.; Kuhl, Ulrich; Mortessagne, Fabrice; Seligman, Thomas H.

2017-01-01

Electron transport in small graphene nanoribbons is studied by microwave emulation experiments and tight-binding calculations. In particular, it is investigated under which conditions a transport gap can be observed. Our experiments provide evidence that armchair ribbons of width 3 m +2 with integer m are metallic and otherwise semiconducting, whereas zigzag ribbons are metallic independent of their width. The contact geometry, defining to which atoms at the ribbon edges the source and drain leads are attached, has strong effects on the transport. If leads are attached only to the inner atoms of zigzag edges, broad transport gaps can be observed in all armchair ribbons as well as in rhomboid-shaped zigzag ribbons. All experimental results agree qualitatively with tight-binding calculations using the nonequilibrium Green's function method.

Bichromatic laser cooling in a three-level system

NASA Astrophysics Data System (ADS)

Gupta, R.; Xie, C.; Padua, S.; Batelaan, H.; Metcalf, H.

1993-11-01

We report a 1D study of optical forces on atoms in a two-frequency laser field. The light couples two ground state hyperfine structure levels to a common excited state of 85Rb, thus forming a Λ system. We observe a new type of sub-Doppler coupling with blue-tuned light that uses neither polarization gradients nor magnetic fields, efficient heating with red tuning, and the spatial phase dependence of these. We observed deflection from a rectified dipole force and determined its velocity dependence and capture range. We report velocity selective resonances associated with Raman transitions. A simplified semiclassical calculation agrees qualitatively with our measurements.

High-temperature synthesis of silica particles by the chloride method in the regime of counter flow jet quenching

NASA Astrophysics Data System (ADS)

Kartaev, E. V.; Emel'kin, V. A.; Aul'chenko, S. M.

2017-10-01

The experimental and numerical investigations of synthesis of silica (SiO2) nanoparticles from premixed gaseous silicon tetrachloride (SiCl4) and oxygen of dry air in the high-temperature nitrogen flow of plasma-chemical reactor have been carried out. The regime of counter flow jet quenching of high-temperature heterogeneous flow has been utilized. The latter provided a rapid cooling of silica particles under nonequilibrium conditions with substantial temperature gradients. Synthesized silica particles were amorphous, with surface-average size being about 28 nm. The results of numerical calculations are found to agree qualitatively with experimental data.

Quantum oscillations in dual-layered quasi-two-dimensional organic metal (ET){sub 4}HgBr{sub 4}(C{sub 6}H{sub 4}Cl{sub 2})

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

Lyubovskii, R. B.; Pesotskii, S. I., E-mail: pesot@icp.ac.ru; Shilov, G. V.

2016-08-15

The behavior of de Haas–van Alfven (dHvA) and Shubnikov–de Haas (ShdH) quantum oscillations in dual-layered quasi-two-dimensional organic metal (ET){sub 4}HgBr{sub 4}(C{sub 6}H{sub 4}Cl{sub 2}) is investigated. The oscillation spectra qualitatively agree with theoretical calculations of the bandgap structure. The angular dependence of the oscillation amplitude of magnetoresistance contains “spin zeros”; the analysis of the location of these zeros allows one to evaluate the electron–phonon interaction constant: λ ≈ 0.2.

Influence of laser frequency chirp on deuteron energy from laser-driven deuterated methane cluster expansion

NASA Astrophysics Data System (ADS)

Li, H. Y.; Liu, J. S.

2010-06-01

The simulations of three-dimensional particle dynamics are carried out to investigate the Coulomb explosion dynamics of deuterated methane clusters under the irradiation of an ultrashort intense laser pulse. The final kinetic energy of deuterons produced from the cluster explosion is calculated as a function of the pulse width, the laser intensity and the pulse chirp. It is found that the deuteron energy obtained in an intense laser pulse with negative chirp is higher than that with positive chirp, which agrees qualitatively with the experimental results reported by Fukuda et al. [Y. Fukuda et al., Phys. Rev. A 67, 061201 (2003)].

Liquid gallium-lead mixture phase diagram, surface tension near the critical mixing point, and prewetting transition.

PubMed

Osman, S M; Grosdidier, B; Ali, I; Abdellah, A Ben

2013-06-01

Quite recently, we reported a semianalytical equation of state (EOS) for the Ga-Pb alloy [Phys. Rev. B 78, 024205 (2008)], which was based on the first-order perturbation theory of fluid mixtures, within the simplified random phase approximation, in conjunction with the Grosdidier et al. model pair potentials for Ga-Ga and Pb-Pb with a suitable nonadditive pair potential between Ga-Pb unlike pairs. In the present work, we employ the present EOS to calculate the Ga-Pb phase diagram along the immiscibility gap region. The accuracy of the EOS is tested by consulting the empirical binodal curve. A statistical-mechanical-based theory for the surface tension is employed to obtain an analytical expression for the alloy surface tension. We calculated the surface tension along the bimodal curve and at extreme conditions of temperatures and pressures. The surface tension exhibits reasonably well the prewetting transition of Pb atoms at the surface of the Ga-rich liquid alloy and could qualitatively explain the prewetting phenomena occurring in the Ga-rich side of the phase diagram. The predicted prewetting line and wetting temperature qualitatively agree with the empirical measurements.

Extent, Awareness and Perception of Dissemination Bias in Qualitative Research: An Explorative Survey.

PubMed

Toews, Ingrid; Glenton, Claire; Lewin, Simon; Berg, Rigmor C; Noyes, Jane; Booth, Andrew; Marusic, Ana; Malicki, Mario; Munthe-Kaas, Heather M; Meerpohl, Joerg J

2016-01-01

Qualitative research findings are increasingly used to inform decision-making. Research has indicated that not all quantitative research on the effects of interventions is disseminated or published. The extent to which qualitative researchers also systematically underreport or fail to publish certain types of research findings, and the impact this may have, has received little attention. A survey was delivered online to gather data regarding non-dissemination and dissemination bias in qualitative research. We invited relevant stakeholders through our professional networks, authors of qualitative research identified through a systematic literature search, and further via snowball sampling. 1032 people took part in the survey of whom 859 participants identified as researchers, 133 as editors and 682 as peer reviewers. 68.1% of the researchers said that they had conducted at least one qualitative study that they had not published in a peer-reviewed journal. The main reasons for non-dissemination were that a publication was still intended (35.7%), resource constraints (35.4%), and that the authors gave up after the paper was rejected by one or more journals (32.5%). A majority of the editors and peer reviewers "(strongly) agreed" that the main reasons for rejecting a manuscript of a qualitative study were inadequate study quality (59.5%; 68.5%) and inadequate reporting quality (59.1%; 57.5%). Of 800 respondents, 83.1% "(strongly) agreed" that non-dissemination and possible resulting dissemination bias might undermine the willingness of funders to support qualitative research. 72.6% and 71.2%, respectively, "(strongly) agreed" that non-dissemination might lead to inappropriate health policy and health care. The proportion of non-dissemination in qualitative research is substantial. Researchers, editors and peer reviewers play an important role in this. Non-dissemination and resulting dissemination bias may impact on health care research, practice and policy. More detailed investigations on patterns and causes of the non-dissemination of qualitative research are needed.

Distorted-wave born approximation calculations for turbulence scattering in an upward-refracting atmosphere

NASA Technical Reports Server (NTRS)

Gilbert, Kenneth E.; Di, Xiao; Wang, Lintao

1990-01-01

Weiner and Keast observed that in an upward-refracting atmosphere, the relative sound pressure level versus range follows a characteristic 'step' function. The observed step function has recently been predicted qualitatively and quantitatively by including the effects of small-scale turbulence in a parabolic equation (PE) calculation. (Gilbert et al., J. Acoust. Soc. Am. 87, 2428-2437 (1990)). The PE results to single-scattering calculations based on the distorted-wave Born approximation (DWBA) are compared. The purpose is to obtain a better understanding of the physical mechanisms that produce the step-function. The PE calculations and DWBA calculations are compared to each other and to the data of Weiner and Keast for upwind propagation (strong upward refraction) and crosswind propagation (weak upward refraction) at frequencies of 424 Hz and 848 Hz. The DWBA calculations, which include only single scattering from turbulence, agree with the PE calculations and with the data in all cases except for upwind propagation at 848 Hz. Consequently, it appears that in all cases except one, the observed step function can be understood in terms of single scattering from an upward-refracted 'skywave' into the refractive shadow zone. For upwind propagation at 848 Hz, the DWBA calculation gives levels in the shadow zone that are much below both the PE and the data.

Collision dynamics of H+ + N2 at low energies based on time-dependent density-functional theory

NASA Astrophysics Data System (ADS)

Yu, W.; Zhang, Y.; Zhang, F. S.; Hutton, R.; Zou, Y.; Gao, C.-Z.; Wei, B.

2018-02-01

Using time-dependent density-functional theory at the level of local density approximation augmented by a self-interaction correction and coupled non-adiabatically to molecular dynamics, we study, from a theoretical perspective, scattering dynamics of the proton in collisions with the N2 molecule at 30 eV. Nine different collision configurations are employed to analyze the proton energy loss spectra, electron depletion, scattering angles and self-interaction effects. Our results agree qualitatively with the experimental data and previous theoretical calculations. The discrepancies are ascribed to the limitation of the theoretical models in use. We find that self-interaction effects can significantly influence the electron capture and the excited diatomic vibrational motion, which is in consistent with other calculations. In addition, it is found that the molecular structure can be readily retrieved from the proton energy loss spectra due to a significant momentum transfer in head-on collisions.

Photoelectron energy loss and spectral features deduced by the plasma line technique. [in topside F region

NASA Technical Reports Server (NTRS)

Abreu, V. J.; Carlson, H. C.

1977-01-01

Plasma line data gathered at the Arecibo Observatory are used to examine relative variations in topside F region differential photoelectron fluxes in the 5- to 20-eV range. A spectral feature not found in present theoretically calculated spectra is noted near 15 eV. A new approach to the interpretation of the measured spectra is taken, which allows a qualitative estimate of the relative importance of different energy loss mechanisms. The altitude variation of the observed photoelectron flux energy spectra at the higher altitudes (above 350 km) and the lower energies (less than 10 eV) agrees quantitatively with the expected variation of the spectrum.

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

NASA Technical Reports Server (NTRS)

Perry, B., III

1981-01-01

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

Haemodynamics of giant cerebral aneurysm: A comparison between the rigid-wall, one-way and two-way FSI models

NASA Astrophysics Data System (ADS)

Khe, A. K.; Cherevko, A. A.; Chupakhin, A. P.; Bobkova, M. S.; Krivoshapkin, A. L.; Orlov, K. Yu

2016-06-01

In this paper a computer simulation of a blood flow in cerebral vessels with a giant saccular aneurysm at the bifurcation of the basilar artery is performed. The modelling is based on patient-specific clinical data (both flow domain geometry and boundary conditions for the inlets and outlets). The hydrodynamic and mechanical parameters are calculated in the frameworks of three models: rigid-wall assumption, one-way FSI approach, and full (two-way) hydroelastic model. A comparison of the numerical solutions shows that mutual fluid- solid interaction can result in qualitative changes in the structure of the fluid flow. Other characteristics of the flow (pressure, stress, strain and displacement) qualitatively agree with each other in different approaches. However, the quantitative comparison shows that accounting for the flow-vessel interaction, in general, decreases the absolute values of these parameters. Solving of the hydroelasticity problem gives a more detailed solution at a cost of highly increased computational time.

The commercial impact of pig Salmonella spp. infections in border-free markets during an economic recession

PubMed Central

Evangelopoulou, G.; Kritas, S.; Christodoulopoulos, G.; Burriel, A. R.

2015-01-01

The genus Salmonella, a group of important zoonotic pathogens, is having global economic and political importance. Its main political importance results from the pathogenicity of many of its serovars for man. Serovars Salmonella Enteritidis and Salmonella Typhimurium are currently the most frequently associated to foodborne infections, but they are not the only ones. Animal food products contaminated from subclinically infected animals are a risk to consumers. In border free markets, an example is the EU, these consumers at risk are international. This is why, economic competition could use the risk of consumer infection either to restrict or promote free border trade in animals and their products. Such use of public health threats increases during economic recessions in nations economically weak to effectively enforce surveillance. In free trade conditions, those unable to pay the costs of pathogen control are unable to effectively implement agreed regulations, centrally decided, but leaving their enforcement to individual states. Free trade of animal food products depends largely on the promotion of safety, included in “quality,” when traders target foreign markets. They will overtake eventually the markets of those ineffectively implementing agreed safety regulations, if their offered prices are also attractive for recession hit consumers. Nations unable to effectively enforce safety regulations become disadvantaged partners unequally competing with producers of economically robust states when it comes to public health. Thus, surveillance and control of pathogens like Salmonella are not only quantitative. They are also political issues upon which states base national trade decisions. Hence, the quantitative calculation of costs incurring from surveillance and control of animal salmonelloses, should not only include the cost for public health protection, but also the long term international economic and political costs for an individual state. These qualitative and qualitative costs of man and animal Salmonella infections should be calculated in the light of free trade and open borders. Understandably, accurate calculation of the economic and political costs requires knowledge of the many factors influencing nationally the quality and safety of pork products and internationally free trade. Thus, how Salmonella pig infections affect commerce and public health across open borders depends on a state’s ability to accurately calculate costs for the surveillance and control of animal salmonelloses in general, and pig infections as a particular example. PMID:27047083

Sleep technologists educational needs assessment: a survey of polysomnography, electroneurodiagnostic technology, and respiratory therapy education program directors.

PubMed

Wells, Mary Ellen; Vaughn, Bradley V

2013-10-15

In this study, we assessed the community and educational needs for sleep technologists by surveying program directors of nationally accredited polysomnography, electroneurodiagnostic technology, and respiratory care educational programs. Currently, little is known about our educational capacity and the need for advanced degrees for sleep medicine technical support. A questionnaire was developed about current and future community and educational needs for sleep technologists. The questionnaire was sent to directors of CAAHEP-accredited polysomnography and electroneurodiagnostic technology programs (associate degree and certificate programs), and directors of CoARC-accredited respiratory therapy associate degree and bachelor degree programs (n = 358). Qualitative and quantitative data were collected via an internet survey tool. Data analysis was conducted with the IBM SPSS statistical package and included calculating means and standard deviations of the frequency of responses. Qualitative data was analyzed and classified based on emerging themes. One hundred seven of 408 program directors completed the survey. Seventy-four percent agreed that demand for qualified sleep technologists will increase, yet 50% of those surveyed believe there are not enough educational programs to meet the demand. Seventy-eight percent of those surveyed agreed that the educational requirements for sleep technologists will soon increase; 79% of those surveyed believe sleep centers have a need for technologists with advanced training or specialization. Our study shows educators of associate and certificate degree programs believe there is a need for a bachelor's degree in sleep science and technology.

Gold nanoparticle dimer plasmonics: finite element method calculations of the electromagnetic enhancement to surface-enhanced Raman spectroscopy.

PubMed

McMahon, Jeffrey M; Henry, Anne-Isabelle; Wustholz, Kristin L; Natan, Michael J; Freeman, R Griffith; Van Duyne, Richard P; Schatz, George C

2009-08-01

Finite element method calculations were carried out to determine extinction spectra and the electromagnetic (EM) contributions to surface-enhanced Raman spectroscopy (SERS) for 90-nm Au nanoparticle dimers modeled after experimental nanotags. The calculations revealed that the EM properties depend significantly on the junction region, specifically the distance between the nanoparticles for spacings of less than 1 nm. For extinction spectra, spacings below 1 nm lead to maxima that are strongly red-shifted from the 600-nm plasmon maximum associated with an isolated nanoparticle. This result agrees qualitatively well with experimental transmission electron microscopy images and localized surface plasmon resonance spectra that are also presented. The calculations further revealed that spacings below 0.5 nm, and especially a slight fusing of the nanoparticles to give tiny crevices, leads to EM enhancements of 10(10) or greater. Assuming a uniform coating of SERS molecules around both nanoparticles, we determined that regardless of the separation, the highest EM fields always dominate the SERS signal. In addition, we determined that for small separations less than 3% of the molecules always contribute to greater than 90% of the signal.

Calculation of the vibrational spectra of betaine hydrochloride

NASA Astrophysics Data System (ADS)

Szafran, Miroslaw; Koput, Jacek

1997-02-01

The molecular geometries of betaine hydrochloride, BET·HCl, and free protonated betaine, BET·H +, were calculated with the 6-31G(d,p) basis set at the SCF, MP2 and DFT levels of theory. At the SCF level, the minimum energy corresponds to the ionic pair, B +Htctdot;A -, however, the equilibrium Otctdot;Cl distance is 0.14 Å shorter than the X-ray value. Inclusion of the correlation effects, both at the MP2 and DFT levels, predicts a minimum energy for the molecular complex, Btctdot;H-A, with the equilibrium Otctdot;Cl distance close to the experimental value. The frequencies and intensities of the vibrational bands of BET·HCl, BET·DCl and BET·H + were calculated at the SCF and DFT levels and compared with the solid IR spectra. All measured IR bands were interpreted in term of the calculated vibrational modes. The rms deviations between the experimental and calculated SCF frequencies were 21 and 29 cm -1 for BET·HCl and BET·DCl, respectively. The computed band intensities agree qualitatively with the experimental data. The coupling of the CO stretching and OH bending modes are discussed. The summation bands are probably enhanced in intensity by Fermi resonance with the fundamentals responsible for the main ν(OH) (ν(OD) absorption region.

Molecular Dynamics Simulations of Adhesion at Epoxy Interfaces

NASA Technical Reports Server (NTRS)

Frankland, Sarah-Jane V.; Clancy, Thomas C.; Hinkley, J. A.; Gates. T. S.

2008-01-01

The effect of moisture on adhesives used in aerospace applications can be modeled with chemically specific techniques such as molecular dynamics simulation. In the present study, the surface energy and work of adhesion are calculated for epoxy surfaces and interfaces, respectively, by using molecular dynamics simulation. Modifications are made to current theory to calculate the work of adhesion at the epoxy-epoxy interface with and without water. Quantitative agreement with experimental values is obtained for the surface energy and work of adhesion at the interface without water. The work of adhesion agrees qualitatively with the experimental values for the interface with water: the magnitude is reduced 15% with respect to the value for the interface without water. A variation of 26% in the magnitude is observed depending on the water configuration at a concentration of 1.6 wt%. The methods and modifications to the method that are employed to obtain these values are expected to be applicable for other epoxy adhesives to determine the effects of moisture uptake on their work of adhesion.

Interplay of charge distribution and conformation in peptides: comparison of theory and experiment.

PubMed

Makowska, Joanna; Bagińska, Katarzyna; Kasprzykowski, F; Vila, Jorge A; Jagielska, Anna; Liwo, Adam; Chmurzyński, Lech; Scheraga, Harold A

2005-01-01

We assessed the correlation between charge distribution and conformation of flexible peptides by comparing the theoretically calculated potentiometric-titration curves of two model peptides, Ac-Lys5-NHMe (a model of poly-L-lysine) and Ac-Lys-Ala11-Lys-Gly2-Tyr-NH2 (P1) in water and methanol, with the experimental curves. The calculation procedure consisted of three steps: (i) global conformational search of the peptide under study using the electrostatically driven Monte Carlo (EDMC) method with the empirical conformational energy program for peptides (ECEPP)/3 force field plus the surface-hydration (SRFOPT) or the generalized Born surface area (GBSA) solvation model as well as a molecular dynamics method with the assisted model building and energy refinement (AMBER)99/GBSA force field; (ii) reevaluation of the energy in the pH range considered by using the modified Poisson-Boltzmann approach and taking into account all possible protonation microstates of each conformation, and (iii) calculation of the average degree of protonation of the peptide at a given pH value by Boltzmann averaging over conformations. For Ac-Lys5-NHMe, the computed titration curve agrees qualitatively with the experimental curve of poly-L-lysine in 95% methanol. The experimental titration curves of peptide P1 in water and methanol indicate a remarkable downshift of the first pK(a) value compared to the values for reference compounds (n-butylamine and phenol, respectively), suggesting the presence of a hydrogen bond between the tyrosine hydroxyl oxygen and the H(epsilon) proton of a protonated lysine side chain. The theoretical titration curves agree well with the experimental curves, if conformations with such hydrogen bonds constitute a significant part of the ensemble; otherwise, the theory predicts too small a downward pH shift. Copyright 2005 Wiley Periodicals, Inc

Effect of Dispersion on Surface Interactions of Cobalt(II) Octaethylporphyrin Monolayer on Au(111) and HOPG(0001) Substrates: a Comparative First Principles Study

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

Chilukuri, Bhaskar; Mazur, Ursula; Hipps, Kerry W.

A density functional theory study of a cobalt(II) octaethylporphyrin (CoOEP) monolayer on Au(111) and HOPG(0001) surfaces was performed under periodic boundary conditions. Calculations with and without dispersion corrections are performed and the effect of van der Waals forces on the interface properties is analyzed. Calculations have determined that the CoOEP molecule tends to bind at the 3-fold and the 6-fold center sites on Au(111) and HOPG(0001), respectively. Geometric optimizations at the center binding sites have indicated that the porphyrin molecules (in the monolayer) lie flat on both substrates. Calculations also reveal that the CoOEP monolayer binds slightly more strongly tomore » Au(111) than to HOPG(0001). Charge density difference plots disclose that charge is redistributed mostly around the porphyrin plane and the first layer of the substrates. Dispersion interactions cause a larger substrate to molecule charge pushback on Au(111) than on HOPG. CoOEP adsorption tends to lower the work functions of either substrate, qualitatively agreeing with the experimental photoelectron spectroscopic data. Comparison of the density of states (DOS) of the isolated CoOEP molecule with that on gold and HOPG substrates showed significant band shifts around the Fermi energy due to intermolecular orbital hybridization. Simulated STM images were plotted with the Tersoff–Hamann approach using the local density of states, which also agree with the experimental results. This study elucidates the role of dispersion for better describing porphyrin–substrate interactions. A DFT based overview of geometric, adsorption and electronic properties of a porphyrin monolayer on conductive surfaces is presented.« less

Effect of dispersion on surface interactions of cobalt(II) octaethylporphyrin monolayer on Au(111) and HOPG(0001) substrates: a comparative first principles study.

PubMed

Chilukuri, Bhaskar; Mazur, Ursula; Hipps, K W

2014-07-21

A density functional theory study of a cobalt(II) octaethylporphyrin (CoOEP) monolayer on Au(111) and HOPG(0001) surfaces was performed under periodic boundary conditions. Calculations with and without dispersion corrections are performed and the effect of van der Waals forces on the interface properties is analyzed. Calculations have determined that the CoOEP molecule tends to bind at the 3-fold and the 6-fold center sites on Au(111) and HOPG(0001), respectively. Geometric optimizations at the center binding sites have indicated that the porphyrin molecules (in the monolayer) lie flat on both substrates. Calculations also reveal that the CoOEP monolayer binds slightly more strongly to Au(111) than to HOPG(0001). Charge density difference plots disclose that charge is redistributed mostly around the porphyrin plane and the first layer of the substrates. Dispersion interactions cause a larger substrate to molecule charge pushback on Au(111) than on HOPG. CoOEP adsorption tends to lower the work functions of either substrate, qualitatively agreeing with the experimental photoelectron spectroscopic data. Comparison of the density of states (DOS) of the isolated CoOEP molecule with that on gold and HOPG substrates showed significant band shifts around the Fermi energy due to intermolecular orbital hybridization. Simulated STM images were plotted with the Tersoff-Hamann approach using the local density of states, which also agree with the experimental results. This study elucidates the role of dispersion for better describing porphyrin-substrate interactions. A DFT based overview of geometric, adsorption and electronic properties of a porphyrin monolayer on conductive surfaces is presented.

The Promise of Qualitative Research to Inform Theory to Address Health Equity

ERIC Educational Resources Information Center

Shelton, Rachel C.; Griffith, Derek M.; Kegler, Michelle C.

2017-01-01

Most public health researchers and practitioners agree that we need to accelerate our efforts to eliminate health disparities and promote health equity. The past two decades of research have provided a wealth of descriptive studies, both qualitative and quantitative, that describe the size, scale, and scope of health disparities, as well as the…

An extensive study of Bose-Einstein condensation in liquid helium using Tsallis statistics

NASA Astrophysics Data System (ADS)

Guha, Atanu; Das, Prasanta Kumar

2018-05-01

Realistic scenario can be represented by general canonical ensemble way better than the ideal one, with proper parameter sets involved. We study the Bose-Einstein condensation phenomena of liquid helium within the framework of Tsallis statistics. With a comparatively high value of the deformation parameter q(∼ 1 . 4) , the theoretically calculated value of the critical temperature (Tc) of the phase transition of liquid helium is found to agree with the experimentally determined value (Tc = 2 . 17 K), although they differs from each other for q = 1 (undeformed scenario). This throws a light on the understanding of the phenomenon and connects temperature fluctuation(non-equilibrium conditions) with the interactions between atoms qualitatively. More interactions between atoms give rise to more non-equilibrium conditions which is as expected.

Forward neutral pion production in p + p and d + Au collisions at square root sNN=200 GeV.

PubMed

Adams, J; Aggarwal, M M; Ahammed, Z; Amonett, J; Anderson, B D; Arkhipkin, D; Averichev, G S; Badyal, S K; Bai, Y; Balewski, J; Barannikova, O; Barnby, L S; Baudot, J; Bekele, S; Belaga, V V; Bellingeri-Laurikainen, A; Bellwied, R; Berger, J; Bezverkhny, B I; Bharadwaj, S; Bhasin, A; Bhati, A K; Bhatia, V S; Bichsel, H; Bielcik, J; Bielcikova, J; Billmeier, A; Bland, L C; Blyth, C O; Blyth, S-L; Bonner, B E; Botje, M; Boucham, A; Bouchet, J; Brandin, A V; Bravar, A; Bystersky, M; Cadman, R V; Cai, X Z; Caines, H; Sánchez, M Calderón de la Barca; Catu, O; Cebra, D; Chajecki, Z; Chaloupka, P; Chattopadhyay, S; Chen, H F; Chen, J H; Chen, Y; Cheng, J; Cherney, M; Chikanian, A; Choi, H A; Christie, W; Coffin, J P; Cormier, T M; Cosentino, M R; Cramer, J G; Crawford, H J; Das, D; Das, S; Daugherity, M; de Moura, M M; Dedovich, T G; Dephillips, M; Derevschikov, A A; Didenko, L; Dietel, T; Dogra, S M; Dong, W J; Dong, X; Draper, J E; Du, F; Dubey, A K; Dunin, V B; Dunlop, J C; Mazumdar, M R Dutta; Eckardt, V; Edwards, W R; Efimov, L G; Emelianov, V; Engelage, J; Eppley, G; Erazmus, B; Estienne, M; Fachini, P; Faivre, J; Fatemi, R; Fedorisin, J; Filimonov, K; Filip, P; Finch, E; Fine, V; Fisyak, Y; Fornazier, K S F; Fox, B D; Fu, J; Gagliardi, C A; Gaillard, L; Gans, J; Ganti, M S; Geurts, F; Ghazikhanian, V; Ghosh, P; Gonzalez, J E; Gorbunov, Y G; Gos, H; Grachov, O; Grebenyuk, O; Grosnick, D; Guertin, S M; Guo, Y; Gupta, A; Gupta, N; Gutierrez, T D; Hallman, T J; Hamed, A; Harris, J W; Heinz, M; Henry, T W; Hepplemann, S; Hippolyte, B; Hirsch, A; Hjort, E; Hoffmann, G W; Horner, M J; Huang, H Z; Huang, S L; Hughes, E W; Humanic, T J; Igo, G; Ishihara, A; Jacobs, P; Jacobs, W W; Jiang, H; Jones, P G; Judd, E G; Kabana, S; Kang, K; Kaplan, M; Keane, D; Kechechyan, A; Khodyrev, V Yu; Kim, B C; Kiryluk, J; Kisiel, A; Kislov, E M; Klein, S R; Koetke, D D; Kollegger, T; Kopytine, M; Kotchenda, L; Kowalik, K L; Kramer, M; Kravtsov, P; Kravtsov, V I; Krueger, K; Kuhn, C; Kulikov, A I; Kumar, A; Kutuev, R Kh; Kuznetsov, A A; Lamb, R; Lamont, M A C; Landgraf, J M; Lange, S; Laue, F; Lauret, J; Lebedev, A; Lednicky, R; Lee, C-H; Lehocka, S; Levine, M J; Li, C; Li, Q; Li, Y; Lin, G; Lindenbaum, S J; Lisa, M A; Liu, F; Liu, H; Liu, J; Liu, L; Liu, Q J; Liu, Z; Ljubicic, T; Llope, W J; Long, H; Longacre, R S; Lopez-Noriega, M; Love, W A; Lu, Y; Ludlam, T; Lynn, D; Ma, G L; Ma, J G; Ma, Y G; Magestro, D; Mahajan, S; Mahapatra, D P; Majka, R; Mangotra, L K; Manweiler, R; Margetis, S; Markert, C; Martin, L; Marx, J N; Matis, H S; Matulenko, Yu A; McClain, C J; McShane, T S; Melnick, Yu; Meschanin, A; Miller, M L; Minaev, N G; Mironov, C; Mischke, A; Mishra, D K; Mitchell, J; Mioduszewski, S; Mohanty, B; Molnar, L; Moore, C F; Morozov, D A; Munhoz, M G; Nandi, B K; Nayak, S K; Nayak, T K; Nelson, J M; Netrakanti, P K; Nikitin, V A; Nogach, L V; Nurushev, S B; Odyniec, G; Ogawa, A; Okorokov, V; Oldenburg, M; Olson, D; Pal, S K; Panebratsev, Y; Panitkin, S Y; Pavlinov, A I; Pawlak, T; Peitzmann, T; Perevoztchikov, V; Perkins, C; Peryt, W; Petrov, V A; Phatak, S C; Picha, R; Planinic, M; Pluta, J; Porile, N; Porter, J; Poskanzer, A M; Potekhin, M; Potrebenikova, E; Potukuchi, B V K S; Prindle, D; Pruneau, C; Putschke, J; Rakness, G; Raniwala, R; Raniwala, S; Ravel, O; Ray, R L; Razin, S V; Reichhold, D; Reid, J G; Reinnarth, J; Renault, G; Retiere, F; Ridiger, A; Ritter, H G; Roberts, J B; Rogachevskiy, O V; Romero, J L; Rose, A; Roy, C; Ruan, L; Russcher, M J; Sahoo, R; Sakrejda, I; Salur, S; Sandweiss, J; Sarsour, M; Savin, I; Sazhin, P S; Schambach, J; Scharenberg, R P; Schmitz, N; Schweda, K; Seger, J; Selyuzhenkov, I; Seyboth, P; Shabetai, A; Shahaliev, E; Shao, M; Shao, W; Sharma, M; Shen, W Q; Shestermanov, K E; Shimanskiy, S S; Sichtermann, E; Simon, F; Singaraju, R N; Smirnov, N; Snellings, R; Sood, G; Sorensen, P; Sowinski, J; Speltz, J; Spinka, H M; Srivastava, B; Stadnik, A; Stanislaus, T D S; Stock, R; Stolpovsky, A; Strikhanov, M; Stringfellow, B; Suaide, A A P; Sugarbaker, E; Sumbera, M; Surrow, B; Swanger, M; Symons, T J M; de Toledo, A Szanto; Tai, A; Takahashi, J; Tang, A H; Tarnowsky, T; Thein, D; Thomas, J H; Timmins, A R; Timoshenko, S; Tokarev, M; Trainor, T A; Trentalange, S; Tribble, R E; Tsai, O D; Ulery, J; Ullrich, T; Underwood, D G; Buren, G Van; van der Kolk, N; van Leeuwen, M; Molen, A M Vander; Varma, R; Vasilevski, I M; Vasiliev, A N; Vernet, R; Vigdor, S E; Viyogi, Y P; Vokal, S; Voloshin, S A; Waggoner, W T; Wang, F; Wang, G; Wang, G; Wang, X L; Wang, Y; Wang, Y; Wang, Z M; Ward, H; Watson, J W; Webb, J C; Westfall, G D; Wetzler, A; Whitten, C; Wieman, H; Wissink, S W; Witt, R; Wood, J; Wu, J; Xu, N; Xu, Q H; Xu, Z; Xu, Z Z; Yepes, P; Yoo, I-K; Yurevich, V I; Zborovsky, I; Zhang, H; Zhang, W M; Zhang, Y; Zhang, Z P; Zhong, C; Zoulkarneev, R; Zoulkarneeva, Y; Zubarev, A N; Zuo, J X

2006-10-13

Measurements of the production of forward pi0 mesons from p + p and d + Au collisions at square root sNN=200 GeV are reported. The p + p yield generally agrees with next-to-leading order perturbative QCD calculations. The d + Au yield per binary collision is suppressed as eta increases, decreasing to approximately 30% of the p + p yield at eta =4.00, well below shadowing expectations. Exploratory measurements of azimuthal correlations of the forward pi0 with charged hadrons at eta approximately 0 show a recoil peak in p + p that is suppressed in d + Au at low pion energy. These observations are qualitatively consistent with a saturation picture of the low-x gluon structure of heavy nuclei.

Single-frequency TEA CO2 laser with a bleaching spectral intracavity filter

NASA Astrophysics Data System (ADS)

Sorochenko, V. R.

2017-02-01

The regime of single-frequency operation is realised in a TEA CO2 laser with a spectral filter inside the cavity (a cell filled with SF6) on P(12)-P(24) lines of the 10P band. The minimal scatter of the peak powers of the laser pulses in a series of ‘shots’ and the maximal ratio of the output energies in the single-frequency and free running regimes (greater than 0.84) are obtained on the P(16) line at an optimal SF6 pressure in the cell. Experimental results qualitatively agree with the absorption spectrum of SF6 calculated from the SPECTRA information-analytical system. It is shown that the high ratio of energies in two regimes is achived due to gas bleaching in the cell.

Shear modulus of neutron star crust

NASA Astrophysics Data System (ADS)

Baiko, D. A.

2011-09-01

The shear modulus of solid neutron star crust is calculated by the thermodynamic perturbation theory, taking into account ion motion. At a given density, the crust is modelled as a body-centred cubic Coulomb crystal of fully ionized atomic nuclei of one type with a uniform charge-compensating electron background. Classic and quantum regimes of ion motion are considered. The calculations in the classic temperature range agree well with previous Monte Carlo simulations. At these temperatures, the shear modulus is given by the sum of a positive contribution due to the static lattice and a negative ∝ T contribution due to the ion motion. The quantum calculations are performed for the first time. The main result is that at low temperatures the contribution to the shear modulus due to the ion motion saturates at a constant value, associated with zero-point ion vibrations. Such behaviour is qualitatively similar to the zero-point ion motion contribution to the crystal energy. The quantum effects may be important for lighter elements at higher densities, where the ion plasma temperature is not entirely negligible compared to the typical Coulomb ion interaction energy. The results of numerical calculations are approximated by convenient fitting formulae. They should be used for precise neutron star oscillation modelling, a rapidly developing branch of stellar seismology.

MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals

NASA Astrophysics Data System (ADS)

Saito, Toru; Nishihara, Satomichi; Yamanaka, Shusuke; Kitagawa, Yasutaka; Kawakami, Takashi; Okumura, Mitsutaka; Yamaguchi, Kizashi

2010-10-01

Mukherjee's type of multireference coupled-cluster (MkMRCC), approximate spin-projected spin-unrestricted CC (APUCC), and AP spin-unrestricted Brueckner's (APUBD) methods were applied to didehydronated ethylene, allyl cation, cis-butadiene, and naphthalene. The focus is on descriptions of magnetic properties for these diradical species such as S-T gaps and diradical characters. Several types of orbital sets were examined as reference orbitals for MkMRCC calculations, and it was found that the change of orbital sets do not give significant impacts on computational results for these species. Comparison of MkMRCC results with APUCC and APUBD results show that these two types of methods yield similar results. These results show that the quantum spin corrected UCC and UBD methods can effectively account for both nondynamical and dynamical correlation effects that are covered by the MkMRCC methods. It was also shown that appropriately parameterized hybrid density functional theory (DFT) with AP corrections (APUDFT) calculations yielded very accurate data that qualitatively agree with those of MRCC and APUBD methods. This hierarchy of methods, MRCC, APUCC, and APUDFT, is expected to constitute a series of standard ab initio approaches towards radical systems, among which we could choose one of them, depending on the size of the systems and the required accuracy.

Vibrational signatures in the THz spectrum of 1,3-DNB: A first-principles and experimental study

NASA Astrophysics Data System (ADS)

Ahmed, Towfiq; Azad, Abul K.; Chellappa, Raja; Higginbotham-Duque, Amanda; Dattelbaum, Dana M.; Zhu, Jian-Xin; Moore, David; Graf, Matthias J.

2016-05-01

Understanding the fundamental processes of light-matter interaction is important for detection of explosives and other energetic materials, which are active in the infrared and terahertz (THz) region. We report a comprehensive study on electronic and vibrational lattice properties of structurally similar 1,3-dinitrobenzene (1,3-DNB) crystals through first-principles electronic structure calculations and THz spectroscopy measurements on polycrystalline samples. Starting from reported x-ray crystal structures, we use density-functional theory (DFT) with periodic boundary conditions to optimize the structures and perform linear response calculations of the vibrational properties at zero phonon momentum. The theoretically identified normal modes agree qualitatively with those obtained experimentally in a frequency range up to 2.5 THz and quantitatively at much higher frequencies. The latter frequencies are set by intra-molecular forces. Our results suggest that van der Waals dispersion forces need to be included to improve the agreement between theory and experiment in the THz region, which is dominated by intermolecular modes and sensitive to details in the DFT calculation. An improved comparison is needed to assess and distinguish between intra- and intermolecular vibrational modes characteristic of energetic materials.

Comparison of a 3-D multi-group SN particle transport code with Monte Carlo for intracavitary brachytherapy of the cervix uteri.

PubMed

Gifford, Kent A; Wareing, Todd A; Failla, Gregory; Horton, John L; Eifel, Patricia J; Mourtada, Firas

2009-12-03

A patient dose distribution was calculated by a 3D multi-group S N particle transport code for intracavitary brachytherapy of the cervix uteri and compared to previously published Monte Carlo results. A Cs-137 LDR intracavitary brachytherapy CT data set was chosen from our clinical database. MCNPX version 2.5.c, was used to calculate the dose distribution. A 3D multi-group S N particle transport code, Attila version 6.1.1 was used to simulate the same patient. Each patient applicator was built in SolidWorks, a mechanical design package, and then assembled with a coordinate transformation and rotation for the patient. The SolidWorks exported applicator geometry was imported into Attila for calculation. Dose matrices were overlaid on the patient CT data set. Dose volume histograms and point doses were compared. The MCNPX calculation required 14.8 hours, whereas the Attila calculation required 22.2 minutes on a 1.8 GHz AMD Opteron CPU. Agreement between Attila and MCNPX dose calculations at the ICRU 38 points was within +/- 3%. Calculated doses to the 2 cc and 5 cc volumes of highest dose differed by not more than +/- 1.1% between the two codes. Dose and DVH overlays agreed well qualitatively. Attila can calculate dose accurately and efficiently for this Cs-137 CT-based patient geometry. Our data showed that a three-group cross-section set is adequate for Cs-137 computations. Future work is aimed at implementing an optimized version of Attila for radiotherapy calculations.

Comparison of a 3D multi‐group SN particle transport code with Monte Carlo for intercavitary brachytherapy of the cervix uteri

PubMed Central

Wareing, Todd A.; Failla, Gregory; Horton, John L.; Eifel, Patricia J.; Mourtada, Firas

2009-01-01

A patient dose distribution was calculated by a 3D multi‐group SN particle transport code for intracavitary brachytherapy of the cervix uteri and compared to previously published Monte Carlo results. A Cs‐137 LDR intracavitary brachytherapy CT data set was chosen from our clinical database. MCNPX version 2.5.c, was used to calculate the dose distribution. A 3D multi‐group SN particle transport code, Attila version 6.1.1 was used to simulate the same patient. Each patient applicator was built in SolidWorks, a mechanical design package, and then assembled with a coordinate transformation and rotation for the patient. The SolidWorks exported applicator geometry was imported into Attila for calculation. Dose matrices were overlaid on the patient CT data set. Dose volume histograms and point doses were compared. The MCNPX calculation required 14.8 hours, whereas the Attila calculation required 22.2 minutes on a 1.8 GHz AMD Opteron CPU. Agreement between Attila and MCNPX dose calculations at the ICRU 38 points was within ±3%. Calculated doses to the 2 cc and 5 cc volumes of highest dose differed by not more than ±1.1% between the two codes. Dose and DVH overlays agreed well qualitatively. Attila can calculate dose accurately and efficiently for this Cs‐137 CT‐based patient geometry. Our data showed that a three‐group cross‐section set is adequate for Cs‐137 computations. Future work is aimed at implementing an optimized version of Attila for radiotherapy calculations. PACS number: 87.53.Jw

Heat Transfer to a Thin Solid Combustible in Flame Spreading at Microgravity

NASA Technical Reports Server (NTRS)

Bhattacharjee, S.; Altenkirch, R. A.; Olson, S. L.; Sotos, R. G.

1991-01-01

The heat transfer rate to a thin solid combustible from an attached diffusion flame, spreading across the surface of the combustible in a quiescent, microgravity environment, was determined from measurements made in the drop tower facility at NASA-Lewis Research Center. With first-order Arrhenius pyrolysis kinetics, the solid-phase mass and energy equations along with the measured spread rate and surface temperature profiles were used to calculate the net heat flux to the surface. Results of the measurements are compared to the numerical solution of the complete set of coupled differential equations that describes the temperature, species, and velocity fields in the gas and solid phases. The theory and experiment agree on the major qualitative features of the heat transfer. Some fundamental differences are attributed to the neglect of radiation in the theoretical model.

Evaluation of products and services of a nursing library: user satisfaction.

PubMed

Cozin, Sheila Kátia; Turrini, Ruth Natalia Teresa

2008-01-01

The goal of the study was to evaluate the quality of the services provided by the library at the Nursing School of the University of São Paulo. A questionnaire evaluating users' satisfaction with the service was employed, covering five quality components: tangibles, reliability, responsiveness, assurance and empathy. The Satisfaction Rate was calculated through the degree of importance in relation to satisfaction. The analysis of the open-ended answers was quanti-qualitative. For Reliability and Empathy, the users showed dissatisfaction with the training for bibliographic research and the librarian's willingness to meet the clients' information needs, respectively. Responsiveness did not fully satisfy the users, disagreeing with the providers. However, both agreed that the archives are outdated. Among the tangible aspects, equipment and noise were criticized most often. The results show that the library offers good service quality to its users.

A model of plasma current through a hole of Rogowski probe including sheath effects

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

Furui, H., E-mail: furui@fusion.k.u-tokyo.ac.jp; Ejiri, A.; Takase, Y.

2016-04-15

In TST-2 Ohmic discharges, local current is measured using a Rogowski probe by changing the angle between the local magnetic field and the direction of the hole of the Rogowski probe. The angular dependence shows a peak when the direction of the hole is almost parallel to the local magnetic field. The obtained width of the peak was broader than that of the theoretical curve expected from the probe geometry. In order to explain this disagreement, we consider the effect of sheath in the vicinity of the Rogowski probe. A sheath model was constructed and electron orbits were numerically calculated.more » From the calculation, it was found that the electron orbit is affected by E × B drift due to the sheath electric field. Such orbit causes the broadening of the peak in the angular dependence and the dependence agrees with the experimental results. The dependence of the broadening on various plasma parameters was studied numerically and explained qualitatively by a simplified analytical model.« less

Vacuum Stress in Schwarzschild Spacetime

NASA Astrophysics Data System (ADS)

Howard, Kenneth Webster

Vacuum stress in the conformally invariant scalar field in the region exterior to the horizon of a Schwarzschild black hole is examined. In the Hartle-Hawking vacuum state <(phi)('2)> and are calculated. Covariant point-splitting renormalization is used, as is a mode sum expression for the Hartle-Hawking propagator. It is found that <(phi)('2)> separates naturally into two parts, a part that has a simple analytic form coinciding with the approximate expression of Whiting and Page, and a small remainder. The results of our numerical evaluation of the remainder agree with, but are more accurate than, those previously given by Fawcett. We find that also separates into two terms. The first coincides with the approximate expression obtained by Page with a Gaussian approximation to the proper time Green function. The second term, composed of sums over mode functions, is evaluated numerically. It is found that the total expression is in good qualitative agreement with Page's approximation. Our results disagree with previous numerical results given by Fawcett. The error in Fawcett's calculation is explained.

Synchronicity in predictive modelling: a new view of data assimilation

NASA Astrophysics Data System (ADS)

Duane, G. S.; Tribbia, J. J.; Weiss, J. B.

2006-11-01

The problem of data assimilation can be viewed as one of synchronizing two dynamical systems, one representing "truth" and the other representing "model", with a unidirectional flow of information between the two. Synchronization of truth and model defines a general view of data assimilation, as machine perception, that is reminiscent of the Jung-Pauli notion of synchronicity between matter and mind. The dynamical systems paradigm of the synchronization of a pair of loosely coupled chaotic systems is expected to be useful because quasi-2D geophysical fluid models have been shown to synchronize when only medium-scale modes are coupled. The synchronization approach is equivalent to standard approaches based on least-squares optimization, including Kalman filtering, except in highly non-linear regions of state space where observational noise links regimes with qualitatively different dynamics. The synchronization approach is used to calculate covariance inflation factors from parameters describing the bimodality of a one-dimensional system. The factors agree in overall magnitude with those used in operational practice on an ad hoc basis. The calculation is robust against the introduction of stochastic model error arising from unresolved scales.

Efficient numerical technique for calculating the properties of interacting dimers in the Peierls-Hubbard model

NASA Astrophysics Data System (ADS)

Sous, John; Chakraborty, Monodeep; Krems, Roman; Berciu, Mona

2017-04-01

We develop a method to compute the Green's function for two particles in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer-Heeger (SSH) model. The method is based on a variational approximation to the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy and is shown to agree with exact digaonalization calculations. We show that the properties of bipolarons arising in such models is qualitatively different from those of the well-studied Holstein bipolarons. In particular, we show that depending on the particle statistics, strongly bound bipolarons may or may not form. In the case of hard-core bosons, we demonstrate novel effects for dimers such as sharp transitions and self-trapping. In the case of soft-core particles/ spinfull fermions, we show that the mediated interactions lead to overscreeing of the bare Hubbard U repulsion resulting in the formation of strongly bound bipolarons. This work was supported by NSERC of Canada and the Stewart Blusson Quantum Matter Institute.

Evidence from machines that learn and think like people.

PubMed

Forbus, Kenneth D; Gentner, Dedre

2017-01-01

We agree with Lake et al.'s trenchant analysis of deep learning systems, including that they are highly brittle and that they need vastly more examples than do people. We also agree that human cognition relies heavily on structured relational representations. However, we differ in our analysis of human cognitive processing. We argue that (1) analogical comparison processes are central to human cognition; and (2) intuitive physical knowledge is captured by qualitative representations, rather than quantitative simulations.

Positive parity states and some electromagnetic transition properties of even-odd europium isotopes

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

Yazar, Harun Resit, E-mail: yazar@nevsehir.edu.tr

2013-06-15

The positive-parity low-spin states of even-odd Europium isotopes ({sup 151-155}Eu) were studied within the framework of the interacting boson-fermion model. The calculated positive low-spin state energy spectra of the odd Eu isotope were found to agree quite well with the experimental data. The B(E2) values were also calculated and it was found that the calculated positive-parity low-spin state energy spectra of the odd-A Eu isotopes agree quite well with the experimental data.

CIE colorimetric system fails to calculate the chroma of a Nd:YAG crystal under the fluorescent illuminant F7

NASA Astrophysics Data System (ADS)

Liu, Yan; Chen, Qinghan; Bu, Xianhui; Feng, Pingyun

2002-06-01

The rare earth element neodymium doped yttrium aluminum garnet (Nd:YAG) is a laser crystal widely used for producing laser in the infrared range. Neodymium causes many characteristic absorption peaks in the transmittance spectrum of the Nd:YAG crystal in the visible range. The crystal appears pink under daylight and incandescent light, and colorless under fluorescent light. The colorimetric calculation results of chroma under the CIE standard fluorescent illuminant F7 do not agree with the color appearance under fluorescent light. The calculated chroma values should be near zero to agree with a colorless appearance, but it is actually 11.79 in the CIELAB color space. This failure of the colorimetric calculation is caused by the color matching functions of the CIE colorimetric observers. The color matching functions do not agree with the spectral sensitivity curves of the human eye, especially the x(λ) function does not matches the spectral sensitivity curve of the long wavelength cone photoreceptors.

Performance evaluation of Al-Zahra academic medical center based on Iran balanced scorecard model.

PubMed

Raeisi, Ahmad Reza; Yarmohammadian, Mohammad Hossein; Bakhsh, Roghayeh Mohammadi; Gangi, Hamid

2012-01-01

Growth and development in any country's national health system, without an efficient evaluation system, lacks the basic concepts and tools necessary for fulfilling the system's goals. The balanced scorecard (BSC) is a technique widely used to measure the performance of an organization. The basic core of the BSC is guided by the organization's vision and strategies, which are the bases for the formation of four perspectives of BSC. The goal of this research is the performance evaluation of Al-Zahra Academic Medical Center in Isfahan University of Medical Sciences, based on Iran BSC model. This is a combination (quantitative-qualitative) research which was done at Al-Zahra Academic Medical Center in Isfahan University of Medical Sciences in 2011. The research populations were hospital managers at different levels. Sampling method was purposive sampling in which the key informed personnel participated in determining the performance indicators of hospital as the BSC team members in focused discussion groups. After determining the conceptual elements in focused discussion groups, the performance objectives (targets) and indicators of hospital were determined and sorted in perspectives by the group discussion participants. Following that, the performance indicators were calculated by the experts according to the predetermined objectives; then, the score of each indicator and the mean score of each perspective were calculated. Research findings included development of the organizational mission, vision, values, objectives, and strategies. The strategies agreed upon by the participants in the focus discussion group included five strategies, which were customer satisfaction, continuous quality improvement, development of human resources, supporting innovation, expansion of services and improving the productivity. Research participants also agreed upon four perspectives for the Al-Zahra hospital BSC. In the patients and community perspective (customer), two objectives and three indicators were agreed upon, with a mean score of 75.9%. In the internal process perspective, 4 objectives and 14 indicators were agreed upon, with a mean score of 79.37%. In the learning and growth perspective, four objectives and eight indicators were agreed upon, with a mean score of 81.11%. Finally, in the financial perspective, two objectives and five indicators were agreed upon, with a mean score of 67.15%. One way to create demand for hospital services is performance evaluation by paying close attention to all BSC perspectives, especially the non-financial perspectives such as customers and internal processes perspectives. In this study, the BSC showed the differences in performance level of the organization in different perspectives, which would assist the hospital managers improve their performance indicators. The learning and growth perspective obtained the highest score, and the financial perspective obtained the least score. Since the learning and growth perspective acts as a base for all other perspectives and they depend on it, hospitals must continuously improve the service processes and the quality of services by educating staff and updating their policies and procedures. This can increase customer satisfaction and productivity and finally improve the BSC in financial perspective.

Azimuthal Angle Dependence of HBT Radii in Au+Au Collisions at RHIC-PHENIX

NASA Astrophysics Data System (ADS)

Niida, Takafumi

Measurement of Hanbury-Brown and Twiss (HBT) interferometry with respect to the event plane have been performed in Au+Au collisions at √{sNN} = 200 GeV at PHENIX, which is a unique tool to study the spatial extent of the created matter at final state in heavy ion collisions and the detailed picture of the space-time evolution from the initial state to the final state. The Gaussian source radii was measured for charged pions and kaons with respect to 2nd-order event plane. There was a difference in final eccentricity between both species, which may imply the different freeze-out mechanism by the particle species. The pion source radii was also measured relative to 3rd-order event plane, and the azimuthal angle dependence of the radii was observed, which qualitatively agrees with the recent hydrodynamic calculation and the oscillation may be driven from the triangular flow.

Very long baseline interferometric observations of OH/IR stars

NASA Technical Reports Server (NTRS)

Reid, M. J.; Muhleman, D. O.

1975-01-01

Results are reported for spectral-line very long baseline interferometric observations of the following II OH/IR objects, which emit strong 1612-MHz OH maser radiation concentrated at two velocities: NML Cyg, R Aql, IRC+10011, IRC-10529, and OH 1837-05. The apparent angular sizes were obtained for NML Cyg and R Aql, and lower limits upon the apparent sizes were obtained for the other objects. The data for NML Cyg agree with previous size determinations and indicate that the low- and high-velocity components are separated by about 20 times their apparent size. The maser component of R Aql is calculated within a factor of two to be about 5 by 10 to the 14th power cm, although the emitting region can be significantly larger. A qualitative description is given for II OH/IR objects with late M-type Mira variable center stars and circumstellar dust shells of similar dimensions.

Evaluation of the ²³⁹Pu prompt fission neutron spectrum induced by neutrons of 500 keV and associated covariances

DOE PAGES

Neudecker, D.; Talou, P.; Kawano, T.; ...

2015-08-01

We present evaluations of the prompt fission neutron spectrum (PFNS) of ²³⁹Pu induced by 500 keV neutrons, and associated covariances. In a previous evaluation by Talou et al. 2010, surprisingly low evaluated uncertainties were obtained, partly due to simplifying assumptions in the quantification of uncertainties from experiment and model. Therefore, special emphasis is placed here on a thorough uncertainty quantification of experimental data and of the Los Alamos model predicted values entering the evaluation. In addition, the Los Alamos model was extended and an evaluation technique was employed that takes into account the qualitative differences between normalized model predicted valuesmore » and experimental shape data. These improvements lead to changes in the evaluated PFNS and overall larger evaluated uncertainties than in the previous work. However, these evaluated uncertainties are still smaller than those obtained in a statistical analysis using experimental information only, due to strong model correlations. Hence, suggestions to estimate model defect uncertainties are presented, which lead to more reasonable evaluated uncertainties. The calculated k eff of selected criticality benchmarks obtained with these new evaluations agree with each other within their uncertainties despite the different approaches to estimate model defect uncertainties. The k eff one standard deviations overlap with some of those obtained using ENDF/B-VII.1, albeit their mean values are further away from unity. Spectral indexes for the Jezebel critical assembly calculated with the newly evaluated PFNS agree with the experimental data for selected (n,γ) and (n,f) reactions, and show improvements for high-energy threshold (n,2n) reactions compared to ENDF/B-VII.1.« less

Evaluation of the 239 Pu prompt fission neutron spectrum induced by neutrons of 500 keV and associated covariances

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

Neudecker, D.; Talou, P.; Kawano, T.

2015-08-01

We present evaluations of the prompt fission neutron spectrum (PFNS) of (PU)-P-239 induced by 500 keV neutrons, and associated covariances. In a previous evaluation by Talon et al. (2010), surprisingly low evaluated uncertainties were obtained, partly due to simplifying assumptions in the quantification of uncertainties from experiment and model. Therefore, special emphasis is placed here on a thorough uncertainty quantification of experimental data and of the Los Alamos model predicted values entering the evaluation. In addition, the Los Alamos model was extended and an evaluation technique was employed that takes into account the qualitative differences between normalized model predicted valuesmore » and experimental shape data These improvements lead to changes in the evaluated PENS and overall larger evaluated uncertainties than in the previous work. However, these evaluated uncertainties are still smaller than those obtained in a statistical analysis using experimental information only, due to strong model correlations. Hence, suggestions to estimate model defect uncertainties are presented. which lead to more reasonable evaluated uncertainties. The calculated k(eff) of selected criticality benchmarks obtained with these new evaluations agree with each other within their uncertainties despite the different approaches to estimate model defect uncertainties. The k(eff) one standard deviations overlap with some of those obtained using ENDF/B-VILl, albeit their mean values are further away from unity. Spectral indexes for the Jezebel critical assembly calculated with the newly evaluated PFNS agree with the experimental data for selected (n,) and (n,f) reactions, and show improvements for highenergy threshold (n,2n) reactions compared to ENDF/B-VII.l. (C) 2015 Elsevier B.V. All rights reserved.« less

Measurements of the response function and the detection efficiency of an NE213 scintillator for neutrons between 20 and 65 MeV

NASA Astrophysics Data System (ADS)

Meigo, S.

1997-02-01

For neutrons 25, 30 and 65 MeV, the response functions and detection efficiencies of an NE213 liquid scintillator were measured. Quasi-monoenergetic neutrons produced by the 7Li(p,N 0.1) reaction were employed for the measurement and the absolute flux of incident neutrons was determined within 4% accuracy using a proton recoil telescope. Response functions and detection efficiencies calculated with the Monte Carlo codes, CECIL and SCINFUL, were compared with the measured data. It was found that response functions calculated with SCINFUL agreed better with experimental ones than those with CECIL, however, the deuteron light output used in SCINFUL was too low. The response functions calculated with a revised SCINFUL agreed with the experimental ones quite well even for the deuteron bump and peak due to the C(n,d 0) reaction. It was confirmed that the detection efficiencies calculated with the original and the revised SCINFULs agreed with the experimental data within the experimental error, while those with CECIL were about 20% higher in the energy region above 30 MeV.

Validation of vibration-dissociation coupling models in hypersonic non-equilibrium separated flows

NASA Astrophysics Data System (ADS)

Shoev, G.; Oblapenko, G.; Kunova, O.; Mekhonoshina, M.; Kustova, E.

2018-03-01

The validation of recently developed models of vibration-dissociation coupling is discussed in application to numerical solutions of the Navier-Stokes equations in a two-temperature approximation for a binary N2/N flow. Vibrational-translational relaxation rates are computed using the Landau-Teller formula generalized for strongly non-equilibrium flows obtained in the framework of the Chapman-Enskog method. Dissociation rates are calculated using the modified Treanor-Marrone model taking into account the dependence of the model parameter on the vibrational state. The solutions are compared to those obtained using traditional Landau-Teller and Treanor-Marrone models, and it is shown that for high-enthalpy flows, the traditional and recently developed models can give significantly different results. The computed heat flux and pressure on the surface of a double cone are in a good agreement with experimental data available in the literature on low-enthalpy flow with strong thermal non-equilibrium. The computed heat flux on a double wedge qualitatively agrees with available data for high-enthalpy non-equilibrium flows. Different contributions to the heat flux calculated using rigorous kinetic theory methods are evaluated. Quantitative discrepancy of numerical and experimental data is discussed.

Anomalous Mössbauer fraction in small magnetic particles due to magnetostriction

NASA Astrophysics Data System (ADS)

Mohie-Eldin, M.-E. Y.; Gunther, L.

1993-10-01

The biological molecule ferritin and its proven synthetic counterpart polysaccharide iron complex (PIC) have been shown to contain small (< 100 Å in diameter) antiferrimagnetic cores at their centers. Mössbauer studies of these molecules have revealed an anomalous drop in the Mössbauer fraction (ƒ-factor) as the temperature rises above 30 K for mammalian ferritin and 60 K for PIC. Above the blocking temperature, superparamagnetic relaxation results in the disappearance of hyperfine splitting. Data that are treated with FFT procedures to eliminate the thickness effect still exhibit this anomaly. We have investigated the effect of superparamagnetic relaxation on the ƒ-factor. Spin-lattice relaxation was excluded based upon a calculation of the rate of energy transfer from the spin system to the lattice. We have found the following process as a plausible explanation of the anomaly: Superparamagnetic relaxation brings about a dynamical displacement of the Mössbauer nucleus through magnetostriction. These displacements produce a Doppler broadening of the Mössbauer spectrum that reduces the apparent ƒ-factor. The temperature dependence of the theoretically calculated ƒ-factor agrees qualitatively with experiment. Finally, there is semi-quantitative agreement if the as yet unknown dimensionless magnetostriction constant were to be on the order of 10 -3.

Analysis of performance degradation in an electron heating dominant H-mode plasma after ECRH termination in EAST

NASA Astrophysics Data System (ADS)

Du, Hongfei; Ding, Siye; Chen, Jiale; Wang, Yifeng; Lian, Hui; Xu, Guosheng; Zhai, Xuemei; Liu, Haiqing; Zang, Qing; Lyu, Bo; Duan, Yanmin; Qian, Jinping; Gong, Xianzu

2018-06-01

In recent EAST experiments, significant performance degradation accompanied by a decrease of internal inductance is observed in an electron heating dominant H-mode plasma after the electron cyclotron resonance heating termination. The lower hybrid wave (LHW) deposition and effective electron heat diffusivity are calculated to explain this phenomenon. Analysis shows that the changes of LHW heating deposition rather than the increase of transport are responsible for the significant decrease in energy confinement (). The reason why the confinement degradation occurred on a long time scale could be attributed to both good local energy confinement in the core and also the dependence of LHW deposition on the magnetic shear. The electron temperature profile shows weaker stiffness in near axis region where electron heating is dominant, compared to that in large radius region. Unstable electron modes from low to high k in the core plasma have been calculated in the linear GYRO simulations, which qualitatively agree with the experimental observation. This understanding of the plasma performance degradation mechanism will help to find ways of improving the global confinement in the radio-frequency dominant scenario in EAST.

Sound propagation in light-modulated carbon nanosponge suspensions

NASA Astrophysics Data System (ADS)

Zhou, W.; Tiwari, R. P.; Annamalai, R.; Sooryakumar, R.; Subramaniam, V.; Stroud, D.

2009-03-01

Single-walled carbon nanotube bundles dispersed in a highly polar fluid are found to agglomerate into a porous structure when exposed to low levels of laser radiation. The phototunable nanoscale porous structures provide an unusual way to control the acoustic properties of the suspension. Despite the high sound speed of the nanotubes, the measured speed of longitudinal-acoustic waves in the suspension decreases sharply with increasing bundle concentration. Two possible explanations for this reduction in sound speed are considered. One is simply that the sound speed decreases because of fluid heat induced by laser light absorption by the carbon nanotubes. The second is that this decrease results from the smaller sound velocity of fluid confined in a porous medium. Using a simplified description of convective heat transport, we estimate that the increase in temperature is too small to account for the observed decrease in sound velocity. To test the second possible explanation, we calculate the sound velocity in a porous medium, using a self-consistent effective-medium approximation. The results of this calculation agree qualitatively with experiment. In this case, the observed sound wave would be the analog of the slow compressional mode of porous solids at a structural length scale of order of 100 nm.

Aperture excited dielectric antennas

NASA Technical Reports Server (NTRS)

Crosswell, W. F.; Chatterjee, J. S.; Mason, V. B.; Tai, C. T.

1974-01-01

The results of a comprehensive experimental and theoretical study of the effect of placing dielectric objects over the aperture of waveguide antennas are presented. Experimental measurements of the radiation patterns, gain, impedance, near-field amplitude, and pattern and impedance coupling between pairs of antennas are given for various Plexiglas shapes, including the sphere and the cube, excited by rectangular, circular, and square waveguide feed apertures. The waveguide excitation of a dielectric sphere is modeled using the Huygens' source, and expressions for the resulting electric fields, directivity, and efficiency are derived. Calculations using this model show good overall agreement with experimental patterns and directivity measurements. The waveguide under an infinite dielectric slab is used as an impedance model. Calculations using this model agree qualitatively with the measured impedance data. It is concluded that dielectric loaded antennas such as the waveguide excited sphere, cube, or sphere-cylinder can produce directivities in excess of that obtained by a uniformly illuminated aperture of the same cross section, particularly for dielectric objects with dimensions of 2 wavelengths or less. It is also shown that for certain configurations coupling between two antennas of this type is less than that for the same antennas without dielectric loading.

Inferring thermodynamic stability relationship of polymorphs from melting data.

PubMed

Yu, L

1995-08-01

This study investigates the possibility of inferring the thermodynamic stability relationship of polymorphs from their melting data. Thermodynamic formulas are derived for calculating the Gibbs free energy difference (delta G) between two polymorphs and its temperature slope from mainly the temperatures and heats of melting. This information is then used to estimate delta G, thus relative stability, at other temperatures by extrapolation. Both linear and nonlinear extrapolations are considered. Extrapolating delta G to zero gives an estimation of the transition (or virtual transition) temperature, from which the presence of monotropy or enantiotropy is inferred. This procedure is analogous to the use of solubility data measured near the ambient temperature to estimate a transition point at higher temperature. For several systems examined, the two methods are in good agreement. The qualitative rule introduced this way for inferring the presence of monotropy or enantiotropy is approximately the same as The Heat of Fusion Rule introduced previously on a statistical mechanical basis. This method is applied to 96 pairs of polymorphs from the literature. In most cases, the result agrees with the previous determination. The deviation of the calculated transition temperatures from their previous values (n = 18) is 2% on average and 7% at maximum.

Rotamer-Specific Photoisomerization of Difluorostilbenes from Transient Absorption and Transient Raman Spectroscopy.

PubMed

Quick, M; Dobryakov, A L; Ioffe, I N; Berndt, F; Mahrwald, R; Ernsting, N P; Kovalenko, S A

2018-01-25

Photoisomerization of 2,2'-, 3,3'-, and 4,4'-difluorostilbene (F2, F3, F4, respectively) in n-hexane, perfluoro-n-hexane, and acetonitrile is studied with broadband transient absorption (TA) and femtosecond stimulated Raman (FSR) spectroscopy and by DFT/TDDFT calculations. F2 and F3 possess three rotamers (rotational isomers) each, while F4 has one single conformation only. These differences are reflected in TA and FSR spectra. Thus F4 reveals a monoexponential decay of TA with τ 1 = 172 ps in n-hexane, as expected for a single species. For F2 and F3, the decays are biexponential in all solvents, corresponding to two distinctly discerned rotamers or rotamer fractions. Specifically, for F2 in n-hexane, τ 1 = 357 ps (83%) and τ 2 = 62 ps (17%), and for F3 in the same solvent, τ 1 = 222 ps (57%), and τ 2 = 81 ps (43%). The weights in brackets agree with theoretically estimated ground-state abundances of the rotamers. Furthermore, a global fit of the TA and FSR data allows us to extract the spectra of the pure rotamers. The Raman spectra of S 0 and S 1 are in qualitative agreement with calculations.

Electronic structure of the benzene dimer cation

NASA Astrophysics Data System (ADS)

Pieniazek, Piotr A.; Krylov, Anna I.; Bradforth, Stephen E.

2007-07-01

The benzene and benzene dimer cations are studied using the equation-of-motion coupled-cluster model with single and double substitutions for ionized systems. The ten lowest electronic states of the dimer at t-shaped, sandwich, and displaced sandwich configurations are described and cataloged based on the character of the constituent fragment molecular orbitals. The character of the states, bonding patterns, and important features of the electronic spectrum are explained using qualitative dimer molecular orbital linear combination of fragment molecular orbital framework. Relaxed ground state geometries are obtained for all isomers. Calculations reveal that the lowest energy structure of the cation has a displaced sandwich structure and a binding energy of 20kcal/mol, while the t-shaped isomer is 6kcal/mol higher. The calculated electronic spectra agree well with experimental gas phase action spectra and femtosecond transient absorption in liquid benzene. Both sandwich and t-shaped structures feature intense charge resonance bands, whose location is very sensitive to the interfragment distance. Change in the electronic state ordering was observed between σ and πu states, which correlate to the B˜ and C˜ bands of the monomer, suggesting a reassignment of the local excitation peaks in the gas phase experimental spectrum.

What Value Can Qualitative Research Add to Quantitative Research Design? An Example From an Adolescent Idiopathic Scoliosis Trial Feasibility Study.

PubMed

Toye, Francine; Williamson, Esther; Williams, Mark A; Fairbank, Jeremy; Lamb, Sarah E

2016-08-09

Using an example of qualitative research embedded in a non-surgical feasibility trial, we explore the benefits of including qualitative research in trial design and reflect on epistemological challenges. We interviewed 18 trial participants and used methods of Interpretive Phenomenological Analysis. Our findings demonstrate that qualitative research can make a valuable contribution by allowing trial stakeholders to see things from alternative perspectives. Specifically, it can help to make specific recommendations for improved trial design, generate questions which contextualize findings, and also explore disease experience beyond the trial. To make the most out of qualitative research embedded in quantitative design it would be useful to (a) agree specific qualitative study aims that underpin research design, (b) understand the impact of differences in epistemological truth claims, (c) provide clear thematic interpretations for trial researchers to utilize, and (d) include qualitative findings that explore experience beyond the trial setting within the impact plan. © The Author(s) 2016.

Fluctuations and correlations of net baryon number, electric charge, and strangeness: A comparison of lattice QCD results with the hadron resonance gas model

NASA Astrophysics Data System (ADS)

Bazavov, A.; Bhattacharya, Tanmoy; DeTar, C. E.; Ding, H.-T.; Gottlieb, Steven; Gupta, Rajan; Hegde, P.; Heller, Urs M.; Karsch, F.; Laermann, E.; Levkova, L.; Mukherjee, Swagato; Petreczky, P.; Schmidt, Christian; Soltz, R. A.; Soeldner, W.; Sugar, R.; Vranas, Pavlos M.

2012-08-01

We calculate the quadratic fluctuations of net baryon number, electric charge and strangeness as well as correlations among these conserved charges in (2+1)-flavor lattice QCD at zero chemical potential. Results are obtained using calculations with tree-level improved gauge and the highly improved staggered quark actions with almost physical light and strange quark masses at three different values of the lattice cutoff. Our choice of parameters corresponds to a value of 160 MeV for the lightest pseudoscalar Goldstone mass and a physical value of the kaon mass. The three diagonal charge susceptibilities and the correlations among conserved charges have been extrapolated to the continuum limit in the temperature interval 150MeV≤T≤250MeV. We compare our results with the hadron resonance gas (HRG) model calculations and find agreement with HRG model results only for temperatures T≲150MeV. We observe significant deviations in the temperature range 160MeV≲T≲170MeV and qualitative differences in the behavior of the three conserved charge sectors. At T≃160MeV quadratic net baryon number fluctuations in QCD agree with HRG model calculations, while the net electric charge fluctuations in QCD are about 10% smaller and net strangeness fluctuations are about 20% larger. These findings are relevant to the discussion of freeze-out conditions in relativistic heavy ion collisions.

Performance evaluation of Al-Zahra academic medical center based on Iran balanced scorecard model

PubMed Central

Raeisi, Ahmad Reza; Yarmohammadian, Mohammad Hossein; Bakhsh, Roghayeh Mohammadi; Gangi, Hamid

2012-01-01

Background: Growth and development in any country's national health system, without an efficient evaluation system, lacks the basic concepts and tools necessary for fulfilling the system's goals. The balanced scorecard (BSC) is a technique widely used to measure the performance of an organization. The basic core of the BSC is guided by the organization's vision and strategies, which are the bases for the formation of four perspectives of BSC. The goal of this research is the performance evaluation of Al-Zahra Academic Medical Center in Isfahan University of Medical Sciences, based on Iran BSC model. Materials and Methods: This is a combination (quantitative–qualitative) research which was done at Al-Zahra Academic Medical Center in Isfahan University of Medical Sciences in 2011. The research populations were hospital managers at different levels. Sampling method was purposive sampling in which the key informed personnel participated in determining the performance indicators of hospital as the BSC team members in focused discussion groups. After determining the conceptual elements in focused discussion groups, the performance objectives (targets) and indicators of hospital were determined and sorted in perspectives by the group discussion participants. Following that, the performance indicators were calculated by the experts according to the predetermined objectives; then, the score of each indicator and the mean score of each perspective were calculated. Results: Research findings included development of the organizational mission, vision, values, objectives, and strategies. The strategies agreed upon by the participants in the focus discussion group included five strategies, which were customer satisfaction, continuous quality improvement, development of human resources, supporting innovation, expansion of services and improving the productivity. Research participants also agreed upon four perspectives for the Al-Zahra hospital BSC. In the patients and community perspective (customer), two objectives and three indicators were agreed upon, with a mean score of 75.9%. In the internal process perspective, 4 objectives and 14 indicators were agreed upon, with a mean score of 79.37%. In the learning and growth perspective, four objectives and eight indicators were agreed upon, with a mean score of 81.11%. Finally, in the financial perspective, two objectives and five indicators were agreed upon, with a mean score of 67.15%. Conclusion: One way to create demand for hospital services is performance evaluation by paying close attention to all BSC perspectives, especially the non-financial perspectives such as customers and internal processes perspectives. In this study, the BSC showed the differences in performance level of the organization in different perspectives, which would assist the hospital managers improve their performance indicators. The learning and growth perspective obtained the highest score, and the financial perspective obtained the least score. Since the learning and growth perspective acts as a base for all other perspectives and they depend on it, hospitals must continuously improve the service processes and the quality of services by educating staff and updating their policies and procedures. This can increase customer satisfaction and productivity and finally improve the BSC in financial perspective. PMID:23555104

Learning Community Assessment 101--Best Practices

ERIC Educational Resources Information Center

Huerta, Juan Carlos; Hansen, Michele J.

2013-01-01

Good assessment is part of all good learning communities, and this article provides a useful set of best practices for learning community assessment planning: (1) articulating agreed-upon learning community program goals; (2) identifying the purpose of assessment (e.g., summative or formative); (3) employing qualitative and quantitative assessment…

Calculation of conductivities and currents in the ionosphere

NASA Technical Reports Server (NTRS)

Kirchhoff, V. W. J. H.; Carpenter, L. A.

1975-01-01

Formulas and procedures to calculate ionospheric conductivities are summarized. Ionospheric currents are calculated using a semidiurnal E-region neutral wind model and electric fields from measurements at Millstone Hill. The results agree well with ground based magnetogram records for magnetic quiet days.

Evaluation of students' experience with Problem-based Learning (PBL) applied at the College of Medicine, Al-Jouf University, Saudi Arabia.

PubMed

Alduraywish, Abdulrahman Abdulwahab; Mohager, Mazin Omer; Alenezi, Mohammed Jayed; Nail, Abdelsalam Mohammed; Aljafari, Alfatih Saifudinn

2017-12-01

To evaluate the students' experience with problem-based learning. This cross-sectional, qualitative study was conducted at the College of Medicine, Al Jouf University, Sakakah, Saudi Arabia, in October 2015, and comprised medical students of the 1st to 5th levels. Interviews were conducted using Students' Course Experience Questionnaire. The questionnaire contained 37 questions covering six evaluative categories: appropriate assessment, appropriate workload, clear goals and standards, generic skills, good teaching, and overall satisfaction. The questionnaire follows the Likert's scale model. Mean values were interpreted as: >2.5= at least disagree, 2.5->3= neither/nor (uncertain), and 3 or more= at least agree. Of the 170 respondents, 72(42.7%) agreed that there was an appropriate assessment accompanied with the problem-based learning. Also, 107(63.13%) students agreed that there was a heavy workload on them. The goal and standards of the course were clear for 71(42.35%) students, 104(61.3%) agreed that problem-based learning improved their generic skills, 65(38.07%) agreed the teaching was good and 82(48.08%) students showed overall satisfaction. The students were satisfied with their experience with the problem-based learning.

Students' Experience in a General Chemistry Cooperative Problem Based Laboratory

ERIC Educational Resources Information Center

Sandi-Urena, Santiago; Cooper, Melanie M.; Gatlin, Todd A.; Bhattacharyya, Gautam

2011-01-01

Most educators and scientists would agree that science laboratory instruction has the potential of developing science practices fundamental to achieving scientific literacy. However, there is scant evidence to support that this potential is realized, particularly in tertiary level education. This paper reports qualitative results from a sequential…

Handsheet formation and mechanical testing via fiber-level simulations

Treesearch

Leonard H. Switzer; Daniel J. Klingenberg; C. Tim Scott

2004-01-01

A fiber model and simulation method are employed to investigate the mechanical response of planar fiber networks subjected to elongational deformation. The simulated responses agree qualitatively with numerous experimental observations. suggesting that such simulation methods may be useful for probing the relationships between fiber properties and interactions and the...

Motivations of Volunteer Leaders in an Extension Exercise Program

ERIC Educational Resources Information Center

Washburn, Lisa T.; Cornell, Carol E.; Traywick, LaVona; Felix, Holly C.; Phillips, Martha

2015-01-01

This article describes findings from a qualitative study of volunteer leaders in the StrongWomen strength training program in Arkansas. The study explored reasons volunteers initially agreed to serve, perceptions of volunteer role, and motivations for continuing to lead strength training groups long-term. Findings suggest a combination of factors…

Mechanism of oil bank formation, coalescence in porous media and emulsion and foam stability. Quarterly research progress report, July 1, 1984-September 30, 1984

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

Wasan, D.T.

The relative permeability model for two phase flow in porous media (Wasan 1983; Ramakrishnan and Wasan 1984) provides the necessary fractional flow curves at a given capillary number. These curves can be utilized in modeling both enhanced secondary and tertiary recovery processes. Important parameters in the fractional flow curves of our relative permeability model are the residual wetting and nonwetting phase saturations in a low capillary number flooding process. To understand, what constitutes the residual saturations, this quarter we have studied the displacement of one incompressible fluid by another in a porous medium using the network representation. The Bernoulli percolationmore » model for an infinite lattice graph is utilized in the interpretation of the capillary behavior of the medium, which ultimately determines residual saturations. The calculated capillary pressure-saturation relationship using Bethe lattice results agrees qualitatively with experimental data. 4 references, 2 figures.« less

Strain effects on the work function of an organic semiconductor

PubMed Central

Wu, Yanfei; Chew, Annabel R.; Rojas, Geoffrey A.; Sini, Gjergji; Haugstad, Greg; Belianinov, Alex; Kalinin, Sergei V.; Li, Hong; Risko, Chad; Brédas, Jean-Luc; Salleo, Alberto; Frisbie, C. Daniel

2016-01-01

Establishing fundamental relationships between strain and work function (WF) in organic semiconductors is important not only for understanding electrical properties of organic thin films, which are subject to both intrinsic and extrinsic strains, but also for developing flexible electronic devices. Here we investigate tensile and compressive strain effects on the WF of rubrene single crystals. Mechanical strain induced by thermal expansion mismatch between the substrate and rubrene is quantified by X-ray diffraction. The corresponding WF change is measured by scanning Kelvin probe microscopy. The WF of rubrene increases (decreases) significantly with in-plane tensile (compressive) strain, which agrees qualitatively with density functional theory calculations. An elastic-to-plastic transition, characterized by a steep rise of the WF, occurs at ∼0.05% tensile strain along the rubrene π-stacking direction. The results provide the first concrete link between mechanical strain and WF of an organic semiconductor and have important implications for understanding the connection between structural and electronic disorder in soft organic electronic materials. PMID:26831362

Strain effects on the work function of an organic semiconductor

NASA Astrophysics Data System (ADS)

Wu, Yanfei; Chew, Annabel R.; Rojas, Geoffrey A.; Sini, Gjergji; Haugstad, Greg; Belianinov, Alex; Kalinin, Sergei V.; Li, Hong; Risko, Chad; Brédas, Jean-Luc; Salleo, Alberto; Frisbie, C. Daniel

2016-02-01

Establishing fundamental relationships between strain and work function (WF) in organic semiconductors is important not only for understanding electrical properties of organic thin films, which are subject to both intrinsic and extrinsic strains, but also for developing flexible electronic devices. Here we investigate tensile and compressive strain effects on the WF of rubrene single crystals. Mechanical strain induced by thermal expansion mismatch between the substrate and rubrene is quantified by X-ray diffraction. The corresponding WF change is measured by scanning Kelvin probe microscopy. The WF of rubrene increases (decreases) significantly with in-plane tensile (compressive) strain, which agrees qualitatively with density functional theory calculations. An elastic-to-plastic transition, characterized by a steep rise of the WF, occurs at ~0.05% tensile strain along the rubrene π-stacking direction. The results provide the first concrete link between mechanical strain and WF of an organic semiconductor and have important implications for understanding the connection between structural and electronic disorder in soft organic electronic materials.

Strain effects on the work function of an organic semiconductor.

PubMed

Wu, Yanfei; Chew, Annabel R; Rojas, Geoffrey A; Sini, Gjergji; Haugstad, Greg; Belianinov, Alex; Kalinin, Sergei V; Li, Hong; Risko, Chad; Brédas, Jean-Luc; Salleo, Alberto; Frisbie, C Daniel

2016-02-01

Establishing fundamental relationships between strain and work function (WF) in organic semiconductors is important not only for understanding electrical properties of organic thin films, which are subject to both intrinsic and extrinsic strains, but also for developing flexible electronic devices. Here we investigate tensile and compressive strain effects on the WF of rubrene single crystals. Mechanical strain induced by thermal expansion mismatch between the substrate and rubrene is quantified by X-ray diffraction. The corresponding WF change is measured by scanning Kelvin probe microscopy. The WF of rubrene increases (decreases) significantly with in-plane tensile (compressive) strain, which agrees qualitatively with density functional theory calculations. An elastic-to-plastic transition, characterized by a steep rise of the WF, occurs at ∼0.05% tensile strain along the rubrene π-stacking direction. The results provide the first concrete link between mechanical strain and WF of an organic semiconductor and have important implications for understanding the connection between structural and electronic disorder in soft organic electronic materials.

Ionic rotational branching ratios in resonant enhanced multiphoton ionization of NO via the A2Sigma(+)(3s sigma) and D2Sigma(+)(3p sigma) states

NASA Technical Reports Server (NTRS)

Rudolph, H.; Mckoy, V.; Dixit, S. N.; Huo, W. M.

1988-01-01

Results are presented for the rotationally resolved photoelectron spectra resulting from a (2 + 1) one-color resonant enhanced multiphoton ionization (REMPI) of NO via the rotationally clean S21(11.5) and mixed S11(15.5) + R21(15.5) branches of the 0-0 transition in the D-X band. The calculations were done in the fixed-nuclei frozen core approximation. The resulting photoionization spectra, convoluted with a Lorentzian detection function, agree qualitatively with experimental results of Viswanathan et al. (1986) and support their conclusion that the nonspherical nature of the molecular potential creates a substantial l-mixing in the continuum, which in turn leads to the intense Delta N = 0 peak. The rather strong photoelectron energy dependence of the rotational branching ratios of the D 2Sigma(+) S21(11.5) line was investigated and compared to the weak energy dependence of the A 2Sigma(+) R22(21.5) line.

Strain effects on the work function of an organic semiconductor

DOE PAGES

Wu, Yanfei; Chew, Annabel R.; Rojas, Geoffrey A.; ...

2016-02-01

Establishing fundamental relationships between strain and work function (WF) in organic semiconductors is important not only for understanding the electrical properties of organic thin films, which are subject to both intrinsic and extrinsic strains, but also for developing flexible electronic devices. Here we investigate tensile and compressive strain effects on the WF of rubrene single crystals. Mechanical strain induced by thermal expansion mismatch between the substrate and rubrene is quantified by X-ray diffraction. The corresponding WF change is measured by scanning Kelvin probe microscopy. The WF of rubrene increases (decreases) significantly with in-plane tensile (compressive) strain, which agrees qualitatively withmore » density functional theory calculations. An elastic-to-plastic transition, characterized by a steep rise of the WF, occurs at ~0.05% tensile strain along the rubrene -stacking direction. The results provide the first concrete link between mechanical strain and the WF of an organic semiconductor and have important implications for understanding the connection between structural and electronic disorder (charge traps) in soft organic electronic materials.« less

Electron distributions upstream of the Comet Halley bow shock - Evidence for adiabatic heating

NASA Technical Reports Server (NTRS)

Larson, D. E.; Anderson, K. A.; Lin, R. P.; Carlson, C. W.; Reme, H.; Glassmeier, K. H.; Neubauer, F. M.

1992-01-01

Three-dimensional plasma electron (22 eV to 30 keV) observations upstream of Comet Halley bow shock, obtained by the RPA-1 COPERNIC (Reme Plasma Analyzer - Complete Positive Ion, Electron and Ram Negative Ion Measurements near Comet Halley) experiment on the Giotto spacecraft are reported. Besides electron distributions typical of the undisturbed solar wind and backstreaming electrons observed when the magnetic field line intersects the cometary bow shock, a new type of distribution, characterized by enhanced low energy (less than 100 eV) flux which peaks at 90-deg pitch angles is found. These are most prominent when the spacecraft is on field lines which pass close to but are not connected to the bow shock. The 90-deg pitch angle electrons appear to have been adiabatically heated by the increase in the magnetic field strength resulting from the compression of the upstream solar wind plasma by the cometary mass loading. A model calculation of this effect which agrees qualitatively with the observed 90-deg flux enhancements is presented.

Structure of the charge density wave in cuprate superconductors: Lessons from NMR

NASA Astrophysics Data System (ADS)

Atkinson, W. A.; Ufkes, S.; Kampf, A. P.

2018-03-01

Using a mix of numerical and analytic methods, we show that recent NMR 17O measurements provide detailed information about the structure of the charge-density wave (CDW) phase in underdoped YBa2Cu3O6 +x . We perform Bogoliubov-de Gennes (BdG) calculations of both the local density of states and the orbitally resolved charge density, which are closely related to the magnetic and electric quadrupole contributions to the NMR spectrum, using a microscopic model that was shown previously to agree closely with x-ray experiments. The BdG results reproduce qualitative features of the experimental spectrum extremely well. These results are interpreted in terms of a generic "hot-spot" model that allows one to trace the origins of the NMR line shapes. We find that four quantities—the orbital character of the Fermi surface at the hot spots, the Fermi surface curvature at the hot spots, the CDW correlation length, and the magnitude of the subdominant CDW component—are key in determining the line shapes.

A Validated All-Pressure Fluid Drop Model and Lewis Number Effects for a Binary Mixture

NASA Technical Reports Server (NTRS)

Harstad, K.; Bellan, J.

1999-01-01

The differences between subcritical liquid drop and supercritical fluid drop behavior are discussed. Under subcritical, evaporative high emission rate conditions, a film layer is present in the inner part of the drop surface which contributes to the unique determination of the boundary conditions; it is this film layer which contributes to the solution's convective-diffusive character. In contrast, under supercritical condition as the boundary conditions contain a degree of arbitrariness due to the absence of a surface, and the solution has then a purely diffusive character. Results from simulations of a free fluid drop under no-gravity conditions are compared to microgravity experimental data from suspended, large drop experiments at high, low and intermediary temperatures and in a range of pressures encompassing the sub-and supercritical regime. Despite the difference between the conditions of the simulations and experiments (suspension vs. free floating), the time rate of variation of the drop diameter square is remarkably well predicted in the linear curve regime. The drop diameter is determined in the simulations from the location of the maximum density gradient, and agrees well with the data. It is also shown that the classical calculation of the Lewis number gives qualitatively erroneous results at supercritical conditions, but that an effective Lewis number previously defined gives qualitatively correct estimates of the length scales for heat and mass transfer at all pressures.

Real-time global MHD simulation of the solar wind interaction with the earth's magnetosphere

NASA Astrophysics Data System (ADS)

Shimazu, H.; Tanaka, T.; Fujita, S.; Nakamura, M.; Obara, T.

We have developed a real-time global MHD simulation of the solar wind interaction with the earth s magnetosphere By adopting the real-time solar wind parameters including the IMF observed routinely by the ACE spacecraft responses of the magnetosphere are calculated with the MHD code We adopted the modified spherical coordinates and the mesh point numbers for this simulation are 56 58 and 40 for the r theta and phi direction respectively The simulation is carried out routinely on the super computer system NEC SX-6 at National Institute of Information and Communications Technology Japan The visualized images of the magnetic field lines around the earth pressure distribution on the meridian plane and the conductivity of the polar ionosphere can be referred to on the Web site http www nict go jp dk c232 realtime The results show that various magnetospheric activities are almost reproduced qualitatively They also give us information how geomagnetic disturbances develop in the magnetosphere in relation with the ionosphere From the viewpoint of space weather the real-time simulation helps us to understand the whole image in the current condition of the magnetosphere To evaluate the simulation results we compare the AE index derived from the simulation and observations In the case of isolated substorms the indices almost agreed well in both timing and intensities In other cases the simulation can predict general activities although the exact timing of the onset of substorms and intensities did not always agree By analyzing

Results of a Neutronic Simulation of HTR-Proteus Core 4.2 using PEBBED and other INL Reactor Physics Tools: FY-09 Report

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

Hans D. Gougar

The Idaho National Laboratory’s deterministic neutronics analysis codes and methods were applied to the computation of the core multiplication factor of the HTR-Proteus pebble bed reactor critical facility. A combination of unit cell calculations (COMBINE-PEBDAN), 1-D discrete ordinates transport (SCAMP), and nodal diffusion calculations (PEBBED) were employed to yield keff and flux profiles. Preliminary results indicate that these tools, as currently configured and used, do not yield satisfactory estimates of keff. If control rods are not modeled, these methods can deliver much better agreement with experimental core eigenvalues which suggests that development efforts should focus on modeling control rod andmore » other absorber regions. Under some assumptions and in 1D subcore analyses, diffusion theory agrees well with transport. This suggests that developments in specific areas can produce a viable core simulation approach. Some corrections have been identified and can be further developed, specifically: treatment of the upper void region, treatment of inter-pebble streaming, and explicit (multiscale) transport modeling of TRISO fuel particles as a first step in cross section generation. Until corrections are made that yield better agreement with experiment, conclusions from core design and burnup analyses should be regarded as qualitative and not benchmark quality.« less

Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations

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

Belyaev, Andrey K., E-mail: belyaev@herzen.spb.ru; Domcke, Wolfgang, E-mail: wolfgang.domcke@ch.tum.de; Lasser, Caroline, E-mail: classer@ma.tum.de

The Landau–Zener (LZ) type classical-trajectory surface-hopping algorithm is applied to the nonadiabatic nuclear dynamics of the ammonia cation after photoionization of the ground-state neutral molecule to the excited states of the cation. The algorithm employs a recently proposed formula for nonadiabatic LZ transition probabilities derived from the adiabatic potential energy surfaces. The evolution of the populations of the ground state and the two lowest excited adiabatic states is calculated up to 200 fs. The results agree well with quantum simulations available for the first 100 fs based on the same potential energy surfaces. Three different time scales are detected formore » the nuclear dynamics: Ultrafast Jahn–Teller dynamics between the excited states on a 5 fs time scale; fast transitions between the excited state and the ground state within a time scale of 20 fs; and relatively slow partial conversion of a first-excited-state population to the ground state within a time scale of 100 fs. Beyond 100 fs, the adiabatic electronic populations are nearly constant due to a dynamic equilibrium between the three states. The ultrafast nonradiative decay of the excited-state populations provides a qualitative explanation of the experimental evidence that the ammonia cation is nonfluorescent.« less

Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

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

Zhang, Yubo; Zhang, Jiawei; Wang, Youwei

Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise in a wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu d electrons. Density functional theory (DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gap systems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternative to more elaborate theory such as the GW approximation for fast materials screening and predictions. However, straightforward applications of themore » mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized d electrons. We show that combining the promise of mBJ potential and the spirit of the well-established DFT + U method leads to a much improved description of the electronic structures, including the most challenging narrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculated using the mBJ + U method shows that the results agree with reliable values to within ±0.2 eV.« less

Effects of neutral distribution and external magnetic field on plasma momentum in electrodeless plasma thrusters

NASA Astrophysics Data System (ADS)

Takase, Kazuki; Takahashi, Kazunori; Takao, Yoshinori

2018-02-01

The effects of neutral distribution and an external magnetic field on plasma distribution and thruster performance are numerically investigated using a particle-in-cell simulation with Monte Carlo collisions (PIC-MCC) and the direct simulation Monte Carlo (DSMC) method. The modeled thruster consists of a quartz tube 1 cm in diameter and 3 cm in length, where a double-turn rf loop antenna is wound at the center of the tube and a solenoid is placed between the loop antenna and the downstream tube exit. A xenon propellant is introduced from both the upstream and downstream sides of the thruster, and the flow rates are varied while maintaining the total gas flow rate of 30 μg/s. The PIC-MCC calculations have been conducted using the neutral distribution obtained from the DSMC calculations, which were applied with different strengths of the magnetic field. The numerical results show that both the downstream gas injection and the external magnetic field with a maximum strength near the thruster exit lead to a shift of the plasma density peak from the upstream to the downstream side. Consequently, a larger total thrust is obtained when increasing the downstream gas injection and the magnetic field strength, which qualitatively agrees with a previous experiment using a helicon plasma source.

Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory.

PubMed

Meisner, Jan; Markmeyer, Max N; Bohner, Matthias U; Kästner, Johannes

2017-08-30

Atom tunneling in the hydrogen atom transfer reaction of the 2,4,6-tri-tert-butylphenyl radical to 3,5-di-tert-butylneophyl, which has a short but strongly curved reaction path, was investigated using instanton theory. We found the tunneling path to deviate qualitatively from the classical intrinsic reaction coordinate, the steepest-descent path in mass-weighted Cartesian coordinates. To perform that comparison, we implemented a new variant of the predictor-corrector algorithm for the calculation of the intrinsic reaction coordinate. We used the reaction force analysis method as a means to decompose the reaction barrier into structural and electronic components. Due to the narrow energy barrier, atom tunneling is important in the abovementioned reaction, even above room temperature. Our calculated rate constants between 350 K and 100 K agree well with experimental values. We found a H/D kinetic isotope effect of almost 10 6 at 100 K. Tunneling dominates the protium transfer below 400 K and the deuterium transfer below 300 K. We compared the lengths of the tunneling path and the classical path for the hydrogen atom transfer in the reaction HCl + Cl and quantified the corner cutting in this reaction. At low temperature, the tunneling path is about 40% shorter than the classical path.

Vibration characteristics of walls and a plate glass window representative of those of a wood-frame house

NASA Technical Reports Server (NTRS)

Carden, H. D.

1979-01-01

Mechanical excitation was used, and measurements of acceleration response, natural frequencies, and nodal patterns were performed. Results indicate that the wall sections and the complete wall did not act as a unit in responding to sinusoidal vibration inputs. Calculated frequencies of the components that account for this independent behavior of the studs and face sheets agreed resonably well with experimental frequencies. Experimental vibrations of the plate glass window agreed with the calculated behavior, and responses of the window exposed to airplane flyover noise were readily correlated with the test results.

The polarization of continuum radiation in sunspots. I - Rayleigh and Thomson scattering

NASA Technical Reports Server (NTRS)

Finn, G. D.; Jefferies, J. T.

1974-01-01

Expressions are derived for the Stokes parameters of light scattered by a layer of free electrons and hydrogen atoms in a sunspot. A physically reasonable sunspot model was found so that the direction of the calculated linear polarization agrees reasonably with observations. The magnitude of the calculated values of the linear polarization agrees generally with values observed in the continuum at 5830 A. Circular polarization in the continuum also accompanies electron scattering in spot regions; however for commonly accepted values of the longitudinal magnetic field, the predicted circular polarization is much smaller than observed.

Evaluation and optimisation of phenomenological multi-step soot model for spray combustion under diesel engine-like operating conditions

NASA Astrophysics Data System (ADS)

Pang, Kar Mun; Jangi, Mehdi; Bai, Xue-Song; Schramm, Jesper

2015-05-01

In this work, a two-dimensional computational fluid dynamics study is reported of an n-heptane combustion event and the associated soot formation process in a constant volume combustion chamber. The key interest here is to evaluate the sensitivity of the chemical kinetics and submodels of a semi-empirical soot model in predicting the associated events. Numerical computation is performed using an open-source code and a chemistry coordinate mapping approach is used to expedite the calculation. A library consisting of various phenomenological multi-step soot models is constructed and integrated with the spray combustion solver. Prior to the soot modelling, combustion simulations are carried out. Numerical results show that the ignition delay times and lift-off lengths exhibit good agreement with the experimental measurements across a wide range of operating conditions, apart from those in the cases with ambient temperature lower than 850 K. The variation of the soot precursor production with respect to the change of ambient oxygen levels qualitatively agrees with that of the conceptual models when the skeletal n-heptane mechanism is integrated with a reduced pyrene chemistry. Subsequently, a comprehensive sensitivity analysis is carried out to appraise the existing soot formation and oxidation submodels. It is revealed that the soot formation is captured when the surface growth rate is calculated using a square root function of the soot specific surface area and when a pressure-dependent model constant is considered. An optimised soot model is then proposed based on the knowledge gained through this exercise. With the implementation of optimised model, the simulated soot onset and transport phenomena before reaching quasi-steady state agree reasonably well with the experimental observation. Also, variation of spatial soot distribution and soot mass produced at oxygen molar fractions ranging from 10.0 to 21.0% for both low and high density conditions are reproduced.

Surgery and Medicine Residents' Perspectives of Morbidity and Mortality Conference: An Interdisciplinary Approach to Improve ACGME Core Competency Compliance.

PubMed

Flynn-O'Brien, Katherine T; Mandell, Samuel P; Eaton, Erik Van; Schleyer, Anneliese M; McIntyre, Lisa K

2015-01-01

Morbidity and mortality conferences (MMCs) are often used to fulfill the Accreditation Council for Graduate Medical Education practice-based learning and improvement (PBLI) competency, but there is variation among institutions and disciplines in their approach to MMCs. The objective of this study is to examine the trainees' perspective and experience with MMCs and adverse patient event (APE) reporting across disciplines to help guide the future implementation of an institution-wide, workflow-embedded, quality improvement (QI) program for PBLI. Between April 1, 2013, and May 8, 2013, surgical and medical residents were given a confidential survey about APE reporting practices and experience with and attitudes toward MMCs and other QI/patient safety initiatives. Descriptive statistics and univariate analyses using the chi-square test for independence were calculated for all variables. Logistic regression and ordered logistic regression were used for nominal and ordinal categorical dependent variables, respectively, to calculate odds of reporting APEs. Qualitative content analysis was used to code free-text responses. A large, multihospital, tertiary academic training program in the Pacific Northwest. Residents in all years of training from the Accreditation Council for Graduate Medical Education-accredited programs in surgery and internal medicine. Survey response rate was 46.2% (126/273). Although most respondents agreed or strongly agreed that knowledge of and involvement in QI/patient safety activities was important to their training (88.1%) and future career (91.3%), only 10.3% regularly or frequently reported APEs to the institution's established electronic incident reporting system. Senior-level residents in both surgery and medicine were more likely to report APEs than more junior-level residents were (odds ratio = 4.8, 95% CI: 3.1-7.5). Surgery residents had a 4.9 (95% CI: 2.3-10.5) times higher odds than medicine residents had to have reported an APE to their MMC or service, and a 2.5 (95% CI: 1.0-6.2) times higher odds to have ever reported an APE through any mechanism. The most commonly cited reason for not reporting APEs was "finding the reporting process cumbersome." Overall, 87% of respondents agreed or strongly agreed that MMCs were valuable, educational, and contributed to improving patient outcomes, but many cited opportunities for improvement. Although the perceived value of MMCs is high among both surgical and medicine trainees, there is significant variability across disciplines and level of training in APE reporting and experience with MMCs. This study presents a multidisciplinary resident perspective on optimizing APE reporting, MMCs, and PBLI compliance. Copyright © 2015 Association of Program Directors in Surgery. Published by Elsevier Inc. All rights reserved.

ANALYSIS OF THE MOMENTS METHOD EXPERIMENT

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

Kloster, R.L.

1959-09-01

Monte Cario calculations show the effects of a plane water-air boundary on both fast neutron and gamma dose rates. Multigroup diffusion theory calculation for a reactor source shows the effects of a plane water-air boundary on thermal neutron dose rate. The results of Monte Cario and multigroup calculations are compared with experimental values. The predicted boundary effect for fast neutrons of 7.3% agrees within 16% with the measured effect of 6.3%. The gamma detector did not measure a boundary effect because it lacked sensitivity at low energies. However, the effect predicted for gamma rays of 5 to 10% is asmore » large as that for neutrons. An estimate of the boundary effect for thermal neutrons from a PoBe source is obtained from the results of muitigroup diffusion theory calcuiations for a reactor source. The calculated boundary effect agrees within 13% with the measured values. (auth)« less

How Taiwanese Preschool Educators View Play and Apply It in Their Teaching

ERIC Educational Resources Information Center

Tsai, Chia-Yen

2017-01-01

In this research I investigated the views preschool educators in Taiwan on play and the role of play in the curriculum. Adopting a qualitative methodology, I conducted semi-structured interviews with 11 educators at preschools affiliated with elementary schools. The results indicate that preschool educators generally agree that, in addition to…

A Qualitative Study of Social Barriers to Digitizing Medical Records

ERIC Educational Resources Information Center

Belcher, Kenneth L., II

2012-01-01

The cost of the American healthcare system has escalated to the point that the United States spends more per patient than any other country. Based on the cost controls and increase in efficiency seen in other industries, many agree that information technology solutions should be adopted by the American healthcare industry. However, healthcare…

Online Homework in Calculus I: Friend or Foe?

ERIC Educational Resources Information Center

Halcrow, Cheryl; Dunnigan, Gerri

2012-01-01

This article describes a quantitative and qualitative assessment from a study done on the possible effectiveness of including an online homework component in first-semester calculus. Two instructors, each teaching two sections of Calculus I, agreed to treat one of their sections as an experimental group and the other as a control group. Students…

Atmospheric water distribution in a midlatitude cyclone observed by the Seasat Scanning Multichannel Microwave Radiometer

NASA Technical Reports Server (NTRS)

Mcmurdie, L. A.; Katsaros, K. B.

1985-01-01

Patterns in the horizontal distribution of integrated water vapor, integrated liquid water and rainfall rate derived from the Seasat Scanning Multichannel Microwave Radiometer (SMMR) during a September 10-12, 1978 North Pacific cyclone are studied. These patterns are compared with surface analyses, ship reports, radiosonde data, and GOES-West infrared satellite imagery. The SMMR data give a unique view of the large mesoscale structure of a midlatitude cyclone. The water vapor distribution is found to have characteristic patterns related to the location of the surface fronts throughout the development of the cyclone. An example is given to illustrate that SMMR data could significantly improve frontal analysis over data-sparse oceanic regions. The distribution of integrated liquid water agrees qualitatively well with corresponding cloud patterns in satellite imagery and appears to provide a means to distinguish where liquid water clouds exist under a cirrus shield. Ship reports of rainfall intensity agree qualitatively very well with SMMR-derived rainrates. Areas of mesoscale rainfall, on the order of 50 km x 50 km or greater are detected using SMMR derived rainrates.

Comparison of EGS4 and MCNP Monte Carlo codes when calculating radiotherapy depth doses.

PubMed

Love, P A; Lewis, D G; Al-Affan, I A; Smith, C W

1998-05-01

The Monte Carlo codes EGS4 and MCNP have been compared when calculating radiotherapy depth doses in water. The aims of the work were to study (i) the differences between calculated depth doses in water for a range of monoenergetic photon energies and (ii) the relative efficiency of the two codes for different electron transport energy cut-offs. The depth doses from the two codes agree with each other within the statistical uncertainties of the calculations (1-2%). The relative depth doses also agree with data tabulated in the British Journal of Radiology Supplement 25. A discrepancy in the dose build-up region may by attributed to the different electron transport algorithims used by EGS4 and MCNP. This discrepancy is considerably reduced when the improved electron transport routines are used in the latest (4B) version of MCNP. Timing calculations show that EGS4 is at least 50% faster than MCNP for the geometries used in the simulations.

Theoretical Infrared Spectra for Polycyclic Aromatic Hydrocarbon Neutrals, Cations and Anions

NASA Technical Reports Server (NTRS)

Langhoff, Stephen R.

1995-01-01

Calculations are carried out using density functional theory (DFT) to determine the harmonic frequencies and intensities of the neutrals and cations of thirteen polycyclic aromatic hydrocarbons (PAHs) up to the size of ovalene. Calculations are also carried out for a few PAH anions. The DFT harmonic frequencies, when uniformly scaled by the factor of 0.958 to account primarily for anharmonicity, agree with the matrix isolation fundamentals to within an average error of about 10 per centimeter. Electron correlation is found to significantly reduce the intensities of many of the cation harmonics, bringing them into much better agreement with the available experimental data. While the theoretical infrared spectra agree well with the experimental data for the neutral systems and for many of the cations, there are notable discrepancies with the experimental matrix isolation data for some PAH cations that are difficult to explain in terms of limitations in the calculations. In agreement with previous theoretical work, the present calculations show that the relative intensities for the astronomical unidentified infrared (UIR) bands agree reasonably well with those for a distribution of polycyclic aromatic hydrocarbon (PAH) cations, but not with a distribution of PAH neutrals. We also observe that the infrared spectra of highly symmetrical cations such as coronene agree much better with astronomical observations than do those of, for example, the polyacenes such as tetracene and pentacene. The total integrated intensities for the neutral species are found to increase linearly with size, while the total integrated intensities are much larger for the cations and scale more nearly quadratically with size. We conclude that emission from moderate-sized highly symmetric PAH cations such as coronene and larger could account for the UIR bands.

An analytical approach to obtaining JWL parameters from cylinder tests

NASA Astrophysics Data System (ADS)

Sutton, B. D.; Ferguson, J. W.; Hodgson, A. N.

2017-01-01

An analytical method for determining parameters for the JWL Equation of State from cylinder test data is described. This method is applied to four datasets obtained from two 20.3 mm diameter EDC37 cylinder tests. The calculated pressure-relative volume (p-Vr) curves agree with those produced by hydro-code modelling. The average calculated Chapman-Jouguet (CJ) pressure is 38.6 GPa, compared to the model value of 38.3 GPa; the CJ relative volume is 0.729 for both. The analytical pressure-relative volume curves produced agree with the one used in the model out to the commonly reported expansion of 7 relative volumes, as do the predicted energies generated by integrating under the p-Vr curve. The calculated energy is within 1.6% of that predicted by the model.

The views of doctors in their first year of medical practice on the lasting impact of a preparation for house officer course they undertook as final year medical students.

PubMed

Matheson, Catherine B; Matheson, David J; Saunders, John H; Howarth, Claire

2010-06-23

The UK General Medical Council recommends that medical students have the opportunity of shadowing the outgoing new doctor whose post they will soon undertake. At the University of Nottingham the two-week shadowing period was preceded by two weeks of lectures/seminars wherein students followed sessions on topics such as common medical/surgical emergencies, contracts, time management, surviving the first two years of clinical practice, careers advice and so on. The present study aimed to gain a better knowledge and understanding of the lasting impact of a four-week preparation course for new Foundation Year 1 doctors [F1 s - interns]. The objectives chosen to achieve this aim were: 1/ to determine the extent to which the lecture/seminar course and shadowing period achieved their stated aim of smoothing the transition from life as a medical student to work as a new doctor; 2/ to evaluate perceptions of the importance of various forms of knowledge in easing the transition between medical student and new doctor In the spring of 2007, 90 graduates from Nottingham were randomly selected and then emailed a link to a short, online survey of quantitative and qualitative questions. Of these 76 responded. Analysis of quantitative data was carried out using SPSS 16.0 and employed McNemar's test. Analysis of the qualitative data was carried out using the constant comparative method. Only 31% of respondents strongly agreed or agreed that the lecture/seminar part of the course prepared them well for their first FY1 post; 14% agreed that during their first job they drew on the knowledge gained during the lecture/seminar course; 94% strongly agreed or agreed that the shadowing part of the course was more useful than the lecture/seminar part. Experiential knowledge gained in the shadowing was the most highly valued, followed by procedural knowledge with propositional knowledge coming far behind. Our study shows that new doctors retrospectively value most the knowledge they are able to transfer to the workplace and value least material which seems to repeat what they had learned for their final exams.

Calculation of a coaxial microwave torch

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

Gritsinin, S. I.; Kossyi, I. A.; Kulumbaev, E. B.

2006-10-15

Parameters of an equilibrium microwave discharge in an atmospheric-pressure argon flow in a coaxial waveguide with a truncated inner electrode are calculated numerically by using a self-consistent two-dimensional MHD model. The results obtained agree satisfactorily with the experimental data.

Practitioners' Constructions of Love in Early Childhood Education and Care

ERIC Educational Resources Information Center

Cousins, Sarah Bernadette

2017-01-01

Love is rarely mentioned in Early Childhood Education and Care and there is no agreed definition for love in this context. In order to explore love in settings practitioner views on the topic should be sought. Unstructured interviews were carried out with senior practitioners in five contrasting settings. A range of qualitative methods were…

Student Perceptions of Learning in a Web-Based Tutorial.

ERIC Educational Resources Information Center

Brescia, William; McAuley, Sean

This case study used both quantitative and qualitative methods to investigate students' perceptions of learning using a Web-based tutorial. Students participated in a Web-based tutorial to learn basic HTML as part of a graduate-level Web design course. Four of five students agreed to participate in the survey and interviews. After completing the…

A Fair and Balanced Look at the News: What Affects Memory for Controversial Arguments?

ERIC Educational Resources Information Center

Wiley, J.

2005-01-01

This research demonstrates how prior knowledge may allow for qualitative differences in representation of texts about controversial issues. People often experience a memory bias in favor of information with which they agree. In several experiments it was found that individuals with high prior knowledge about the topic were better able to recall…

The Study of Motivation in Library and Information Management Education: Qualitative and Quantitative Research

ERIC Educational Resources Information Center

Perez-Sabater, Carmen; Montero-Fleta, Begona

2012-01-01

The application of new technologies and media has changed the concept of teaching and learning, offering effective and attractive possibilities to the educational system, particularly to the learning of languages in specific contexts. Educators in general will agree on the importance of motivation as a key to success in language acquisition as it…

A Qualitative Study Examining the Spatial Ability Phenomenon from the Chinese Student Perspective

ERIC Educational Resources Information Center

Kang, Helen W.; Mohler, James L.; Choi, Soyoung; Chen, Yuehua; Zheng, Chunhui

2011-01-01

The authors used holistic and structured interviews to examine Chinese student perspectives on their own spatial ability. The results of this study were compared and contrast with a previous study that was conducted by Mohler (2008) of Caucasian student perspectives in United States. Findings of the current study agree with other literature that…

Strain energy release rate analysis of the end-notched flexure specimen using the finite-element method

NASA Technical Reports Server (NTRS)

Salpekar, S. A.; Raju, I. S.; O'Brien, T. K.

1988-01-01

Two-dimensional finite-element analysis of the end-notched flexure specimen was performed using 8-node isoparametric, parabolic elements to evaluate compliance and mode II strain energy release rates, G sub II. The G sub II values were computed using two different techniques: the virtual crack-closure technique (VCCT) and the rate of change of compliance with crack length (compliance derivative method). The analysis was performed for various crack-length-to-semi-span (a/L) ratios ranging from 0.2 to 0.9. Three material systems representing a wide range of material properties were analyzed. The compliance and strain energy release rates of the specimen calculated with the present finite-element analysis agree very well with beam theory equations including transverse shear. The G sub II values calculated using the compliance derivative method compared extremely well with those calculated using the VCCT. The G sub II values obtained by the compliance derivative method using the top or bottom beam deflections agreed closely with each other. The strain energy release rates from a plane-stress analysis were higher than the plane-strain values by only a small percentage, indicating that either assumption may be used in the analysis. The G sub II values for one material system calculated from the finte-element analysis agreed with one solution in the literature and disagreed with the other solution in the literature.

Strain-energy-release rate analysis of the end-notched flexure specimen using the finite-element method

NASA Technical Reports Server (NTRS)

Salpekar, S. A.; Raju, I. S.; Obrien, T. K.

1987-01-01

Two-dimensional finite-element analysis of the end-notched flexure specimen was performed using 8-node isoparametric, parabolic elements to evaluate compliance and mode II strain energy release rates, G sub II. The G sub II values were computed using two different techniques: the virtural crack-closure technique (VCCT) and the rate of change of compliance with crack length (compliance derivative method). The analysis was performed for various crack-length-to-semi-span (a/L) ratios ranging from 0.2 to 0.9. Three material systems representing a wide range of material properties were analyzed. The compliance and strain energy release rates of the specimen calculated with the present finite-element analysis agree very well with beam theory equations including transverse shear. The G sub II values calculated using the compliance derivative method compared extremely well with those calculated using the VCCT. The G sub II values obtained by the compliance derivative method using the top or bottom beam deflections agreed closely with each other. The strain energy release rates from a plane-stress analysis were higher than the plane-strain values by only a small percentage, indicating that either assumption may be used in the analysis. The G sub II values for one material system calculated from the finite-element analysis agreed with one solution in the literature and disagreed with the other solution in the literature.

Distance dependence in photoinduced intramolecular electron transfer. Additional remarks and calculations

NASA Astrophysics Data System (ADS)

Larsson, Sven; Volosov, Andrey

1987-12-01

Rate constants for photoinduced intramolecular electron transfer are calculated for four of the molecules studied by Hush et al. The electronic factor is obtained in quantum chemical calculations using the CNDO/S method. The results agree reasonably well with experiments for the forward reaction. Possible reasons for the disagreement for the charge recombination process are offered.

Boundary-layer electron profiles for entry of a blunts slender body at high altitude

NASA Technical Reports Server (NTRS)

Evans, J. S.; Schexnayder, C. J., Jr.; Huber, P. W.

1973-01-01

New calculations of boundary-layer electron concentration profiles for entry of a blunt-nosed slender body into the earth's atmosphere are compared with previous calculations in which ambipolar diffusion was neglected. The old and new results agree in those flight regimes where ambipolar diffusion is unimportant, but large differences are noted in both peak electron concentration and profile shape at the higher altitudes, where diffusion effects are greatest. The new results are also compared with flight-measured profiles and with calculated profiles for a viscous-shock-layer theory which was recently reported in the literature. The boundary-layer results and the data agree in most respects. Differences which occur between predicted results and the data in the outer parts of the profile are discussed in terms of the effects of aerodynamic heating of the probes.

An Analytical Approach to Obtaining JWL Parameters from Cylinder Tests

NASA Astrophysics Data System (ADS)

Sutton, Ben; Ferguson, James

2015-06-01

An analytical method for determining parameters for the JWL equation of state (EoS) from cylinder test data is described. This method is applied to four datasets obtained from two 20.3 mm diameter EDC37 cylinder tests. The calculated parameters and pressure-volume (p-V) curves agree with those produced by hydro-code modelling. The calculated Chapman-Jouguet (CJ) pressure is 38.6 GPa, compared to the model value of 38.3 GPa; the CJ relative volume is 0.729 for both. The analytical pressure-volume curves produced agree with the one used in the model out to the commonly reported expansion of 7 relative volumes, as do the predicted energies generated by integrating under the p-V curve. The calculated and model energies are 8.64 GPa and 8.76 GPa respectively.

Analysis of the Browns Ferry Unit 3 irradiation experiments. Final report

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

Simmons, G.L.

1984-11-01

The results of the analysis of two experiments performed at the Browns Ferry-3 reactor are presented. These calculations utilize state-of-the-art neutron transport techniques and a new neutron cross-section library that has been developed for LWR applications. The calculations agree well with the experimental data obtained in irradiations inside the reactor vessel. For the measurements performed in the reactor cavity, the calculations agree well at the reactor midplane. Accurate determination of the axial distribution of the neutron fluence in the reactor cavity depends on having a concise representation of the axial-void distribution in the core. Detailed data are presented describing themore » procedures used in the generation of the new cross-section library that has been named SAILOR. This library is available from the Radiation-Shielding Information Center.« less

Development and Testing of a Smartphone Application Prototype for Oral Health Promotion.

PubMed

Nolen, Sara L; Giblin-Scanlon, Lori J; Boyd, Linda D; Rainchuso, Lori

2018-04-01

Purpose: The purpose of this study was to develop and test a smartphone application (app) prototype, ToothSense, as an oral health promotion tool for the prevention of Early Childhood Caries (ECC) based on the Theory of Planned Behavior (TPB). Methods: A quantitative and qualitative design process based on the TPB was used for the app development in the first phase of the study. A behavioral intervention technologic model was used to document the app features design, accounting for Doshi's intervention strategies for the TPB. Beta-testing of the app was hosted via an online software program. Testers were presented with a series of tasks and prompts followed by a 5-point Likert-scale questionnaire that quantitatively measured perceptions of the app's interactive design based on Jakob Nielsen's principles and behavioral strategies. A Net Promotor Score was calculated to determine the tester's likelihood to recommend the app prototype. Audio and video aspects of the app were qualitatively measured using a template approach. Results: Beta testers agreed the app met the majority of the five usability statements. The Net Promotor Score indicated a likelihood to recommend the app prototype. Thematic analyses revealed the following themes: interface design, navigation, terminology, information, and oral health promotion. Conclusion: Beta testing results from this study provided health promotion project design information for the prevention of ECC using the TPB and highlighted the importance and usability of smartphone app for oral health promotion. Copyright © 2018 The American Dental Hygienists’ Association.

Generating log-normal mock catalog of galaxies in redshift space

NASA Astrophysics Data System (ADS)

Agrawal, Aniket; Makiya, Ryu; Chiang, Chi-Ting; Jeong, Donghui; Saito, Shun; Komatsu, Eiichiro

2017-10-01

We present a public code to generate a mock galaxy catalog in redshift space assuming a log-normal probability density function (PDF) of galaxy and matter density fields. We draw galaxies by Poisson-sampling the log-normal field, and calculate the velocity field from the linearised continuity equation of matter fields, assuming zero vorticity. This procedure yields a PDF of the pairwise velocity fields that is qualitatively similar to that of N-body simulations. We check fidelity of the catalog, showing that the measured two-point correlation function and power spectrum in real space agree with the input precisely. We find that a linear bias relation in the power spectrum does not guarantee a linear bias relation in the density contrasts, leading to a cross-correlation coefficient of matter and galaxies deviating from unity on small scales. We also find that linearising the Jacobian of the real-to-redshift space mapping provides a poor model for the two-point statistics in redshift space. That is, non-linear redshift-space distortion is dominated by non-linearity in the Jacobian. The power spectrum in redshift space shows a damping on small scales that is qualitatively similar to that of the well-known Fingers-of-God (FoG) effect due to random velocities, except that the log-normal mock does not include random velocities. This damping is a consequence of non-linearity in the Jacobian, and thus attributing the damping of the power spectrum solely to FoG, as commonly done in the literature, is misleading.

Communication: An accurate calculation of the S{sub 1} C{sub 2}H{sub 2} cis-trans isomerization barrier height

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

Baraban, Joshua H.; Matthews, Devin A.; Stanton, John F.

2016-03-21

A high level ab initio calculation of the cis-trans isomerization barrier height in the first excited singlet electronic state of acetylene is found to agree very well with a recent experimental determination.

Communication: An accurate calculation of the S 1 C 2H 2 cis-trans isomerization barrier height

DOE PAGES

Baraban, Joshua H.; Matthews, Devin A.; Stanton, John F.

2016-03-16

In this study, a high level ab initio calculation of the cis-trans isomerization barrier height in the first excited singlet electronic state of acetylene is found to agree very well with a recent experimental determination.

Simplified methods for calculating photodissociation rates

NASA Technical Reports Server (NTRS)

Shimazaki, T.; Ogawa, T.; Farrell, B. C.

1977-01-01

Simplified methods for calculating the transmission of solar UV radiation and the dissociation coefficients of various molecules are compared. A significant difference sometimes appears in calculations of the individual band, but the total transmission and the total dissociation coefficients integrated over the entire SR (solar radiation) band region agree well between the methods. The ambiguities in the solar flux data affect the calculated dissociation coefficients more strongly than does the method. A simpler method is developed for the purpose of reducing the computation time and computer memory size necessary for storing coefficients of the equations. The new method can reduce the computation time by a factor of more than 3 and the memory size by a factor of more than 50 compared with the Hudson-Mahle method, and yet the result agrees within 10 percent (in most cases much less) with the original Hudson-Mahle results, except for H2O and CO2. A revised method is necessary for these two molecules, whose absorption cross sections change very rapidly over the SR band spectral range.

Calculation of the flow field in supersonic mixed-compression inlets at angle of attack using the three-dimensional method of characteristics with discrete shock wave fitting

NASA Technical Reports Server (NTRS)

Vadyak, J.; Hoffman, J. D.

1978-01-01

The influence of molecular transport is included in the computation by treating viscous and thermal diffusion terms in the governing partial differential equations as correction terms in the method of characteristics scheme. The development of a production type computer program is reported which is capable of calculating the flow field in a variety of axisymmetric mixed-compression aircraft inlets. The results agreed well with those produced by the two-dimensional method characteristics when axisymmetric flow fields are computed. For three-dimensional flow fields, the results agree well with experimental data except in regions of high viscous interaction and boundary layer removal.

Characteristics of ion flow in the quiet state of the inner plasma sheet

NASA Technical Reports Server (NTRS)

Angelopoulos, V.; Kennel, C. F.; Coroniti, F. V.; Pellat, R.; Spence, H. E.; Kivelson, M. G.; Walker, R. J.; Baumjohann, W.; Feldman, W. C.; Gosling, J. T.

1993-01-01

We use AMPTE/IRM and ISEE 2 data to study the properties of the high beta plasma sheet, the inner plasma sheet (IPS). Bursty bulk flows (BBFs) are excised from the two databases, and the average flow pattern in the non-BBF (quiet) IPS is constructed. At local midnight this ensemble-average flow is predominantly duskward; closer to the flanks it is mostly earthward. The flow pattern agrees qualitatively with calculations based on the Tsyganenko (1987) model (T87), where the earthward flow is due to the ensemble-average cross tail electric field and the duskward flow is the diamagnetic drift due to an inward pressure gradient. The IPS is on the average in pressure equilibrium with the lobes. Because of its large variance the average flow does not represent the instantaneous flow field. Case studies also show that the non-BBF flow is highly irregular and inherently unsteady, a reason why earthward convection can avoid a pressure balance inconsistency with the lobes. The ensemble distribution of velocities is a fundamental observable of the quiet plasma sheet flow field.

DC conductivity of twisted bilayer graphene: Angle-dependent transport properties and effects of disorder

NASA Astrophysics Data System (ADS)

Andelković, M.; Covaci, L.; Peeters, F. M.

2018-03-01

The in-plane dc conductivity of twisted bilayer graphene is calculated using an expansion of the real-space Kubo-Bastin conductivity in terms of Chebyshev polynomials. We investigate within a tight-binding approach the transport properties as a function of rotation angle, applied perpendicular electric field, and vacancy disorder. We find that for high-angle twists, the two layers are effectively decoupled, and the minimum conductivity at the Dirac point corresponds to double the value observed in monolayer graphene. This remains valid even in the presence of vacancies, hinting that chiral symmetry is still preserved. On the contrary, for low twist angles, the conductivity at the Dirac point depends on the twist angle and is not protected in the presence of disorder. Furthermore, for low angles and in the presence of an applied electric field, we find that the chiral boundary states emerging between AB and BA regions contribute to the dc conductivity, despite the appearance of localized states in the AA regions. The results agree qualitatively with recent transport experiments in low-angle twisted bilayer graphene.

The Evolution of the Type Ia Supernova Luminosity Function

NASA Astrophysics Data System (ADS)

Shen, Ken J.; Toonen, Silvia; Graur, Or

2017-12-01

Type Ia supernovae (SNe Ia) exhibit a wide diversity of peak luminosities and light curve shapes: the faintest SNe Ia are 10 times less luminous and evolve more rapidly than the brightest SNe Ia. Their differing characteristics also extend to their stellar age distributions, with fainter SNe Ia preferentially occurring in old stellar populations and vice versa. In this Letter, we quantify this SN Ia luminosity–stellar age connection using data from the Lick Observatory Supernova Search (LOSS). Our binary population synthesis calculations agree qualitatively with the observed trend in the > 1 {Gyr} old populations probed by LOSS if the majority of SNe Ia arise from prompt detonations of sub-Chandrasekhar-mass white dwarfs (WDs) in double WD systems. Under appropriate assumptions, we show that double WD systems with less massive primaries, which yield fainter SNe Ia, interact and explode at older ages than those with more massive primaries. We find that prompt detonations in double WD systems are capable of reproducing the observed evolution of the SN Ia luminosity function, a constraint that any SN Ia progenitor scenario must confront.

Spin-dependence of the electron scattering cross section by a magnetic layer system and the magneto-resistance

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

Wang, J.T.; Tang, F.; Brown, W.D.

1998-12-20

The authors present a theoretical model for calculating the spin-dependent cross section of the scattering of electrons by a magnetic layer system. The model demonstrates that the cross sections of the scattering are different for spin up and spin down electrons. The model assumes that the electrical resistivity in a conductor is proportional to the scattering cross section of the electron in it. It is believed to support the two channel mechanism in interpreting magneto-resistance (MR). Based on the model without considering the scattering due to the interfacial roughness and the spin flipping scattering, the authors have established a relationshipmore » between MR and the square of the magnetic moment in the bulk sample without considering the scattering due to the interfacial roughness and the spin flipping scattering. It can also qualitatively explain the MR difference between the current in plane (CIP) and current perpendicular to the plane (CPP) configurations. The predictions by the model agree well with the experimental findings.« less

Curie temperature study of {Y(Fe_{1-\\it x} {Co_{\\it x})_2}} and {Zr(Fe_{1-\\it x} {Co_{\\it x})_2}} systems using mean field theory and Monte Carlo method

NASA Astrophysics Data System (ADS)

Wasilewski, Bartosz; Marciniak, Wojciech; Werwiński, Mirosław

2018-05-01

Cubic Laves phases including , , , and are considered as promising candidates for application in hydrogen storage and magnetic refrigeration. While and are ferromagnets, alloying with Co decreases magnetic moments and Curie temperatures (T C) of pseudobinary and systems, leading to the paramagnetic states of and . The following study focuses on the investigation of Curie temperature of the and system from first principles. To do it, Monte Carlo (MC) simulations and the mean field theory (MFT) based on the disordered local moments (DLM) calculations are used. The DLM-MFT results agree qualitatively with the experimental data from the literature and preserve the characteristic features of dependencies for both and . However, we have encountered complications in the Co-rich regions due to failure of the local density approximation (LDA) in describing the Co magnetic moment in the DLM state. The analysis of Fe–Fe exchange couplings for and phases indicates that the nearest-neighbor interactions play the main role in the formation of .

Propagation characteristics of audible noise generated by single corona source under positive DC voltage

NASA Astrophysics Data System (ADS)

Li, Xuebao; Cui, Xiang; Lu, Tiebing; Wang, Donglai

2017-10-01

The directivity and lateral profile of corona-generated audible noise (AN) from a single corona source are measured through experiments carried out in the semi-anechoic laboratory. The experimental results show that the waveform of corona-generated AN consists of a series of random sound pressure pulses whose pulse amplitudes decrease with the increase of measurement distance. A single corona source can be regarded as a non-directional AN source, and the A-weighted SPL (sound pressure level) decreases 6 dB(A) as doubling the measurement distance. Then, qualitative explanations for the rationality of treating the single corona source as a point source are given on the basis of the Ingard's theory for sound generation in corona discharge. Furthermore, we take into consideration of the ground reflection and the air attenuation to reconstruct the propagation features of AN from the single corona source. The calculated results agree with the measurement well, which validates the propagation model. Finally, the influence of the ground reflection on the SPL is presented in the paper.

Communication: Relationship between local structure and the stability of water in hydrophobic confinement

NASA Astrophysics Data System (ADS)

Altabet, Y. Elia; Debenedetti, Pablo G.

2017-12-01

Liquid water confined between nanoscale hydrophobic objects can become metastable with respect to its vapor at nanoscale separations. While the separations are only several molecular diameters, macroscopic theories are often invoked to interpret the thermodynamics and kinetics of water under confinement. We perform detailed rate and free energy calculations via molecular simulations in order to assess the dependence of the rate of evaporation, free energy barriers, and free energy differences between confined liquid and vapor upon object separation and compare them to the relevant macroscopic theories. At small enough separations, the rate of evaporation appears to deviate significantly from the predictions of classical nucleation theory, and we attribute such deviations to changes in the structure of the confined liquid film. However, the free energy difference between the confined liquid and vapor phases agrees quantitatively with macroscopic theory, and the free energy barrier to condensation displays qualitative agreement. Overall, the present work suggests that theories attempting to capture the kinetic behavior of nanoscale systems should incorporate structural details rather than treating it as a continuum.

Fabrication and optically pumped lasing of plasmonic nanolaser with regular ZnO/GaN nanoheterojunction array

NASA Astrophysics Data System (ADS)

Huang, Xiaoping; Zhang, Peifeng; Lin, En; Wang, Peng; Mei, Mingwei; Huang, Qiuying; Jiao, Jiao; Zhao, Qing

2017-09-01

We present the design and fabrication of a novel regularly arrayed plasmonic nanolasers. This main microstructure of the device is composed of a hexagonal array of n-ZnO/p-GaN nanoheterojunctions fabricated using the micro-fabrication method. Furthermore, the optically pumped lasing in the device is demonstrated. The spectroscopy characterization results of the device show that the surface plasmon excited around the NWs surface can be used to stimulate and strongly compress the optical modes in the NW cavity. This electromagnetic confinement effect is employed to optimize the beam quality and increase the light intensity compared to the laser fabricated with the bare NWs array. The impact of the array arrangement on the coherent combining efficiency of the arrayed nanolasers has been numerically studied. The results show that the arrayed hexagonal nanolasers could improve the combining efficiency compared to the nanolaser with the randomly positioned array. Qualitatively, these calculated results agree well with the experimental results of the laser beam spot mapping. This demonstrates the scope for using such architectures to improve the combination efficiency of the arrayed nanolasers.

How the cosmic web induces intrinsic alignments of galaxies

NASA Astrophysics Data System (ADS)

Codis, S.; Dubois, Y.; Pichon, C.; Devriendt, J.; Slyz, A.

2016-10-01

Intrinsic alignments are believed to be a major source of systematics for future generation of weak gravitational lensing surveys like Euclid or LSST. Direct measurements of the alignment of the projected light distribution of galaxies in wide field imaging data seem to agree on a contamination at a level of a few per cent of the shear correlation functions, although the amplitude of the effect depends on the population of galaxies considered. Given this dependency, it is difficult to use dark matter-only simulations as the sole resource to predict and control intrinsic alignments. We report here estimates on the level of intrinsic alignment in the cosmological hydrodynamical simulation Horizon-AGN that could be a major source of systematic errors in weak gravitational lensing measurements. In particular, assuming that the spin of galaxies is a good proxy for their ellipticity, we show how those spins are spatially correlated and how they couple to the tidal field in which they are embedded. We will also present theoretical calculations that illustrate and qualitatively explain the observed signals.

Analysis of crossover between local and massive separation on airfoils

NASA Technical Reports Server (NTRS)

Barnett, Mark

1987-01-01

The occurrence of massive separation on airfoils operating at high Reynolds number poses an important problem to the aerodynamicist. In the present study, the phenomenon of crossover, induced by airfoil thickness, between local separation and massive separation is investigated for low speed (incompressible), symmetric flow past realistic airfoil geometries. This problem is studied both for the infinite Reynolds number asymptotic limit using triple-deck theory and for finite Reynolds number using interacting boundary-layer theory. Numerical results are presented which illustrate how the flow evolves from local to massive separation as the airfoil thickness is increased. The results of the triple-deck and the interacting boundary-layer analyses are found to be in qualitative agreement for the NACA four digit series and an uncambered supercritical airfoil. The effect of turbulence on the evolution of the flow is also considered. Solutions are presented for turbulent flows past a NACA 0014 airfoil and a circular cylinder. For the latter case, the calculated surface pressure distribution is found to agree well with experimental data if the proper eddy pressure level is specified.

"Getting on the Balcony to See the Patterns on the Dance Floor below": Considering Organizational Culture in a University-School-Community Collaboration

ERIC Educational Resources Information Center

Miller, Peter M.

2007-01-01

Organizational issues are of particular importance in the planning of university-school-community partnerships because in their efforts to pool resources for the attainment of mutually agreed-on ends, it is evident that partnership participants commonly operate in diverse living, schooling, and working environments. This qualitative study sought…

A study of buried pipeline response to fault movement

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

Chiou, Y.J.; Chi, S.Y.; Chang, H.Y.

1994-02-01

This study investigates the buried pipeline response to strike slip fault movement. The large deflection pipe crossing the fault zone is modeled as an elastica, while the remaining portion of small deflection pipe is modeled as a semi-infinite beam on elastic foundation. The finite difference method is applied for the numerical solution and the results agree qualitatively with the earlier works.

Envelope molecular-orbital theory of extended systems. I. Electronic states of organic quasilinear nanoheterostructures

NASA Astrophysics Data System (ADS)

Arce, J. C.; Perdomo-Ortiz, A.; Zambrano, M. L.; Mujica-Martínez, C.

2011-03-01

A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasilinear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by including explicitly the vacuum, of the envelope-function approximation widely employed in solid-state physics leads to a mapping of the three-dimensional single-particle eigenvalue equations into simple one-dimensional hole and electron Schrödinger-like equations with piecewise-constant effective potentials and masses. The eigenfunctions of these equations are envelope MO's in which the short-wavelength oscillations present in the full MO's, associated with the atomistic details of the molecular potential, are smoothed out automatically. The approach is illustrated by calculating the envelope MO's of high-lying occupied and low-lying virtual π states in prototypical nanometric heterostructures constituted by oligomers of polyacetylene and polydiacetylene. Comparison with atomistic electronic-structure calculations reveals that the envelope-MO energies agree very well with the energies of the π MO's and that the envelope MO's describe precisely the long-wavelength variations of the π MO's. This envelope MO theory, which is generalizable to extended systems of any dimensionality, is seen to provide a useful tool for the qualitative interpretation and quantitative prediction of the single-particle quantum states in mesoscopic molecular structures and the design of nanometric molecular devices with tailored energy levels and wavefunctions.

Investigation of a Mercury-Argon Hot Cathode Discharge

NASA Astrophysics Data System (ADS)

Wamsley, Robert Charles

Classical absorption and laser induced fluorescence (LIF) experiments are used to investigate processes in the cathode region of a Hg-Ar hot cathode discharge. The absorption and LIF measurements are used to test the qualitative understanding and develop a quantitative model of a hot cathode discharge. The main contribution of this thesis is a model of the negative glow region that demonstrates the importance of Penning ionization to the ionization balance in the negative glow. We modeled the excited argon balance equation using a Monte Carlo simulation. In this simulation we used the trapped radiative decay rate of the resonance levels and the Penning ionization rate as the dominant loss terms in the balance equation. The simulated data is compared to and found to agree with absolute excited argon densities measured in a classical absorption experiment. We found the primary production rate per unit volume of excited Ar atoms in the simulation is sharply peaked near the cathode hot spot. We used the ion production rate from this simulation and a Green's function solution to the ambipolar diffusion equation to calculate the contribution of Penning ionization to the total ion density. We compared the results of this calculation to our experimental values of the Hg ^+ densities in the negative glow. We found that Penning ionization is an important and possibly the dominant ionization process in the negative glow.

Microcomputed tomography and microfinite element modeling for evaluating polymer scaffolds architecture and their mechanical properties.

PubMed

Alberich-Bayarri, Angel; Moratal, David; Ivirico, Jorge L Escobar; Rodríguez Hernández, José C; Vallés-Lluch, Ana; Martí-Bonmatí, Luis; Estellés, Jorge Más; Mano, Joao F; Pradas, Manuel Monleón; Ribelles, José L Gómez; Salmerón-Sánchez, Manuel

2009-10-01

Detailed knowledge of the porous architecture of synthetic scaffolds for tissue engineering, their mechanical properties, and their interrelationship was obtained in a nondestructive manner. Image analysis of microcomputed tomography (microCT) sections of different scaffolds was done. The three-dimensional (3D) reconstruction of the scaffold allows one to quantify scaffold porosity, including pore size, pore distribution, and struts' thickness. The porous morphology and porosity as calculated from microCT by image analysis agrees with that obtained experimentally by scanning electron microscopy and physically measured porosity, respectively. Furthermore, the mechanical properties of the scaffold were evaluated by making use of finite element modeling (FEM) in which the compression stress-strain test is simulated on the 3D structure reconstructed from the microCT sections. Elastic modulus as calculated from FEM is in agreement with those obtained from the stress-strain experimental test. The method was applied on qualitatively different porous structures (interconnected channels and spheres) with different chemical compositions (that lead to different elastic modulus of the base material) suitable for tissue regeneration. The elastic properties of the constructs are explained on the basis of the FEM model that supports the main mechanical conclusion of the experimental results: the elastic modulus does not depend on the geometric characteristics of the pore (pore size, interconnection throat size) but only on the total porosity of the scaffold. (c) 2009 Wiley Periodicals, Inc.

Representativeness of laboratory sampling procedures for the analysis of trace metals in soil.

PubMed

Dubé, Jean-Sébastien; Boudreault, Jean-Philippe; Bost, Régis; Sona, Mirela; Duhaime, François; Éthier, Yannic

2015-08-01

This study was conducted to assess the representativeness of laboratory sampling protocols for purposes of trace metal analysis in soil. Five laboratory protocols were compared, including conventional grab sampling, to assess the influence of sectorial splitting, sieving, and grinding on measured trace metal concentrations and their variability. It was concluded that grinding was the most important factor in controlling the variability of trace metal concentrations. Grinding increased the reproducibility of sample mass reduction by rotary sectorial splitting by up to two orders of magnitude. Combined with rotary sectorial splitting, grinding increased the reproducibility of trace metal concentrations by almost three orders of magnitude compared to grab sampling. Moreover, results showed that if grinding is used as part of a mass reduction protocol by sectorial splitting, the effect of sieving on reproducibility became insignificant. Gy's sampling theory and practice was also used to analyze the aforementioned sampling protocols. While the theoretical relative variances calculated for each sampling protocol qualitatively agreed with the experimental variances, their quantitative agreement was very poor. It was assumed that the parameters used in the calculation of theoretical sampling variances may not correctly estimate the constitutional heterogeneity of soils or soil-like materials. Finally, the results have highlighted the pitfalls of grab sampling, namely, the fact that it does not exert control over incorrect sampling errors and that it is strongly affected by distribution heterogeneity.

Short-time dynamics of lysozyme solutions with competing short-range attraction and long-range repulsion: Experiment and theory

NASA Astrophysics Data System (ADS)

Riest, Jonas; Nägele, Gerhard; Liu, Yun; Wagner, Norman J.; Godfrin, P. Douglas

2018-02-01

Recently, atypical static features of microstructural ordering in low-salinity lysozyme protein solutions have been extensively explored experimentally and explained theoretically based on a short-range attractive plus long-range repulsive (SALR) interaction potential. However, the protein dynamics and the relationship to the atypical SALR structure remain to be demonstrated. Here, the applicability of semi-analytic theoretical methods predicting diffusion properties and viscosity in isotropic particle suspensions to low-salinity lysozyme protein solutions is tested. Using the interaction potential parameters previously obtained from static structure factor measurements, our results of Monte Carlo simulations representing seven experimental lysoyzme samples indicate that they exist either in dispersed fluid or random percolated states. The self-consistent Zerah-Hansen scheme is used to describe the static structure factor, S(q), which is the input to our calculation schemes for the short-time hydrodynamic function, H(q), and the zero-frequency viscosity η. The schemes account for hydrodynamic interactions included on an approximate level. Theoretical predictions for H(q) as a function of the wavenumber q quantitatively agree with experimental results at small protein concentrations obtained using neutron spin echo measurements. At higher concentrations, qualitative agreement is preserved although the calculated hydrodynamic functions are overestimated. We attribute the differences for higher concentrations and lower temperatures to translational-rotational diffusion coupling induced by the shape and interaction anisotropy of particles and clusters, patchiness of the lysozyme particle surfaces, and the intra-cluster dynamics, features not included in our simple globular particle model. The theoretical results for the solution viscosity, η, are in qualitative agreement with our experimental data even at higher concentrations. We demonstrate that semi-quantitative predictions of diffusion properties and viscosity of solutions of globular proteins are possible given only the equilibrium structure factor of proteins. Furthermore, we explore the effects of changing the attraction strength on H(q) and η.

Embedded-atom-method study of structural, thermodynamic, and atomic-transport properties of liquid Ni-Al alloys

NASA Astrophysics Data System (ADS)

Asta, Mark; Morgan, Dane; Hoyt, J. J.; Sadigh, Babak; Althoff, J. D.; de Fontaine, D.; Foiles, S. M.

1999-06-01

Structural, thermodynamic, and atomic-transport properties of liquid Ni-Al alloys have been studied by Monte Carlo and molecular-dynamics simulations based upon three different embedded-atom method (EAM) interatomic potentials, namely those due to Foiles and Daw (FD) [J. Mater. Res. 2, 5 (1987)], Voter and Chen (VC) [in Characterization of Defects in Materials, edited by R. W. Siegel et al. MRS Symposia Proceedings. No. 82 (Materials Research Society, Pittsburgh, 1987), p.175] and Ludwig and Gumbsch (LG) [Model. Simul. Mater. Sci. Eng. 3, 533 (1995)]. We present detailed comparisons between calculated results and experimental data for structure factors, atomic volumes, enthalpies of mixing, activities, and viscosities. Calculated partial structure factors are found to be in semiquantitative agreement with published neutron scattering measurements for Ni20Al80 alloys, indicating that short-range order in the liquid phase is qualitatively well described. Calculated thermodynamic properties of mixing are found to agree very well with experimental data for Ni compositions greater than 75 atomic %, while for alloys richer in Al the magnitudes of the enthalpies and entropies of mixing are significantly underestimated. The VC and LG potentials give atomic densities and viscosities in good agreement with experiment for Ni-rich compositions, while FD potentials consistently underestimate both properties at all concentrations. The results of this study demonstrate that VC and LG potentials provide a realistic description of the thermodynamic and atomic transport properties for NixAl1-x liquid alloys with x>=0.75, and point to the limitations of EAM potentials for alloys richer in Al.

The Perfect Storm: Collision of the Business of Mental Health and the Implementation of Evidence-Based Practices.

PubMed

Stewart, Rebecca E; Adams, Danielle R; Mandell, David S; Hadley, Trevor R; Evans, Arthur C; Rubin, Ronnie; Erney, Joan; Neimark, Geoffrey; Hurford, Matthew O; Beidas, Rinad S

2016-02-01

Financing has been hypothesized to be an important driver of the implementation of evidence-based practices (EBPs), yet there has been little systematic investigation of financing as a factor in EBP implementation. This column presents findings from a qualitative study of the effects of financial factors on the implementation of EBPs in a large urban publicly funded mental health system. Interviews with 33 agency leaders and 16 policy makers identified financial distress in community mental health agencies, leading to concerns about complex and expensive implementation of EBPs. Stakeholders agreed that the cost of EBP implementation should be shared between the agencies and the system; however, the stakeholders did not agree on how EBPs should be financed.

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

Denbleyker, Alan; Liu, Yuzhi; Meurice, Y.

We consider the sign problem for classical spin models at complexmore » $$\\beta =1/g_0^2$$ on $$L\\times L$$ lattices. We show that the tensor renormalization group method allows reliable calculations for larger Im$$\\beta$$ than the reweighting Monte Carlo method. For the Ising model with complex $$\\beta$$ we compare our results with the exact Onsager-Kaufman solution at finite volume. The Fisher zeros can be determined precisely with the TRG method. We check the convergence of the TRG method for the O(2) model on $$L\\times L$$ lattices when the number of states $$D_s$$ increases. We show that the finite size scaling of the calculated Fisher zeros agrees very well with the Kosterlitz-Thouless transition assumption and predict the locations for larger volume. The location of these zeros agree with Monte Carlo reweighting calculation for small volume. The application of the method for the O(2) model with a chemical potential is briefly discussed.« less

Monte Carlo dose calculations of beta-emitting sources for intravascular brachytherapy: a comparison between EGS4, EGSnrc, and MCNP.

PubMed

Wang, R; Li, X A

2001-02-01

The dose parameters for the beta-particle emitting 90Sr/90Y source for intravascular brachytherapy (IVBT) have been calculated by different investigators. At a distant distance from the source, noticeable differences are seen in these parameters calculated using different Monte Carlo codes. The purpose of this work is to quantify as well as to understand these differences. We have compared a series of calculations using an EGS4, an EGSnrc, and the MCNP Monte Carlo codes. Data calculated and compared include the depth dose curve for a broad parallel beam of electrons, and radial dose distributions for point electron sources (monoenergetic or polyenergetic) and for a real 90Sr/90Y source. For the 90Sr/90Y source, the doses at the reference position (2 mm radial distance) calculated by the three code agree within 2%. However, the differences between the dose calculated by the three codes can be over 20% in the radial distance range interested in IVBT. The difference increases with radial distance from source, and reaches 30% at the tail of dose curve. These differences may be partially attributed to the different multiple scattering theories and Monte Carlo models for electron transport adopted in these three codes. Doses calculated by the EGSnrc code are more accurate than those by the EGS4. The two calculations agree within 5% for radial distance <6 mm.

Finite-element reentry heat-transfer analysis of space shuttle Orbiter

NASA Technical Reports Server (NTRS)

Ko, William L.; Quinn, Robert D.; Gong, Leslie

1986-01-01

A structural performance and resizing (SPAR) finite-element thermal analysis computer program was used in the heat-transfer analysis of the space shuttle orbiter subjected to reentry aerodynamic heating. Three wing cross sections and one midfuselage cross section were selected for the thermal analysis. The predicted thermal protection system temperatures were found to agree well with flight-measured temperatures. The calculated aluminum structural temperatures also agreed reasonably well with the flight data from reentry to touchdown. The effects of internal radiation and of internal convection were found to be significant. The SPAR finite-element solutions agreed reasonably well with those obtained from the conventional finite-difference method.

Nucleogenic production of Ne isotopes in Earth's crust and upper mantle induced by alpha particles from the decay of U and Th

NASA Astrophysics Data System (ADS)

Leya, Ingo; Wieler, Rainer

1999-07-01

The production of nucleogenic Ne in terrestrial crust and upper mantle by alpha particles from the decay of U and Th was calculated. The calculations are based on stopping powers for the chemical compounds and thin-target cross sections. This approach is more rigorous than earlier studies using thick-target yields for pure elements, since our results are independent of limiting assumptions about stopping-power ratios. Alpha induced reactions account for >99% of the Ne production in the crust and for most of the 20,21Ne in the upper mantle. On the other hand, our 22Ne value for the upper mantle is a lower limit because the reaction 25Mg(n,α)22Ne is significant in mantle material. Production rates calculated here for hypothetical crustal and upper mantle material with average major element composition and homogeneously distributed F, U, and Th are up to 100 times higher than data presented by Kyser and Rison [1982] but agree within error limits with the results by Yatsevich and Honda [1997]. Production of nucleogenic Ne in "mean" crust and mantle is also given as a function of the weight fractions of O and F. The alpha dose is calculated by radiogenic 4He as well as by the more retentive fissiogenic 136Xe. U and Th is concentrated in certain accessory minerals. Since the ranges of alpha particles from the three decay chains are comparable to mineral dimensions, most nucleogenic Ne is produced in U- and Th-rich minerals. Therefore nucleogenic Ne production in such accessories was also calculated. The calculated correlation between nucleogenic 21Ne and radiogenic 4He agrees well with experimental data for Earth's crust and accessories. Also, the calculated 22Ne/4He ratios as function of the F concentration and the dependence of 21Ne/22Ne from O/F for zircon and apatite agree with measurements.

Are general surgery residents ready to practice? A survey of the American College of Surgeons Board of Governors and Young Fellows Association.

PubMed

Napolitano, Lena M; Savarise, Mark; Paramo, Juan C; Soot, Laurel C; Todd, S Rob; Gregory, Jay; Timmerman, Gary L; Cioffi, William G; Davis, Elisabeth; Sachdeva, Ajit K

2014-05-01

General surgery residency training has changed with adoption of the 80-hour work week, patient expectations, and the malpractice environment, resulting in decreased resident autonomy during the chief resident year. There is considerable concern that graduating residents are not prepared for independent surgical practice. Two online surveys were developed, one for "young surgeons" (American College of Surgeons [ACS] Fellows 45 years of age and younger) and one for "older surgeons" (ACS Fellows older than 45 years of age). The surveys were distributed by email to 2,939 young and 9,800 older surgeons. The last question was open-ended with a request to provide comments. A qualitative and quantitative analysis of all comments was performed. The response rate was 9.6% (282 of 2,939) of young and 10% (978 of 9,800) of older surgeons. The majority of young surgeons (94% [58.7% strongly agree, 34.9% agree]) stated they had adequate surgical training and were prepared for transition to the surgery attending role (91% [49.6% strongly agree, 41.1% agree]). In contrast, considerably fewer older surgeons believed that there was adequate surgical training (59% [18.7% strongly agree, 40.2% agree]) or adequate preparation for transition to the surgery attending role (53% [16.93% strongly agree, 36.13% agree]). The 2 groups' responses were significantly different, chi-square test of association (3) = 15.73, p = 0.0012. Older surgeons focused considerably more on residency issues (60% vs 42%, respectively), and young surgeons focused considerably more on business and practice issues (30% vs 14%, respectively). Young and older surgeons' perceptions of general surgery residents' readiness to practice independently after completion of general surgery residency differ significantly. Future work should focus on determination of specific efforts to improve the transition to independent surgery practice for the general surgery resident. Copyright © 2014 American College of Surgeons. Published by Elsevier Inc. All rights reserved.

Diurnal variation of O3, ClO, HOCl, HO2, and BrO observed by JEM/SMILES

NASA Astrophysics Data System (ADS)

Suzuki, Makoto; Mitsuda, Chihiro; Manago, Naohiro; Imai, Koji; Sakazaki, Takatoshi; Ozeki, Hiroyuki; Nishimoto, Eriko; Naito, Yoko; Akiyoshi, Hidehary; Kinnison, Douglas; Sano, Takuki; Shiotani, Masato

2013-04-01

SMILES; Superconducting Submillimeter-Wave Limb Emission Sounder is a 4 K cooled 625-650 GHz limb sounder to observe O3, HCl, ClO, HO2, HOCl, BrO, HNO3, and O3 isotopes. SMILES had been operated on the International Space Station from Oct. 12, 2009 to Apr. 21, 2010. Since ISS is 51° inclined orbit, 30-45 days SMILES zonal mean could provide diurnal variation of chemical species in the stratosphere and mesosphere. Diurnal variation of O3, ClO, HOCl, HO2, and BrO are compared with two nudged CGCM calculations (SD-WACCM; Specified-dynamics WACCM, and MIROC) and satellite observations. Diurnal variation of O3 agreed with SD-WACCM over 50-82 km, but small peak in the morning (7 am local time) is apparent for the SMILES but not for the SD-WACCM at 70 km. Diurnal variation of ClO agreed quite well between SMILES L2 ver. 2.2 and SD-WACCM from 19 to 76 km altitude region. But nighttime ClO value of SMILES L2 ver. 2,2 above 50 km is less than SD-WACCM (70%), which is not clearly explained by the SMILES retrieval issue or our current knowledge of chemical kinetics. Diurnal variation of HOCl also agreed quite nicely from 31 to 76 km. SMILES HOCl retrieval is difficult since it is strongly affected by nearby O3 isotope and O3 hot band lines, as well as very strong HCl line. The nighttime build up of HOCl observed SMILES at 44-68 km are nicely reproduced by the SD-WACCM calculation using JPL2006 chemical kinetics dataset. But chemical kinetics calculation using SMILES ClO, HO2, and HOCl at 35-45 km altitude supported much faster reaction rate of ClO + HO2 given by JPL2010. HO2 diurnal variation also agreed with SD-WACCM from 24 to 72 km. Above 76 km, SMILES L2 ver. 2.2 needs modification of a priori and its co-variance, and we will get better agreement with model calculations. SMILES L2 ver. 2.2 also shows night time bias due to AOS (Acousto-Optics Spectrometer) characteristics. SMILES Band C BrO observation is strongly interfered by overlapping O3 isotope lines, and it is currently under test retrieval stage. SMILES BrO L2 ver. 2.2 looks appropriate (answering independent of a priori value) from 19 to 64 km. After the sunset build-up and slow nighttime decay of BrO observed SMLES L2 ver. 2.2 agreed well with SD-WACCM. SMILES BrO value has negative bias from 25 to 37 km, and it should be subtracted for scientific usage. In general, SMILES L2 ver. 2.2 agreed well with SD-WACCM calculation. Agreement with MIROC is much less since the MIROC model use simplified chemistry package. We believe that the SMILES and SD-WACCM agreement is not false (a priori origin) but both SMILES observation and CGCM calculation made by SD-WACCM are enough precise and accurate.

Conformational analysis of a condensed macrocyclic β-lactam by NMR and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Keserű, György M.; Vásárhelyi, Helga; Makara, Gergely

1994-09-01

The conformation of the new macrocyclic β-lactam ( 1) was investigated by NMR and molecular dynamics (MD) calculations. Restraints obtained from NOESY and ROESY experiments were introduced into MD simulations which led to well-defined conformations. The preference for the calculated minimum energy conformation was confirmed by the analysis of vicinal coupling constants. Experimental coupling constants agreed with computed values.

Simulation of Impact on a Ductile Polymer Plate

NASA Technical Reports Server (NTRS)

Cremona, Rebecca L.; Hinkley, Jeffrey A.

2005-01-01

Explicit finite element calculations were used to visualize the deformation and temperature rise in an elastic-plastic plate impacted by a rigid projectile. Results were compared to results of experiments involving ballistic penetration of a "self-healing" thermoplastic. The calculated temperature rise agreed well with the experimental observation, but the total energy absorbed in the penetration event was underestimated in the calculation, which neglected friction.

The number processing and calculation system: evidence from cognitive neuropsychology.

PubMed

Salguero-Alcañiz, M P; Alameda-Bailén, J R

2015-04-01

Cognitive neuropsychology focuses on the concepts of dissociation and double dissociation. The performance of number processing and calculation tasks by patients with acquired brain injury can be used to characterise the way in which the healthy cognitive system manipulates number symbols and quantities. The objective of this study is to determine the components of the numerical processing and calculation system. Participants consisted of 6 patients with acquired brain injuries in different cerebral localisations. We used Batería de evaluación del procesamiento numérico y el cálculo, a battery assessing number processing and calculation. Data was analysed using the difference in proportions test. Quantitative numerical knowledge is independent from number transcoding, qualitative numerical knowledge, and calculation. Recodification is independent from qualitative numerical knowledge and calculation. Quantitative numerical knowledge and calculation are also independent functions. The number processing and calculation system comprises at least 4 components that operate independently: quantitative numerical knowledge, number transcoding, qualitative numerical knowledge, and calculation. Therefore, each one may be damaged selectively without affecting the functioning of another. According to the main models of number processing and calculation, each component has different characteristics and cerebral localisations. Copyright © 2013 Sociedad Española de Neurología. Published by Elsevier Espana. All rights reserved.

A model of cell wall expansion based on thermodynamics of polymer networks

NASA Technical Reports Server (NTRS)

Veytsman, B. A.; Cosgrove, D. J.

1998-01-01

A theory of cell wall extension is proposed. It is shown that macroscopic properties of cell walls can be explained through the microscopic properties of interpenetrating networks of cellulose and hemicellulose. The qualitative conclusions of the theory agree with the existing experimental data. The dependence of the cell wall yield threshold on the secretion of the wall components is discussed.

The Effect of Exposure to Community Violence on Levels of Aggression: Evidence from a Sample of Jamaican Children

ERIC Educational Resources Information Center

Bailey, Corin; Coore-Desai, Charlene

2012-01-01

Scholars agree that aggression among children can lead to a host of delinquency issues that can last into adulthood. Research has found that exposure to violence is one of the strongest predictors of aggressive behaviour and the use of violence. Utilizing a mix of qualitative and quantitative methodologies, the article seeks to determine the…

The Campus Safety Imperative: A Qualitative Study of A State Higher Education System's Initiatives to Respond to Violence on Campus

ERIC Educational Resources Information Center

Atkins, Kemal M.

2017-01-01

Crisis management is a critical issue facing higher education. Higher education leaders and campus safety advocates agree that the Virginia Tech massacre changed perceptions and approaches to campus safety at colleges and universities nationally. In the University of North Carolina System, it was the two murders of University of North Carolina at…

In situ manufacture of magnetic tunnel junctions by a direct-write process

NASA Astrophysics Data System (ADS)

Costanzi, Barry N.; Riazanova, Anastasia V.; Dan Dahlberg, E.; Belova, Lyubov M.

2014-06-01

In situ construction of Co/SiO2/Co magnetic tunnel junctions using direct-write electron-beam-induced deposition is described. Proof-of-concept devices were built layer by layer depositing the specific components one at a time, allowing device manufacture using a strictly additive process. The devices exhibit a magnetic tunneling signature which agrees qualitatively with the Slonczewski model of magnetic tunneling.

Effectively Managing the Air Force Enterprise Architecture

DTIC Science & Technology

2005-01-18

infrastructure, systems development, and strategic data planning. Denzin and Lincoln suggests that a content analysis is an acceptable research...methodology for this type of data ( Denzin and Lincoln , 2000). Leedy and Ormrod agree that a content analysis is the systematic examination of written...2003). Advances in Mixed Method Design. Thousand Oaks, CA, Sage. Denzin , N. K. and Y. S. Lincoln (2000). Handbook of Qualitative Research

Assessment of Government Quality Indicators (AGQI) in Afghanistan: Initial Assessment in Three Afghan Cities Using a Standardized Assessment Tool and Potential for Application of AGQI in Future Operations

DTIC Science & Technology

2005-06-01

Afghanistan References Bryman A. The debate about quantitative and qualitative research : a question of method or epistemology. British Journal of...offers a significant advance over other assessment methods employed by civil affairs units. Involved units agreed that the process was well worth...1 Methods

How economic contexts shape calculations of yield in biodiversity offsetting.

PubMed

Carver, L; Sullivan, S

2017-10-01

We examined and analyzed methods used to create numerical equivalence between sites affected by development and proposed conservation offset sites. Application of biodiversity offsetting metrics in development impact and mitigation assessments is thought to standardize biodiversity conservation outcomes, sometimes termed yield by those conducting these calculations. The youth of biodiversity offsetting in application, however, means little is known about how biodiversity valuations and offset contracts between development and offset sites are agreed on in practice or about long-term conservation outcomes. We examined how sites were made commensurable and how biodiversity gains or yields were calculated and negotiated for a specific offset contract in a government-led pilot study of biodiversity offsets in England. Over 24 months, we conducted participant observations of various stages in the negotiation of offset contracts through repeated visits to 3 (anonymized) biodiversity offset contract sites. We conducted 50 semistructured interviews of stakeholders in regional and local government, the private sector, and civil society. We used a qualitative data analysis software program (DEDOOSE) to textually analyze interview transcriptions. We also compared successive iterations of biodiversity-offsetting calculation spreadsheets and planning documents. A particular focus was the different iterations of a specific biodiversity impact assessment in which the biodiversity offsetting metric developed by the U.K.'s Department for Environment, Food and Rural Affairs was used. We highlight 3 main findings. First, biodiversity offsetting metrics were amended in creative ways as users adapted inputs to metric calculations to balance and negotiate conflicting requirements. Second, the practice of making different habitats equivalent to each other through the application of biodiversity offsetting metrics resulted in commensuration outcomes that may not provide projected conservation gains. Third, the pressure of creating value for money diminished projected conservation yields. © 2017 The Authors. Conservation Biology published by Wiley Periodicals, Inc. on behalf of Society for Conservation Biology.

The identification of agreed criteria for referral following the dental inspection of children in the school setting.

PubMed

Milsom, K; Tickle, M; Jenner, A; Moulding, G

1999-01-09

To clarify the function of the school based dental inspection. For representatives of the Community Dental Service, General Dental Service and Hospital Dental Service to identify an agreed set of criteria for the referral of children following school dental inspection. Qualitative research methodology used to establish a consensus for the inclusion of referral criteria following dental screening. Ellesmere Port, Cheshire, England. A Delphi technique was used to establish a consensus amongst the study participants on the inclusion of nine possible criteria for referral following dental screening. All participants scored each criterion in the range 1-9, with a score of 1 indicating that referral of individuals with the condition should definitely not take place, and a score of 9 indicating referral should definitely take place. Referral criteria were accepted only if they achieved a group median score of 7 or more, with an interquartile range of three scale points, with the lower value being no less than 7. Four of the nine possible criteria met the agreed group standard for inclusion: 'Sepsis', 'Caries in the secondary dentition', 'Overjet > 10 mm', and 'Registered & caries in the permanent dentition'. It is possible to agree clear criteria for the referral of children following the school dental inspection.

Claimed Versus Calculated Cue-Weighting Systems for Screening Employee Applicants

ERIC Educational Resources Information Center

Blevins, David E.

1975-01-01

This research compares the cue-weighting system which assessors claimed they used with the cue-weighting system one would infer they used based on multiple observations of their assessing behavior. The claimed cue-weighting systems agreed poorly with the empirically calculated cue-weighting systems for all assessors except one who utilized only…

Semiempirical and DFT Investigations of the Dissociation of Alkyl Halides

ERIC Educational Resources Information Center

Waas, Jack R.

2006-01-01

Enthalpy changes corresponding to the gas phase heats of dissociation of 12 organic halides were calculated using two semiempirical methods, the Hartree-Fock method, and two DFT methods. These calculated values were compared to experimental values where possible. All five methods agreed generally with the expected empirically known trends in the…

After Four Decades, Pioneer of Calculator Still Leads K-12 Field

ERIC Educational Resources Information Center

Trotter, Andrew

2007-01-01

Not all educators agree that the best ways to teach mathematics include giving students electronic calculators. But many do, and their view is reflected in the policies and practices of school districts, textbook publishers, testing companies, and state education agencies. That adds up to profits for Texas Instruments Inc., the Dallas-based…

Ab Initio Potential Energy Surface for H-H2

NASA Technical Reports Server (NTRS)

Patridge, Harry; Bauschlicher, Charles W., Jr.; Stallcop, James R.; Levin, Eugene

1993-01-01

Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- 3 micro E(h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces (25-70 kcal/mol above the H-H2 asymptote) at small interatomic separations; the Boothroyd, Keogh, Martin, and Peterson (BKMP) potential energy surface is found to agree with results of the present calculations within the expected uncertainty (+/- 1 kcal/mol) of the fit. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(0)) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

Prediction of the explosion effect of aluminized explosives

NASA Astrophysics Data System (ADS)

Zhang, Qi; Xiang, Cong; Liang, HuiMin

2013-05-01

We present an approach to predict the explosion load for aluminized explosives using a numerical calculation. A code to calculate the species of detonation products of high energy ingredients and those of the secondary reaction of aluminum and the detonation products, velocity of detonation, pressure, temperature and JWL parameters of aluminized explosives has been developed in this study. Through numerical calculations carried out with this code, the predicted JWL parameters for aluminized explosives have been compared with those measured by the cylinder test. The predicted JWL parameters with this code agree with those measured by the cylinder test. Furthermore, the load of explosion for the aluminized explosive was calculated using the numerical simulation by using the JWL equation of state. The loads of explosion for the aluminized explosive obtained using the predicted JWL parameters have been compared with those using the measured JWL parameters. Both of them are almost the same. The numerical results using the predicted JWL parameters show that the explosion air shock wave is the strongest when the mass fraction of aluminum powder in the explosive mixtures is 30%. This result agrees with the empirical data.

INTEGRATED AND FIBER OPTICS: Calculation and measurement of waveguide characteristics of single-mode fiber waveguides with a depressed cladding

NASA Astrophysics Data System (ADS)

Belov, A. V.; Kurkov, Andrei S.; Chikolini, A. V.

1989-02-01

A method was developed for calculating the effective cutoff length, the size of a mode spot, and the chromatic dispersion over the profile of the refractive index (measured in the preform stage) of single-mode fiber waveguides with a depressed cladding. The results of such calculations are shown to agree with the results of measurements of these quantities.

Evaluation of the Pool Critical Assembly Benchmark with Explicitly-Modeled Geometry using MCNP6

DOE PAGES

Kulesza, Joel A.; Martz, Roger Lee

2017-03-01

Despite being one of the most widely used benchmarks for qualifying light water reactor (LWR) radiation transport methods and data, no benchmark calculation of the Oak Ridge National Laboratory (ORNL) Pool Critical Assembly (PCA) pressure vessel wall benchmark facility (PVWBF) using MCNP6 with explicitly modeled core geometry exists. As such, this paper provides results for such an analysis. First, a criticality calculation is used to construct the fixed source term. Next, ADVANTG-generated variance reduction parameters are used within the final MCNP6 fixed source calculations. These calculations provide unadjusted dosimetry results using three sets of dosimetry reaction cross sections of varyingmore » ages (those packaged with MCNP6, from the IRDF-2002 multi-group library, and from the ACE-formatted IRDFF v1.05 library). These results are then compared to two different sets of measured reaction rates. The comparison agrees in an overall sense within 2% and on a specific reaction- and dosimetry location-basis within 5%. Except for the neptunium dosimetry, the individual foil raw calculation-to-experiment comparisons usually agree within 10% but is typically greater than unity. Finally, in the course of developing these calculations, geometry that has previously not been completely specified is provided herein for the convenience of future analysts.« less

The impact of funding deadlines on personal workloads, stress and family relationships: a qualitative study of Australian researchers

PubMed Central

Herbert, Danielle L; Coveney, John; Clarke, Philip; Graves, Nicholas; Barnett, Adrian G

2014-01-01

Objective To examine the impact of applying for funding on personal workloads, stress and family relationships. Design Qualitative study of researchers preparing grant proposals. Setting Web-based survey on applying for the annual National Health and Medical Research Council (NHMRC) Project Grant scheme. Participants Australian researchers (n=215). Results Almost all agreed that preparing their proposals always took top priority over other work (97%) and personal (87%) commitments. Almost all researchers agreed that they became stressed by the workload (93%) and restricted their holidays during the grant writing season (88%). Most researchers agreed that they submitted proposals because chance is involved in being successful (75%), due to performance requirements at their institution (60%) and pressure from their colleagues to submit proposals (53%). Almost all researchers supported changes to the current processes to submit proposals (95%) and peer review (90%). Most researchers (59%) provided extensive comments on the impact of writing proposals on their work life and home life. Six major work life themes were: (1) top priority; (2) career development; (3) stress at work; (4) benefits at work; (5) time spent at work and (6) pressure from colleagues. Six major home life themes were: (1) restricting family holidays; (2) time spent on work at home; (3) impact on children; (4) stress at home; (5) impact on family and friends and (6) impact on partner. Additional impacts on the mental health and well-being of researchers were identified. Conclusions The process of preparing grant proposals for a single annual deadline is stressful, time consuming and conflicts with family responsibilities. The timing of the funding cycle could be shifted to minimise applicant burden, give Australian researchers more time to work on actual research and to be with their families. PMID:24682577

The impact of funding deadlines on personal workloads, stress and family relationships: a qualitative study of Australian researchers.

PubMed

Herbert, Danielle L; Coveney, John; Clarke, Philip; Graves, Nicholas; Barnett, Adrian G

2014-03-28

To examine the impact of applying for funding on personal workloads, stress and family relationships. Qualitative study of researchers preparing grant proposals. Web-based survey on applying for the annual National Health and Medical Research Council (NHMRC) Project Grant scheme. Australian researchers (n=215). Almost all agreed that preparing their proposals always took top priority over other work (97%) and personal (87%) commitments. Almost all researchers agreed that they became stressed by the workload (93%) and restricted their holidays during the grant writing season (88%). Most researchers agreed that they submitted proposals because chance is involved in being successful (75%), due to performance requirements at their institution (60%) and pressure from their colleagues to submit proposals (53%). Almost all researchers supported changes to the current processes to submit proposals (95%) and peer review (90%). Most researchers (59%) provided extensive comments on the impact of writing proposals on their work life and home life. Six major work life themes were: (1) top priority; (2) career development; (3) stress at work; (4) benefits at work; (5) time spent at work and (6) pressure from colleagues. Six major home life themes were: (1) restricting family holidays; (2) time spent on work at home; (3) impact on children; (4) stress at home; (5) impact on family and friends and (6) impact on partner. Additional impacts on the mental health and well-being of researchers were identified. The process of preparing grant proposals for a single annual deadline is stressful, time consuming and conflicts with family responsibilities. The timing of the funding cycle could be shifted to minimise applicant burden, give Australian researchers more time to work on actual research and to be with their families.

Comparison of expectations and beliefs about good teaching in an academic day release medical education program: a qualitative study.

PubMed

van Roermund, Thea A C M; Mokkink, Henk G; Bottema, Ben J A M; van Weel, Chris; Scherpbier, Albert J J A

2014-10-03

In a professional learner-centered(ness) educational environment, communication and alignment of expectations about teaching are indispensable. Professional education of residents could benefit from an analysis and comparison of teachers' and residents' educational expectations and beliefs. Our purpose is to identify success factors and barriers related to aligning expectations and beliefs and building a supportive professional learner-centered educational environment. We conducted semi-structured individual interviews with teachers and semi-structured focus groups with residents. A single interview format was used to make it possible to compare the results. Data were analysed using a qualitative software package (AtlasTi). Data analysis steps were followed by the author team, which identified four domains of good teaching: personal traits, knowledge, relationships and teaching qualities. Teachers and residents agreed about the importance of personal professional characteristics like being a role model and having an open and enthusiastic attitude. They all thought that having a specific knowledge base was essential for teaching. Approaching residents as adult learners was found to be an important element of the learner-centred environment and it was agreed that teachers should take practical experiences to a higher level. However, teachers and residents had different expectations about the practical consequences of being a role model, adult learning, coaching and openness, and the type of knowledge that was needed in the professional development program. Communication about different expectations appeared to be difficult. Teachers and residents agreed on a conceptual level about expectations and beliefs regarding good teaching, but disagreed on an executive level. According to the residents, the disagreement about good teaching was not the biggest barrier to creating alignment and a supportive professional relationship; instead, it was the absence of a proper dialogue regarding issues about expectations and beliefs.

Further tests of plant canopy reflectance models and investigation of non-Lambertian properties of plant canopies

NASA Technical Reports Server (NTRS)

Lemaster, E. W.

1975-01-01

The experimental bidirectional reflectance of cotton is presented and compared to the Suits vegetation model. Some wheat reflectance data are presented for a Mexican dwarf wheat. The general results are that the exchange of source position and detector position gives the same reflectance measurement if the irradiance is purely specular. This agrees with Suites. The reflectance versus sun angle and reflectance versus detector angle do not agree with the Suits predictions. There is qualitative agreement between the Suits model and reflectance versus wavelength, but quantitative agreement has not been observed. Reflectance of a vegetation canopy with detector azimuth shows a change of 10 to 40% for even sun angles near zenith, so it seems advisable to include azimuthal angles into models of vegetation.

A Finite Element Study on Crack Tip Deformation.

DTIC Science & Technology

1976-08-01

REPOPINUMDER • TNOR(.) CONTRACT OR GRANT NUMSER(.) ______ ~~~ ~~~ /I. PERFORMING ORGANIZATION NAME AND ADDRESS 10. PROGRAM ELEMEN T. PROJECT . TASKJ AREA ...that the bulk of the strain measurements agree well with the results of the plane stress calculations except in the small area close to the crack tip...that the bulk of the strain measurements agree veil with the results of the plane stress calcula- tions except in the small area cloae to the crack

Testing and Life Prediction for Composite Rotor Hub Flexbeams

NASA Technical Reports Server (NTRS)

Murri, Gretchen B.

2004-01-01

A summary of several studies of delamination in tapered composite laminates with internal ply-drops is presented. Initial studies used 2D FE models to calculate interlaminar stresses at the ply-ending locations in linear tapered laminates under tension loading. Strain energy release rates for delamination in these laminates indicated that delamination would likely start at the juncture of the tapered and thin regions and grow unstably in both directions. Tests of glass/epoxy and graphite/epoxy linear tapered laminates under axial tension delaminated as predicted. Nonlinear tapered specimens were cut from a full-size helicopter rotor hub and were tested under combined constant axial tension and cyclic transverse bending loading to simulate the loading experienced by a rotorhub flexbeam in flight. For all the tested specimens, delamination began at the tip of the outermost dropped ply group and grew first toward the tapered region. A 2D FE model was created that duplicated the test flexbeam layup, geometry, and loading. Surface strains calculated by the model agreed very closely with the measured surface strains in the specimens. The delamination patterns observed in the tests were simulated in the model by releasing pairs of MPCs along those interfaces. Strain energy release rates associated with the delamination growth were calculated for several configurations and using two different FE analysis codes. Calculations from the codes agreed very closely. The strain energy release rate results were used with material characterization data to predict fatigue delamination onset lives for nonlinear tapered flexbeams with two different ply-dropping schemes. The predicted curves agreed well with the test data for each case studied.

Energy levels, oscillator strengths, and transition probabilities for sulfur-like scandium, Sc VI

NASA Astrophysics Data System (ADS)

El-Maaref, A. A.; Abou Halaka, M. M.; Saddeek, Yasser B.

2017-09-01

Energy levels, Oscillator strengths, and transition probabilities for sulfur-like scandium are calculated using CIV3 code. The calculations have been executed in an intermediate coupling scheme using Breit-Pauli Hamiltonian. The present calculations have been compared with the experimental data and other theoretical calculations. LANL code has been used to confirm the accuracy of the present calculations, where the calculations using CIV3 code agree well with the corresponding values by LANL code. The calculated energy levels and oscillator strengths are in reasonable agreement with the published experimental data and theoretical values. We have calculated lifetimes of some excited levels, as well.

Customising informed consent procedures for people with schizophrenia in India.

PubMed

Chatterjee, Sudipto; Kieselbach, Berit; Naik, Smita; Kumar, Shuba; John, Sujit; Balaji, Madhumitha; Koschorke, Mirja; Dabholkar, Hamid; Varghese, Mathew; Patel, Vikram; Thornicroft, Graham; Thara, Rangaswamy

2015-10-01

There is little information on how the ethical and procedural challenges involved in the informed participation of people with schizophrenia in clinical trials are addressed in low- and middle-income countries (LMICs). The informed consent procedure used in the collaborative community care for people with schizophrenia in India (COPSI) RCT was developed keeping these challenges in mind. We describe the feasibility of conducting the procedure from the trial, researcher and participants perspectives and describe the reasons for people consenting to participate in the trial or refusing to do so. Three sources of information were used to describe the feasibility of the COPSI consent procedure: key process indicators for the trial perspective, data from a specially designed post-interview form for participant's observations and focus group discussion (FGD) with the research interviewers. Categorical data were analysed by calculating frequencies and proportions, while the qualitative data from the FGD, and the reasons for participation or refusal were analysed using a thematic content analysis approach. 434 people with schizophrenia and their primary caregiver(s) were approached for participation in the trial. Consent interviews were conducted with 332, of whom 303 (91%) agreed to participate in the trial. Expectation of improvement was the most common reason for agreeing to participate in the trial, while concerns related to the potential disclosure of the illness, especially for women, were an important reason for refusing consent. The COPSI consent procedure demonstrates preliminary, observational information about the feasibility of customising informed consent procedures for people with schizophrenia LMIC contexts. This and other similar innovations need to be refined and rigorously tested to develop evidence-based guidelines for informed consent procedures in such settings.

Numerical simulation of a 100-ton ANFO detonation

NASA Astrophysics Data System (ADS)

Weber, P. W.; Millage, K. K.; Crepeau, J. E.; Happ, H. J.; Gitterman, Y.; Needham, C. E.

2015-03-01

This work describes the results from a US government-owned hydrocode (SHAMRC, Second-Order Hydrodynamic Automatic Mesh Refinement Code) that simulated an explosive detonation experiment with 100,000 kg of Ammonium Nitrate-Fuel Oil (ANFO) and 2,080 kg of Composition B (CompB). The explosive surface charge was nearly hemispherical and detonated in desert terrain. Two-dimensional axisymmetric (2D) and three-dimensional (3D) simulations were conducted, with the 3D model providing a more accurate representation of the experimental setup geometry. Both 2D and 3D simulations yielded overpressure and impulse waveforms that agreed qualitatively with experiment, including the capture of the secondary shock observed in the experiment. The 2D simulation predicted the primary shock arrival time correctly but secondary shock arrival time was early. The 2D-predicted impulse waveforms agreed very well with the experiment, especially at later calculation times, and prediction of the early part of the impulse waveform (associated with the initial peak) was better quantitatively for 2D compared to 3D. The 3D simulation also predicted the primary shock arrival time correctly, and secondary shock arrival times in 3D were closer to the experiment than in the 2D results. The 3D-predicted impulse waveform had better quantitative agreement than 2D for the later part of the impulse waveform. The results of this numerical study show that SHAMRC may be used reliably to predict phenomena associated with the 100-ton detonation. The ultimate fidelity of the simulations was limited by both computer time and memory. The results obtained provide good accuracy and indicate that the code is well suited to predicting the outcomes of explosive detonations.

Characterization of soot properties in two-meter JP-8 pool fires.

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

Suo-Anttila, Jill Marie; Jensen, Kirk A.; Blevins, Linda Gail

2005-02-01

The thermal hazard posed by large hydrocarbon fires is dominated by the radiative emission from high temperature soot. Since the optical properties of soot, especially in the infrared region of the electromagnetic spectrum, as well as its morphological properties, are not well known, efforts are underway to characterize these properties. Measurements of these soot properties in large fires are important for heat transfer calculations, for interpretation of laser-based diagnostics, and for developing soot property models for fire field models. This research uses extractive measurement diagnostics to characterize soot optical properties, morphology, and composition in 2 m pool fires. For measurementmore » of the extinction coefficient, soot extracted from the flame zone is transported to a transmission cell where measurements are made using both visible and infrared lasers. Soot morphological properties are obtained by analysis via transmission electron microscopy of soot samples obtained thermophoretically within the flame zone, in the overfire region, and in the transmission cell. Soot composition, including carbon-to-hydrogen ratio and polycyclic aromatic hydrocarbon concentration, is obtained by analysis of soot collected on filters. Average dimensionless extinction coefficients of 8.4 {+-} 1.2 at 635 nm and 8.7 {+-} 1.1 at 1310 nm agree well with recent measurements in the overfire region of JP-8 and other fuels in lab-scale burners and fires. Average soot primary particle diameters, radius of gyration, and fractal dimensions agree with these recent studies. Rayleigh-Debye-Gans theory of scattering applied to the measured fractal parameters shows qualitative agreement with the trends in measured dimensionless extinction coefficients. Results of the density and chemistry are detailed in the report.« less

6Li in a three-body model with realistic Forces: Separable versus nonseparable approach

NASA Astrophysics Data System (ADS)

Hlophe, L.; Lei, Jin; Elster, Ch.; Nogga, A.; Nunes, F. M.

2017-12-01

Background: Deuteron induced reactions are widely used to probe nuclear structure and astrophysical information. Those (d ,p ) reactions may be viewed as three-body reactions and described with Faddeev techniques. Purpose: Faddeev equations in momentum space have a long tradition of utilizing separable interactions in order to arrive at sets of coupled integral equations in one variable. However, it needs to be demonstrated that their solution based on separable interactions agrees exactly with solutions based on nonseparable forces. Methods: Momentum space Faddeev equations are solved with nonseparable and separable forces as coupled integral equations. Results: The ground state of 6Li is calculated via momentum space Faddeev equations using the CD-Bonn neutron-proton force and a Woods-Saxon type neutron(proton)-4He force. For the latter the Pauli-forbidden S -wave bound state is projected out. This result is compared to a calculation in which the interactions in the two-body subsystems are represented by separable interactions derived in the Ernst-Shakin-Thaler (EST) framework. Conclusions: We find that calculations based on the separable representation of the interactions and the original interactions give results that agree to four significant figures for the binding energy, provided that energy and momentum support points of the EST expansion are chosen independently. The momentum distributions computed in both approaches also fully agree with each other.

The law criminalizing attempted suicide in Ghana: the views of clinical psychologists, emergency ward nurses, and police officers.

PubMed

Hjelmeland, Heidi; Osafo, Joseph; Akotia, Charity S; Knizek, Birthe L

2014-01-01

Attempted suicide is still considered a crime in Ghana. The purpose of this study was to investigate the attitudes toward this law held by health workers and police officers in Ghana so as to provide culture-sensitive arguments to aid in abolishing the law. Qualitative interviews were conducted with eight clinical psychologists, eight emergency ward nurses, and eight police officers. The majority of informants did not agree with the law criminalizing attempted suicide in Ghana, although five of the emergency ward nurses and two police officers did. Arguments for agreeing with the law were that people have no right to take life and that the law has a deterrent effect and thus it will help reduce the suicide rate. The main argument for not agreeing with the law was that suicidal behavior is a mental health issue. Those who argued in favor of the law did not seem to reflect much on the reasons for suicidal behavior. Education on how to understand suicidal behavior and suicidal people may aid the work toward decriminalizing attempted suicide in Ghana.

Pharmacists as immunizers: a survey of community pharmacists' willingness to administer adult immunizations.

PubMed

Edwards, Nicholas; Gorman Corsten, Erin; Kiberd, Mathew; Bowles, Susan; Isenor, Jennifer; Slayter, Kathryn; McNeil, Shelly

2015-04-01

Adult immunization rates worldwide fall below desired targets. Pharmacists are highly accessible healthcare providers with the potential to increase immunization rates among adults by administering vaccines in their practice setting. To determine the attitudes of community-based Canadian pharmacists with respect to expanding their scope of practice to include administration of immunizations. An internet-based survey was emailed to community pharmacists across Canada. The survey was piloted through focus groups for qualitative feedback, tested for content validity, and test-retest reliability prior to dissemination. There were 495 responses to the survey. The majority (88 %) agreed that pharmacists as immunizers would increase public access, improve rates (84 %), and be acceptable to the public (72 %). However, only 68 % agreed that pharmacists should be permitted to immunize. The majority of respondents (90 %) agreed that certification in vaccine administration should be required for pharmacists to administer vaccines. Pharmacists identified education, reimbursement, and negative interactions with other providers as barriers to pharmacists administering vaccines. Canadian pharmacists are willing to expand their scope of practice to include immunization. However, implementation requires professional development and certification in vaccine administration.

Generating log-normal mock catalog of galaxies in redshift space

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

Agrawal, Aniket; Makiya, Ryu; Saito, Shun

We present a public code to generate a mock galaxy catalog in redshift space assuming a log-normal probability density function (PDF) of galaxy and matter density fields. We draw galaxies by Poisson-sampling the log-normal field, and calculate the velocity field from the linearised continuity equation of matter fields, assuming zero vorticity. This procedure yields a PDF of the pairwise velocity fields that is qualitatively similar to that of N-body simulations. We check fidelity of the catalog, showing that the measured two-point correlation function and power spectrum in real space agree with the input precisely. We find that a linear biasmore » relation in the power spectrum does not guarantee a linear bias relation in the density contrasts, leading to a cross-correlation coefficient of matter and galaxies deviating from unity on small scales. We also find that linearising the Jacobian of the real-to-redshift space mapping provides a poor model for the two-point statistics in redshift space. That is, non-linear redshift-space distortion is dominated by non-linearity in the Jacobian. The power spectrum in redshift space shows a damping on small scales that is qualitatively similar to that of the well-known Fingers-of-God (FoG) effect due to random velocities, except that the log-normal mock does not include random velocities. This damping is a consequence of non-linearity in the Jacobian, and thus attributing the damping of the power spectrum solely to FoG, as commonly done in the literature, is misleading.« less

Working on the Edge: The Meaning of Work for People Recovering from Severe Mental Distress in Norway

ERIC Educational Resources Information Center

Borg, Marit; Kristiansen, Kristjana

2008-01-01

Most citizens with long-term mental distress want a real job, and both Norway and European policies agree that work is a crucial part of social inclusion goals. Yet we know little about the actual impact of work on the recovery process for people with severe and often enduring mental distress. This article reports findings from a qualitative study…

A qualitative study of condom use among married couples in Kampala, Uganda.

PubMed

Williamson, Nancy E; Liku, Jennifer; McLoughlin, Kerry; Nyamongo, Isaac K; Nakayima, Flavia

2006-11-01

Twenty-five years into the HIV/AIDS epidemic, condom use among married/stable couples remains low and under-researched in developing countries, even countries with high HIV prevalence. Introducing condoms into a long-standing relationship, in spite of HIV risk, is likely to be awkward. We conducted a qualitative study in Kampala, Uganda, with 39 couples reporting 100% condom use in the previous three months. The women were recruited from among women in a clinical trial who were using condoms and whose partners also agreed to participate. Twenty-two of the women and six of the men reported having taken the initiative to suggest condom use; the remaining couples disagreed who raised the subject first. Women used insistence, refusal to have sex, persuasion, and condoms for family planning or to protect children, which helped to deflect distrust and get their partner to agree. Some men resisted initially but their reactions were often more positive than expected. Men's reasons for accepting condoms were to please their partner, protect her from HIV, protect their children, protect themselves and, in some cases, continue having other partners. Although condom use is a couple behaviour, an encouraging environment and condom availability are all crucial to increasing condom use by couples in settings like Uganda.

Development of a ReaxFF reactive force field for ammonium nitrate and application to shock compression and thermal decomposition.

PubMed

Shan, Tzu-Ray; van Duin, Adri C T; Thompson, Aidan P

2014-02-27

We have developed a new ReaxFF reactive force field parametrization for ammonium nitrate. Starting with an existing nitramine/TATB ReaxFF parametrization, we optimized it to reproduce electronic structure calculations for dissociation barriers, heats of formation, and crystal structure properties of ammonium nitrate phases. We have used it to predict the isothermal pressure-volume curve and the unreacted principal Hugoniot states. The predicted isothermal pressure-volume curve for phase IV solid ammonium nitrate agreed with electronic structure calculations and experimental data within 10% error for the considered range of compression. The predicted unreacted principal Hugoniot states were approximately 17% stiffer than experimental measurements. We then simulated thermal decomposition during heating to 2500 K. Thermal decomposition pathways agreed with experimental findings.

Helicity moduli of three-dimensional dilute XY models

NASA Astrophysics Data System (ADS)

Garg, Anupam; Pandit, Rahul; Solla, Sara A.; Ebner, C.

1984-07-01

The helicity moduli of various dilute, classical XY models on three-dimensional lattices are studied with a view to understanding some aspects of the superfluidity of 4He in Vycor glass. A spinwave calculation is used to obtain the low-temperature helicity modulus of a regularly-diluted XY model. A similar calculation is performed for the randomly bond-diluted and site-diluted XY models in the limit of low dilution. A Monte Carlo simulation is used to obtain the helicity modulus of the randomly bond-diluted XY model over a wide range of temperature and dilution. It is found that the randomly diluted models do agree and the regularly diluted model does not agree with certain experimentally found features of the variation in superfluid fraction with coverage of 4He in Vycor glass.

Lattice calculation of electric dipole moments and form factors of the nucleon

NASA Astrophysics Data System (ADS)

Abramczyk, M.; Aoki, S.; Blum, T.; Izubuchi, T.; Ohki, H.; Syritsyn, S.

2017-07-01

We analyze commonly used expressions for computing the nucleon electric dipole form factors (EDFF) F3 and moments (EDM) on a lattice and find that they lead to spurious contributions from the Pauli form factor F2 due to inadequate definition of these form factors when parity mixing of lattice nucleon fields is involved. Using chirally symmetric domain wall fermions, we calculate the proton and the neutron EDFF induced by the C P -violating quark chromo-EDM interaction using the corrected expression. In addition, we calculate the electric dipole moment of the neutron using a background electric field that respects time translation invariance and boundary conditions, and we find that it decidedly agrees with the new formula but not the old formula for F3. Finally, we analyze some selected lattice results for the nucleon EDM and observe that after the correction is applied, they either agree with zero or are substantially reduced in magnitude, thus reconciling their difference from phenomenological estimates of the nucleon EDM.

Controlling sign problems in spin models using tensor renormalization

NASA Astrophysics Data System (ADS)

Denbleyker, Alan; Liu, Yuzhi; Meurice, Y.; Qin, M. P.; Xiang, T.; Xie, Z. Y.; Yu, J. F.; Zou, Haiyuan

2014-01-01

We consider the sign problem for classical spin models at complex β =1/g02 on L ×L lattices. We show that the tensor renormalization group method allows reliable calculations for larger Imβ than the reweighting Monte Carlo method. For the Ising model with complex β we compare our results with the exact Onsager-Kaufman solution at finite volume. The Fisher zeros can be determined precisely with the tensor renormalization group method. We check the convergence of the tensor renormalization group method for the O(2) model on L×L lattices when the number of states Ds increases. We show that the finite size scaling of the calculated Fisher zeros agrees very well with the Kosterlitz-Thouless transition assumption and predict the locations for larger volume. The location of these zeros agree with Monte Carlo reweighting calculation for small volume. The application of the method for the O(2) model with a chemical potential is briefly discussed.

Probabilistic atlas-based segmentation of combined T1-weighted and DUTE MRI for calculation of head attenuation maps in integrated PET/MRI scanners.

PubMed

Poynton, Clare B; Chen, Kevin T; Chonde, Daniel B; Izquierdo-Garcia, David; Gollub, Randy L; Gerstner, Elizabeth R; Batchelor, Tracy T; Catana, Ciprian

2014-01-01

We present a new MRI-based attenuation correction (AC) approach for integrated PET/MRI systems that combines both segmentation- and atlas-based methods by incorporating dual-echo ultra-short echo-time (DUTE) and T1-weighted (T1w) MRI data and a probabilistic atlas. Segmented atlases were constructed from CT training data using a leave-one-out framework and combined with T1w, DUTE, and CT data to train a classifier that computes the probability of air/soft tissue/bone at each voxel. This classifier was applied to segment the MRI of the subject of interest and attenuation maps (μ-maps) were generated by assigning specific linear attenuation coefficients (LACs) to each tissue class. The μ-maps generated with this "Atlas-T1w-DUTE" approach were compared to those obtained from DUTE data using a previously proposed method. For validation of the segmentation results, segmented CT μ-maps were considered to the "silver standard"; the segmentation accuracy was assessed qualitatively and quantitatively through calculation of the Dice similarity coefficient (DSC). Relative change (RC) maps between the CT and MRI-based attenuation corrected PET volumes were also calculated for a global voxel-wise assessment of the reconstruction results. The μ-maps obtained using the Atlas-T1w-DUTE classifier agreed well with those derived from CT; the mean DSCs for the Atlas-T1w-DUTE-based μ-maps across all subjects were higher than those for DUTE-based μ-maps; the atlas-based μ-maps also showed a lower percentage of misclassified voxels across all subjects. RC maps from the atlas-based technique also demonstrated improvement in the PET data compared to the DUTE method, both globally as well as regionally.

Nonadiabatic dynamics of electron transfer in solution: Explicit and implicit solvent treatments that include multiple relaxation time scales

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

Schwerdtfeger, Christine A.; Soudackov, Alexander V.; Hammes-Schiffer, Sharon, E-mail: shs3@illinois.edu

2014-01-21

The development of efficient theoretical methods for describing electron transfer (ET) reactions in condensed phases is important for a variety of chemical and biological applications. Previously, dynamical dielectric continuum theory was used to derive Langevin equations for a single collective solvent coordinate describing ET in a polar solvent. In this theory, the parameters are directly related to the physical properties of the system and can be determined from experimental data or explicit molecular dynamics simulations. Herein, we combine these Langevin equations with surface hopping nonadiabatic dynamics methods to calculate the rate constants for thermal ET reactions in polar solvents formore » a wide range of electronic couplings and reaction free energies. Comparison of explicit and implicit solvent calculations illustrates that the mapping from explicit to implicit solvent models is valid even for solvents exhibiting complex relaxation behavior with multiple relaxation time scales and a short-time inertial response. The rate constants calculated for implicit solvent models with a single solvent relaxation time scale corresponding to water, acetonitrile, and methanol agree well with analytical theories in the Golden rule and solvent-controlled regimes, as well as in the intermediate regime. The implicit solvent models with two relaxation time scales are in qualitative agreement with the analytical theories but quantitatively overestimate the rate constants compared to these theories. Analysis of these simulations elucidates the importance of multiple relaxation time scales and the inertial component of the solvent response, as well as potential shortcomings of the analytical theories based on single time scale solvent relaxation models. This implicit solvent approach will enable the simulation of a wide range of ET reactions via the stochastic dynamics of a single collective solvent coordinate with parameters that are relevant to experimentally accessible systems.« less

On the Mechanism and Rate of Spontaneous Decomposition of Amino Acids

PubMed Central

Alexandrova, Anastassia N.; Jorgensen, William L.

2011-01-01

Spontaneous decarboxylation of amino acids is among the slowest known reactions; it is much less facile than the cleavage of amide bonds in polypeptides. Establishment of the kinetics and mechanisms for this fundamental reaction is important for gauging the proficiency of enzymes. In the present study, multiple mechanisms for glycine decomposition in water are explored using QM/MM Monte Carlo simulations and free energy perturbation theory. Simple CO2 detachment emerges as the preferred pathway for decarboxylation; it is followed by water-assisted proton transfer to yield the products, CO2 and methylamine. The computed free energy of activation of 45 kcal/mol, and the resulting rate-constant of 1 × 10−21 s−1, can be compared with an extrapolated experimental rate constant of ~2 × 10−17 s−1 at 25 °C. The half-life for the reaction is more than 1 billion years. Furthermore, examination of deamination finds simple NH3-detachment yielding α-lactone to be the favored route, though it is less facile than decarboxylation by kcal/mol. Ab initio and DFT calculations with the CPCM hydration model were also carried out for the reactions; the computed free energies of activation for glycine decarboxylation agree with the QM/MM result, while deamination is predicted to be more favorable. QM/MM calculations were also performed for decarboxylation of alanine; the computed barrier is 2 kcal/mol higher than for glycine in qualitative accord with experiment. PMID:21995727

Photodissociation of water. II. Wave packet calculations for the photofragmentation of H2O and D2O in the B˜ band

NASA Astrophysics Data System (ADS)

van Harrevelt, Rob; van Hemert, Marc C.

2000-04-01

A complete three-dimensional quantum mechanical description of the photodissociation of water in the B˜ band, starting from its rotational ground state, is presented. In order to include B˜-X˜ vibronic coupling and the B˜-Ã Renner-Teller coupling, diabatic electronic states have been constructed from adiabatic electronic states and matrix elements of the electronic angular momentum operators, following the procedure developed by A. J. Dobbyn and P. J. Knowles [Mol. Phys. 91, 1107 (1997)], using the ab initio results discussed in the preceding paper. The dynamics is studied using wave packet methods, and the evolution of the time-dependent wave function is discussed in detail. Results for the H2O and D2O absorption spectra, OH(A)/OH(X) and OD(A)/OD(X) branching ratios, and rovibrational distributions of the OH and OD fragments are presented and compared with available experimental data. The present theoretical results agree at least qualitatively with the experiments. The calculations show that the absorption spectrum and the product state distributions are strongly influenced by long-lived resonances on the adiabatic B˜ state. It is also shown that molecular rotation plays an important role in the photofragmentation process, due to both the Renner-Teller B˜-X˜ mixing, and the strong effect of out-of-plane molecular rotations (K>0) on the dynamics at near linear HOH and HHO geometries.

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.

Comparison of Calculated and Experimental Temperatures and Coolant Pressure Losses for a Cascade of Small Air-Cooled Turbine Rotor Blades

NASA Technical Reports Server (NTRS)

Stepka, Francis S

1958-01-01

Average spanwise blade temperatures and cooling-air pressure losses through a small (1.4-in, span, 0.7-in, chord) air-cooled turbine blade were calculated and are compared with experimental nonrotating cascade data. Two methods of calculating the blade spanwise metal temperature distributions are presented. The method which considered the effect of the length-to-diameter ratio of the coolant passage on the blade-to-coolant heat-transfer coefficient and assumed constant coolant properties based on the coolant bulk temperature gave the best agreement with experimental data. The agreement obtained was within 3 percent at the midspan and tip regions of the blade. At the root region of the blade, the agreement was within 3 percent for coolant flows within the turbulent flow regime and within 10 percent for coolant flows in the laminar regime. The calculated and measured cooling-air pressure losses through the blade agreed within 5 percent. Calculated spanwise blade temperatures for assumed turboprop engine operating conditions of 2000 F turbine-inlet gas temperature and flight conditions of 300 knots at a 30,000-foot altitude agreed well with those obtained by the extrapolation of correlated experimental data of a static cascade investigation of these blades.

Psychosocial Support Issues Affecting Older Patients: A Cross-sectional Paramedic Perspective.

PubMed

Ross, Linda; Jennings, Paul; Williams, Brett

2017-01-01

This research aimed to gain an understanding of the psychosocial support needs of older patients in the out-of-hospital setting from the perspective of paramedics. Specifically, we investigate if and how paramedics are able to meet the needs of older adults, and the barriers preventing them from achieving this. This study was a cross-sectional study utilizing a sequential design with both quantitative and qualitative methodologies. All participants agreed or strongly agreed that older patients have needs beyond the physical and that they would like to do more for older patients. Paramedics discussed that psychosocial support issues are rarely in isolation and straightforward but were often coupled with broader, longer term physical health and social support issues. They would like to be able to do more for patients but feel hamstrung by lack of time, resources, and know-how.

The introduction of an interprofessional education module: students' perceptions.

PubMed

Cusack, Tara; O'Donoghue, Grainne

2012-01-01

The purpose of this study was to examine health science students' perceptions of an interprofessional education (IPE) module delivered by means of problem-based learning (PBL). Ninety-two students from four health science disciplines (medicine, physiotherapy, nursing and diagnostic imaging) elected to participate in this IPE PBL module. An evaluation was undertaken using a questionnaire with quantitative and qualitative components completed at the end of the module. Students were asked to evaluate aspects of the module relating to learning objectives, intellectual stimulation, resources, library information skills, work load and overall satisfaction. Open-ended questions asked students to comment on the best aspects of the module and areas for improvement. Quantitative data were analysed using SPSS version 18 and qualitative data using framework analysis methodology. Of the 92 students that participated in the module, 70 (78%) completed the questionnaire. Over 70% (n = 49) of students positively endorsed the module in terms of the statements posed. Overall satisfaction with the module was high, with 63 (91%) students reporting that they agreed or strongly agreed that they were satisfied with the module. Analysis of qualitative data revealed the following emerging themes in relation to the module: (1) collaboration (learning together with others from different professions); (2) structure (small group work, discussion, teamwork assessment procedures); and (3) content (problem diversity). The introduction of this IPE module for health science students was well received. Students valued the opportunity to work in small groups with individuals from other health science disciplines. Students highlighted module structure and content as being important elements for consideration when developing IPE. Further research is required in order to define whether improving communication and collaboration skills will ultimately lead to improved quality in patient care.

A border-ownership model based on computational electromagnetism.

PubMed

Zainal, Zaem Arif; Satoh, Shunji

2018-03-01

The mathematical relation between a vector electric field and its corresponding scalar potential field is useful to formulate computational problems of lower/middle-order visual processing, specifically related to the assignment of borders to the side of the object: so-called border ownership (BO). BO coding is a key process for extracting the objects from the background, allowing one to organize a cluttered scene. We propose that the problem is solvable simultaneously by application of a theorem of electromagnetism, i.e., "conservative vector fields have zero rotation, or "curl." We hypothesize that (i) the BO signal is definable as a vector electric field with arrowheads pointing to the inner side of perceived objects, and (ii) its corresponding scalar field carries information related to perceived order in depth of occluding/occluded objects. A simple model was developed based on this computational theory. Model results qualitatively agree with object-side selectivity of BO-coding neurons, and with perceptions of object order. The model update rule can be reproduced as a plausible neural network that presents new interpretations of existing physiological results. Results of this study also suggest that T-junction detectors are unnecessary to calculate depth order. Copyright © 2017 Elsevier Ltd. All rights reserved.

The origin of neutron biological effectiveness as a function of energy.

PubMed

Baiocco, G; Barbieri, S; Babini, G; Morini, J; Alloni, D; Friedland, W; Kundrát, P; Schmitt, E; Puchalska, M; Sihver, L; Ottolenghi, A

2016-09-22

The understanding of the impact of radiation quality in early and late responses of biological targets to ionizing radiation exposure necessarily grounds on the results of mechanistic studies starting from physical interactions. This is particularly true when, already at the physical stage, the radiation field is mixed, as it is the case for neutron exposure. Neutron Relative Biological Effectiveness (RBE) is energy dependent, maximal for energies ~1 MeV, varying significantly among different experiments. The aim of this work is to shed light on neutron biological effectiveness as a function of field characteristics, with a comprehensive modeling approach: this brings together transport calculations of neutrons through matter (with the code PHITS) and the predictive power of the biophysical track structure code PARTRAC in terms of DNA damage evaluation. Two different energy dependent neutron RBE models are proposed: the first is phenomenological and based only on the characterization of linear energy transfer on a microscopic scale; the second is purely ab-initio and based on the induction of complex DNA damage. Results for the two models are compared and found in good qualitative agreement with current standards for radiation protection factors, which are agreed upon on the basis of RBE data.

The origin of neutron biological effectiveness as a function of energy

NASA Astrophysics Data System (ADS)

Baiocco, G.; Barbieri, S.; Babini, G.; Morini, J.; Alloni, D.; Friedland, W.; Kundrát, P.; Schmitt, E.; Puchalska, M.; Sihver, L.; Ottolenghi, A.

2016-09-01

The understanding of the impact of radiation quality in early and late responses of biological targets to ionizing radiation exposure necessarily grounds on the results of mechanistic studies starting from physical interactions. This is particularly true when, already at the physical stage, the radiation field is mixed, as it is the case for neutron exposure. Neutron Relative Biological Effectiveness (RBE) is energy dependent, maximal for energies ~1 MeV, varying significantly among different experiments. The aim of this work is to shed light on neutron biological effectiveness as a function of field characteristics, with a comprehensive modeling approach: this brings together transport calculations of neutrons through matter (with the code PHITS) and the predictive power of the biophysical track structure code PARTRAC in terms of DNA damage evaluation. Two different energy dependent neutron RBE models are proposed: the first is phenomenological and based only on the characterization of linear energy transfer on a microscopic scale; the second is purely ab-initio and based on the induction of complex DNA damage. Results for the two models are compared and found in good qualitative agreement with current standards for radiation protection factors, which are agreed upon on the basis of RBE data.

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

NASA Astrophysics Data System (ADS)

Chan, Hong-Mo; Tsou, Sheung Tsun

2015-10-01

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

Modeling multiscale evolution of numerous voids in shocked brittle material.

PubMed

Yu, Yin; Wang, Wenqiang; He, Hongliang; Lu, Tiecheng

2014-04-01

The influence of the evolution of numerous voids on macroscopic properties of materials is a multiscale problem that challenges computational research. A shock-wave compression model for brittle material, which can obtain both microscopic evolution and macroscopic shock properties, was developed using discrete element methods (lattice model). Using a model interaction-parameter-mapping procedure, qualitative features, as well as trends in the calculated shock-wave profiles, are shown to agree with experimental results. The shock wave splits into an elastic wave and a deformation wave in porous brittle materials, indicating significant shock plasticity. Void collapses in the deformation wave were the natural reason for volume shrinkage and deformation. However, media slippage and rotation deformations indicated by complex vortex patterns composed of relative velocity vectors were also confirmed as an important source of shock plasticity. With increasing pressure, the contribution from slippage deformation to the final plastic strain increased. Porosity was found to determine the amplitude of the elastic wave; porosity and shock stress together determine propagation speed of the deformation wave, as well as stress and strain on the final equilibrium state. Thus, shock behaviors of porous brittle material can be systematically designed for specific applications.

Kinetic theory of dark solitons with tunable friction.

PubMed

Hurst, Hilary M; Efimkin, Dmitry K; Spielman, I B; Galitski, Victor

2017-05-01

We study controllable friction in a system consisting of a dark soliton in a one-dimensional Bose-Einstein condensate coupled to a noninteracting Fermi gas. The fermions act as impurity atoms, not part of the original condensate, that scatter off of the soliton. We study semiclassical dynamics of the dark soliton, a particlelike object with negative mass, and calculate its friction coefficient. Surprisingly, it depends periodically on the ratio of interspecies (impurity-condensate) to intraspecies (condensate-condensate) interaction strengths. By tuning this ratio, one can access a regime where the friction coefficient vanishes. We develop a general theory of stochastic dynamics for negative-mass objects and find that their dynamics are drastically different from their positive-mass counterparts: they do not undergo Brownian motion. From the exact phase-space probability distribution function (i.e., in position and velocity), we find that both the trajectory and lifetime of the soliton are altered by friction, and the soliton can undergo Brownian motion only in the presence of friction and a confining potential. These results agree qualitatively with experimental observations by Aycock et al. [Proc. Natl. Acad. Sci. USA 114 , 2503 (2017)] in a similar system with bosonic impurity scatterers.

Real-time global MHD simulation of the solar wind interaction with the earth’s magnetosphere

NASA Astrophysics Data System (ADS)

Shimazu, H.; Kitamura, K.; Tanaka, T.; Fujita, S.; Nakamura, M. S.; Obara, T.

2008-11-01

We have developed a real-time global MHD (magnetohydrodynamics) simulation of the solar wind interaction with the earth’s magnetosphere. By adopting the real-time solar wind parameters and interplanetary magnetic field (IMF) observed routinely by the ACE (Advanced Composition Explorer) spacecraft, responses of the magnetosphere are calculated with MHD code. The simulation is carried out routinely on the super computer system at National Institute of Information and Communications Technology (NICT), Japan. The visualized images of the magnetic field lines around the earth, pressure distribution on the meridian plane, and the conductivity of the polar ionosphere, can be referred to on the web site (http://www2.nict.go.jp/y/y223/simulation/realtime/). The results show that various magnetospheric activities are almost reproduced qualitatively. They also give us information how geomagnetic disturbances develop in the magnetosphere in relation with the ionosphere. From the viewpoint of space weather, the real-time simulation helps us to understand the whole image in the current condition of the magnetosphere. To evaluate the simulation results, we compare the AE indices derived from the simulation and observations. The simulation and observation agree well for quiet days and isolated substorm cases in general.

Synthesis of line profiles from models of structured winds

NASA Technical Reports Server (NTRS)

Puls, J.; Feldmeier, A.; Springmann, U. W. E.; Owocki, S. P.; Fullerton, A. W.

1994-01-01

On the basis of a careful analysis of resonance line formation (both for singlets and doublets) in structured winds, present time dependent models of the line driven winds of hot stars are shown to be able to explain a number of observational features with respect to variability and structure: they are (in principle) able to reproduce the black and broad troughs (without any artificial 'turbulence velocity') and the 'blue edge variability' observed in saturate resonance lines: they might explain the 'long lived narrow absorption components' often observed in unsaturated lines at high velocities; they predict a relation between the 'edge velocity' of UV-lines and the radiation temperature of the observed X-ray emission. As a first example of the extent to which theoretical models can be constrained by comparisons between observations and profiles calculated by spectrum synthesis from structured winds, we show here that models with deep-seated onset of structure formation (approximately greater than 1.1 R(sub *)) produce resonance lines which agree qualitatively with observational findings; in contrast, the here presented models with structure formation only well out in the wind (approximately greater than 1.6 R(sub *) fail in this respect.

Self-consistent theory of atomic Fermi gases with a Feshbach resonance at the superfluid transition

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

Liu Xiaji; Hu Hui

2005-12-15

A self-consistent theory is derived to describe the BCS-Bose-Einstein-condensate crossover for a strongly interacting Fermi gas with a Feshbach resonance. In the theory the fluctuation of the dressed molecules, consisting of both preformed Cooper pairs and 'bare' Feshbach molecules, has been included within a self-consistent T-matrix approximation, beyond the Nozieres and Schmitt-Rink strategy considered by Ohashi and Griffin. The resulting self-consistent equations are solved numerically to investigate the normal-state properties of the crossover at various resonance widths. It is found that the superfluid transition temperature T{sub c} increases monotonically at all widths as the effective interaction between atoms becomes moremore » attractive. Furthermore, a residue factor Z{sub m} of the molecule's Green function and a complex effective mass have been determined to characterize the fraction and lifetime of Feshbach molecules at T{sub c}. Our many-body calculations of Z{sub m} agree qualitatively well with recent measurments of the gas of {sup 6}Li atoms near the broad resonance at 834 G. The crossover from narrow to broad resonances has also been studied.« less

Theoretical verification of nonthermal microwave effects on intramolecular reactions.

PubMed

Kanno, Manabu; Nakamura, Kosuke; Kanai, Eri; Hoki, Kunihito; Kono, Hirohiko; Tanaka, Motohiko

2012-03-08

There have been a growing number of articles that report dramatic improvements in the experimental performance of chemical reactions by microwave irradiation compared to that under conventional heating conditions. We theoretically examined whether nonthermal microwave effects on intramolecular reactions exist or not, in particular, on Newman-Kwart rearrangements and intramolecular Diels-Alder reactions. The reaction rates of the former calculated by the transition state theory, which consider only the thermal effects of microwaves, agree quantitatively with experimental data, and thus, the increases in reaction rates can be ascribed to dielectric heating of the solvent by microwaves. In contrast, for the latter, the temperature dependence of reaction rates can be explained qualitatively by thermal effects but the possibility of nonthermal effects still remains regardless of whether competitive processes are present or not. The effective intramolecular potential energy surface in the presence of a microwave field suggests that nonthermal effects arising from potential distortion are vanishingly small in intramolecular reactions. It is useful in the elucidation of the reaction mechanisms of microwave synthesis to apply the present theoretical approach with reference to the experiments where thermal and nonthermal effects are separated by screening microwave fields.

Whale song analyses using bioinformatics sequence analysis approaches

NASA Astrophysics Data System (ADS)

Chen, Yian A.; Almeida, Jonas S.; Chou, Lien-Siang

2005-04-01

Animal songs are frequently analyzed using discrete hierarchical units, such as units, themes and songs. Because animal songs and bio-sequences may be understood as analogous, bioinformatics analysis tools DNA/protein sequence alignment and alignment-free methods are proposed to quantify the theme similarities of the songs of false killer whales recorded off northeast Taiwan. The eighteen themes with discrete units that were identified in an earlier study [Y. A. Chen, masters thesis, University of Charleston, 2001] were compared quantitatively using several distance metrics. These metrics included the scores calculated using the Smith-Waterman algorithm with the repeated procedure; the standardized Euclidian distance and the angle metrics based on word frequencies. The theme classifications based on different metrics were summarized and compared in dendrograms using cluster analyses. The results agree with earlier classifications derived by human observation qualitatively. These methods further quantify the similarities among themes. These methods could be applied to the analyses of other animal songs on a larger scale. For instance, these techniques could be used to investigate song evolution and cultural transmission quantifying the dissimilarities of humpback whale songs across different seasons, years, populations, and geographic regions. [Work supported by SC Sea Grant, and Ilan County Government, Taiwan.

Kinetic theory of dark solitons with tunable friction

PubMed Central

Hurst, Hilary M.; Efimkin, Dmitry K.; Spielman, I. B.; Galitski, Victor

2018-01-01

We study controllable friction in a system consisting of a dark soliton in a one-dimensional Bose-Einstein condensate coupled to a noninteracting Fermi gas. The fermions act as impurity atoms, not part of the original condensate, that scatter off of the soliton. We study semiclassical dynamics of the dark soliton, a particlelike object with negative mass, and calculate its friction coefficient. Surprisingly, it depends periodically on the ratio of interspecies (impurity-condensate) to intraspecies (condensate-condensate) interaction strengths. By tuning this ratio, one can access a regime where the friction coefficient vanishes. We develop a general theory of stochastic dynamics for negative-mass objects and find that their dynamics are drastically different from their positive-mass counterparts: they do not undergo Brownian motion. From the exact phase-space probability distribution function (i.e., in position and velocity), we find that both the trajectory and lifetime of the soliton are altered by friction, and the soliton can undergo Brownian motion only in the presence of friction and a confining potential. These results agree qualitatively with experimental observations by Aycock et al. [Proc. Natl. Acad. Sci. USA 114, 2503 (2017)] in a similar system with bosonic impurity scatterers. PMID:29744482

The origin of neutron biological effectiveness as a function of energy

PubMed Central

Baiocco, G.; Barbieri, S.; Babini, G.; Morini, J.; Alloni, D.; Friedland, W.; Kundrát, P.; Schmitt, E.; Puchalska, M.; Sihver, L.; Ottolenghi, A.

2016-01-01

The understanding of the impact of radiation quality in early and late responses of biological targets to ionizing radiation exposure necessarily grounds on the results of mechanistic studies starting from physical interactions. This is particularly true when, already at the physical stage, the radiation field is mixed, as it is the case for neutron exposure. Neutron Relative Biological Effectiveness (RBE) is energy dependent, maximal for energies ~1 MeV, varying significantly among different experiments. The aim of this work is to shed light on neutron biological effectiveness as a function of field characteristics, with a comprehensive modeling approach: this brings together transport calculations of neutrons through matter (with the code PHITS) and the predictive power of the biophysical track structure code PARTRAC in terms of DNA damage evaluation. Two different energy dependent neutron RBE models are proposed: the first is phenomenological and based only on the characterization of linear energy transfer on a microscopic scale; the second is purely ab-initio and based on the induction of complex DNA damage. Results for the two models are compared and found in good qualitative agreement with current standards for radiation protection factors, which are agreed upon on the basis of RBE data. PMID:27654349

Calculating electron cyclotron current drive stabilization of resistive tearing modes in a nonlinear magnetohydrodynamic model

NASA Astrophysics Data System (ADS)

Jenkins, Thomas G.; Kruger, Scott E.; Hegna, C. C.; Schnack, Dalton D.; Sovinec, Carl R.

2010-01-01

A model which incorporates the effects of electron cyclotron current drive (ECCD) into the magnetohydrodynamic equations is implemented in the NIMROD code [C. R. Sovinec et al., J. Comput. Phys. 195, 355 (2004)] and used to investigate the effect of ECCD injection on the stability, growth, and dynamical behavior of magnetic islands associated with resistive tearing modes. In addition to qualitatively and quantitatively agreeing with numerical results obtained from the inclusion of localized ECCD deposition in static equilibrium solvers [A. Pletzer and F. W. Perkins, Phys. Plasmas 6, 1589 (1999)], predictions from the model further elaborate the role which rational surface motion plays in these results. The complete suppression of the (2,1) resistive tearing mode by ECCD is demonstrated and the relevant stabilization mechanism is determined. Consequences of the shifting of the mode rational surface in response to the injected current are explored, and the characteristic short-time responses of resistive tearing modes to spatial ECCD alignments which are stabilizing are also noted. We discuss the relevance of this work to the development of more comprehensive predictive models for ECCD-based mitigation and control of neoclassical tearing modes.

Relativistic quantum mechanical calculations of electron-impact broadening for spectral lines in Be-like ions

NASA Astrophysics Data System (ADS)

Duan, B.; Bari, M. A.; Wu, Z. Q.; Jun, Y.; Li, Y. M.; Wang, J. G.

2012-11-01

Aims: We present relativistic quantum mechanical calculations of electron-impact broadening of the singlet and triplet transition 2s3s ← 2s3p in four Be-like ions from N IV to Ne VII. Methods: In our theoretical calculations, the K-matrix and related symmetry information determined by the colliding systems are generated by the DARC codes. Results: A careful comparison between our calculations and experimental results shows good agreement. Our calculated widths of spectral lines also agree with earlier theoretical results. Our investigations provide new methods of calculating electron-impact broadening parameters for plasma diagnostics.

Objective image characterization of a spectral CT scanner with dual-layer detector

NASA Astrophysics Data System (ADS)

Ozguner, Orhan; Dhanantwari, Amar; Halliburton, Sandra; Wen, Gezheng; Utrup, Steven; Jordan, David

2018-01-01

This work evaluated the performance of a detector-based spectral CT system by obtaining objective reference data, evaluating attenuation response of iodine and accuracy of iodine quantification, and comparing conventional CT and virtual monoenergetic images in three common phantoms. Scanning was performed using the hospital’s clinical adult body protocol. Modulation transfer function (MTF) was calculated for a tungsten wire and visual line pair targets were evaluated. Image noise power spectrum (NPS) and pixel standard deviation were calculated. MTF for monoenergetic images agreed with conventional images within 0.05 lp cm-1. NPS curves indicated that noise texture of 70 keV monoenergetic images is similar to conventional images. Standard deviation measurements showed monoenergetic images have lower noise except at 40 keV. Mean CT number and CNR agreed with conventional images at 75 keV. Measured iodine concentration agreed with true concentration within 6% for inserts at the center of the phantom. Performance of monoenergetic images at detector based spectral CT is the same as, or better than, that of conventional images. Spectral acquisition and reconstruction with a detector based platform represents the physical behaviour of iodine as expected and accurately quantifies the material concentration.

76 FR 37825 - Agency Information Collection Activities; Generic Clearance for the Collection of Qualitative...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-06-28

... requirements or power calculations that justify the proposed sample size, the expected response rate, methods... Activities; Generic Clearance for the Collection of Qualitative Feedback on Agency Service Delivery AGENCY: U...): ``Generic Clearance for the Collection of Qualitative Feedback on Agency Service Delivery '' to OMB for...

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

Avrett, E.; Tian, H.; Landi, E.

Semiempirical atmospheric modeling attempts to match an observed spectrum by finding the temperature distribution and other physical parameters along the line of sight through the emitting region such that the calculated spectrum agrees with the observed one. In this paper we take the observed spectrum of a sunspot and the quiet Sun in the EUV wavelength range 668–1475 Å from the 2001 SUMER atlas of Curdt et al. to determine models of the two atmospheric regions, extending from the photosphere through the overlying chromosphere into the transition region. We solve the coupled statistical equilibrium and optically thick radiative transfer equationsmore » for a set of 32 atoms and ions. The atoms that are part of molecules are treated separately, and are excluded from the atomic abundances and atomic opacities. We compare the Mg ii k line profile observations from the Interface Region Imaging Spectrograph with the profiles calculated from the two models. The calculated profiles for the sunspot are substantially lower than the observed ones, based on the SUMER models. The only way we have found to raise the calculated Mg ii lines to agree with the observations is to introduce illumination of the sunspot from the surrounding active region.« less

Conformational stability and force field of short-chain linear chlorophosphazenes: MNDO calculations, {sup 31}P NMR, vibrational spectra, and normal coordinate analyses of Cl{sub 3}PN(PCl{sub 2}N){sub n}P(O)Cl{sub 2} and [Cl{sub 3}PN(PCl{sub 2}N){sub n}PCl{sub 3}][PCl{sub 6}] (n = 1,2)

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

Bougeard, D.; Bremard, C.; De Jaeger, R.

1992-10-29

The Raman spectra of Cl{sub 3}PN(PCl{sub 2}N){pi}P(O)Cl{sub 2} and [Cl{sub 3}PN(PCl{sub 2}N){pi}PCl{sub 3}]{sup +}PCl{sub 6}{sup {minus}} (n = 1,2) were recorded in the solid and liquid states at different temperatures. The qualitative depolarization ratios were obtained in the liquid phase. A {sup 31}P NMR study for the molecular compounds showed a coalescence phenomenon near 220 K. The potential energy around the PN bonds for the Cl{sub 3}PN(PCl{sub 2}N)P(O)Cl{sub 2} molecule and [Cl{sub 3}PN(PCl{sub 2}N){sub 2}PCl{sub 3}]{sup +} cation are derived from MNDO (modified neglect of diatomic overlap) calculations. The stable conformations are found to be trans-cis for Cl{sub 3}PN(PCl{sub 2}N)P(O)Cl{submore » 2} and [Cl{sub 3}PN(PCl{sub 2}N){sub 2}PCl{sub 3}]{sup +}. The calculated structural parameters agree well with the X-ray experimental data. The frequencies obtained by normal coordinate analysis are in good agreement with the observed ones. The MNDO calculation of the harmonic force field is in reasonable agreement with the experimental values. The force constant values assigned to torsional modes around the PN bonds correspond to low barriers for the internal rotations. The easy internal rotation around the P-N and P{double_bond}N bonds can explain the flexibility of the phosphazene backbone and the elastomeric properties of the phosphazene polymers. 46 refs., 6 figs., 3 tabs.« less

31 CFR 205.6 - What is a Treasury-State agreement?

Code of Federal Regulations, 2010 CFR

2010-07-01

... EFFICIENT FEDERAL-STATE FUNDS TRANSFERS Rules Applicable to Federal Assistance Programs Included in a... documents the accepted funding techniques and methods for calculating interest agreed upon by us and a State...

Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

DOE PAGES

Chaudhari, Mangesh I.; Nair, Jijeesh R.; Pratt, Lawrence R.; ...

2016-10-21

Lithium-ion solvation and diffusion properties in ethylene carbonate (EC) and propylene carbonate (PC) were studied by molecular simulation, experiments, and electronic structure calculations. Studies carried out in water provide a reference for interpretation. Classical molecular dynamics simulation results are compared to ab initio molecular dynamics to assess nonpolarizable force field parameters for solvation structure of the carbonate solvents. Quasi-chemical theory (QCT) was adapted to take advantage of fourfold occupancy of the near-neighbor solvation structure observed in simulations and used to calculate solvation free energies. The computed free energy for transfer of Li + to PC from water, based on electronicmore » structure calculations with cluster-QCT, agrees with the experimental value. The simulation-based direct-QCT results with scaled partial charges agree with the electronic structure-based QCT values. The computed Li +/PF 6 - transference numbers of 0.35/0.65 (EC) and 0.31/0.69 (PC) agree well with NMR experimental values of 0.31/0.69 (EC) and 0.34/0.66 (PC) and similar values obtained here with impedance spectroscopy. These combined results demonstrate that solvent partial charges can be scaled in systems dominated by strong electrostatic interactions to achieve trends in ion solvation and transport properties that are comparable to ab initio and experimental results. Thus, the results support the use of scaled partial charges in simple, nonpolarizable force fields in future studies of these electrolyte solutions.« less

Use of the film The Bridge to augment the suicide curriculum in undergraduate medical education.

PubMed

Retamero, Carolina; Walsh, Leorah; Otero-Perez, Guillermo

2014-10-01

The purpose of this study was to evaluate the use and reception of the movie The Bridge as complementary to the suicide curriculum of medical students. One hundred eighty second-year medical students watched The Bridge as a part of the neuroscience curriculum in understanding suicide. They completed a pre- and post-movie survey regarding the understanding of suicide risk, reasons for suicide, prevention of suicide, and impact of suicide on surviving families. The percentage of answers in categories agree, strongly agree, disagree, and strongly disagree were calculated. The significance of results was calculated using paired t tests. Students were also asked to comment on the movie. The comments were grouped according to themes, and the percentages of comments on each theme were calculated. Students consistently reported they found watching the movie The Bridge to be valuable. Students were very receptive to the idea of using a movie to augment instruction on suicide and agreed that it reinforced concepts used in lecture. They also believed that The Bridge should be shown to people in the medical field, and more than 80 % of students had detailed comments to make about one or more people in the story or about the story in general. The Bridge represents a useful method for instructing students and residents on suicide and has utility in medical education. It can and should be used alongside lectures for assisting in education about suicide.

The Ultracool Typing Kit - An Open-Source, Qualitative Spectral Typing GUI for L Dwarfs

NASA Astrophysics Data System (ADS)

Schwab, Ellianna; Cruz, Kelle; Núñez, Alejandro; Burgasser, Adam J.; Rice, Emily; Reid, Neill; Faherty, Jacqueline K.; BDNYC

2018-01-01

The Ultracool Typing Kit (UTK) is an open-source graphical user interface for classifying the NIR spectral types of L dwarfs, including field and low-gravity dwarfs spanning L0-L9. The user is able to input an NIR spectrum and qualitatively compare the input spectrum to a full suite of spectral templates, including low-gravity beta and gamma templates. The user can choose to view the input spectrum as both a band-by-band comparison with the templates and a full bandwidth comparison with NIR spectral standards. Once an optimal qualitative comparison is selected, the user can save their spectral type selection both graphically and to a database. Using UTK to classify 78 previously typed L dwarfs, we show that a band-by-band classification method more accurately agrees with optical spectral typing systems than previous L dwarf NIR classification schemes. UTK is written in python, released on Zenodo with a BSD-3 clause license and publicly available on the BDNYC Github page.

Mathematical modelling of scanner-specific bowtie filters for Monte Carlo CT dosimetry

NASA Astrophysics Data System (ADS)

Kramer, R.; Cassola, V. F.; Andrade, M. E. A.; de Araújo, M. W. C.; Brenner, D. J.; Khoury, H. J.

2017-02-01

The purpose of bowtie filters in CT scanners is to homogenize the x-ray intensity measured by the detectors in order to improve the image quality and at the same time to reduce the dose to the patient because of the preferential filtering near the periphery of the fan beam. For CT dosimetry, especially for Monte Carlo calculations of organ and tissue absorbed doses to patients, it is important to take the effect of bowtie filters into account. However, material composition and dimensions of these filters are proprietary. Consequently, a method for bowtie filter simulation independent of access to proprietary data and/or to a specific scanner would be of interest to many researchers involved in CT dosimetry. This study presents such a method based on the weighted computer tomography dose index, CTDIw, defined in two cylindrical PMMA phantoms of 16 cm and 32 cm diameter. With an EGSnrc-based Monte Carlo (MC) code, ratios CTDIw/CTDI100,a were calculated for a specific CT scanner using PMMA bowtie filter models based on sigmoid Boltzmann functions combined with a scanner filter factor (SFF) which is modified during calculations until the calculated MC CTDIw/CTDI100,a matches ratios CTDIw/CTDI100,a, determined by measurements or found in publications for that specific scanner. Once the scanner-specific value for an SFF has been found, the bowtie filter algorithm can be used in any MC code to perform CT dosimetry for that specific scanner. The bowtie filter model proposed here was validated for CTDIw/CTDI100,a considering 11 different CT scanners and for CTDI100,c, CTDI100,p and their ratio considering 4 different CT scanners. Additionally, comparisons were made for lateral dose profiles free in air and using computational anthropomorphic phantoms. CTDIw/CTDI100,a determined with this new method agreed on average within 0.89% (max. 3.4%) and 1.64% (max. 4.5%) with corresponding data published by CTDosimetry (www.impactscan.org) for the CTDI HEAD and BODY phantoms, respectively. Comparison with results calculated using proprietary data for the PHILIPS Brilliance 64 scanner showed agreement on average within 2.5% (max. 5.8%) and with data measured for that scanner within 2.1% (max. 3.7%). Ratios of CTDI100,c/CTDI100, p for this study and corresponding data published by CTDosimetry (www.impactscan.org) agree on average within about 11% (max. 28.6%). Lateral dose profiles calculated with the proposed bowtie filter and with proprietary data agreed within 2% (max. 5.9%), and both calculated data agreed within 5.4% (max. 11.2%) with measured results. Application of the proposed bowtie filter and of the exactly modelled filter to human phantom Monte Carlo calculations show agreement on the average within less than 5% (max. 7.9%) for organ and tissue absorbed doses.

Relativity and the lead-acid battery.

PubMed

Ahuja, Rajeev; Blomqvist, Andreas; Larsson, Peter; Pyykkö, Pekka; Zaleski-Ejgierd, Patryk

2011-01-07

The energies of the solid reactants in the lead-acid battery are calculated ab initio using two different basis sets at nonrelativistic, scalar-relativistic, and fully relativistic levels, and using several exchange-correlation potentials. The average calculated standard voltage is 2.13 V, compared with the experimental value of 2.11 V. All calculations agree in that 1.7-1.8 V of this standard voltage arise from relativistic effects, mainly from PbO2 but also from PbSO4.

NEUTRON ENERGY LEVELS IN A DIFFUSE POTENTIAL

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

Ghosh, A.; Sil, N.C.

1960-06-01

The energy eigenvalues of neutrons within the nucleus for a spherically symmetrical potential V(r) = --V/sub 0/STAl + exp{(r-- R)/a}!/sup -1/ are investigated by following a new method of Lanczos for solving the differential equation. The s- and p-state energy levels are calculated for atomic mass 200 with the values of parameters adopted by Feshbach et al. in their calculation of the neutron strength function with a similar potential. The results of the calculation agree closely with those of Malenka. (auth)

Compressible flow across narrow passages: Comparison of theory and experiment for face seals

NASA Technical Reports Server (NTRS)

Allen, G. P.; Wisander, D. W.; Hady, W. F.

1978-01-01

Computer calculation for determining compressible flow across radial face seals were compared with measured results obtained in a seal simulator rig at pressure ratios to 0.9 (ambient pressure/sealed pressure). In general, the measured and calculated leakages across the seal dam agreed within 3 percent. The resultant loss coefficient, dependent upon the pressure ratio, ranged from 0.47 to 0.68. The calculated pressures were within 2.5 N/cu um of the measured values.

Systematic evaluation of clinical practice guidelines for pharmacogenomics.

PubMed

Beckett, Robert D; Kisor, David F; Smith, Thomas; Vonada, Brooke

2018-06-01

To systematically assess methodological quality of pharmacogenomics clinical practice guidelines. Guidelines published through 2017 were reviewed by at least three independent reviewers using the AGREE II instrument, which consists of 23 items grouped into 6 domains and 2 items representing an overall assessment. Items were assessed on a seven-point rating scale, and aggregate quality scores were calculated. 31 articles were included. All guidelines were published as peer-reviewed articles and 90% (n = 28) were endorsed by professional organizations. Mean AGREE II domain scores (maximum score 100%) ranged from 46.6 ± 11.5% ('applicability') to 78.9 ± 11.4% ('clarity of presentation'). Median overall quality score was 72.2% (IQR: 61.1-77.8%). Quality of pharmacogenomics guidelines was generally high, but variable, for most AGREE II domains.

Galileo Redux or, How Do Nonrigid, Extended Bodies Fall?

ERIC Educational Resources Information Center

Newburgh, Ronald; Andes, George M.

1995-01-01

Presents a model for the Slinky that allows for calculations that agree with observed behavior and predictions that suggest further experimentation. Offers an opportunity for introducing nonrigid bodies within the Galilean framework. (JRH)

Theoretical Radiation Patterns of NAVSPASUR Transmitter Antennas

DTIC Science & Technology

1988-11-30

NAVSPASUR handbooks[7,8]. Our calculated north-south 3 dB far-field beamwidth of 0.0210 agrees with the reported value, as does the first sidelobe level ...in Fig. 18, has far-field 3 dB beamwidth and first side lobe levels which agree with the reported values 0.220 and -13 dB, respectively. 3 Again, the...L. Berg .::, UT1 rAT pu;blic release 3 Novemer 198e I 30 November 1988 I I I = i i I I I29I /I I I EXECUTIVE SUMMARY I Interferometrics Inc. has

A qualitative study of health problems, risk factors, and prevention among Emergency Medical Service workers.

PubMed

Dropkin, Jonathan; Moline, Jacqueline; Power, Paul M; Kim, Hyun

2015-01-01

Risk factors among Emergency Medical Service (EMS) workers are difficult to characterize and inconsistencies remain about their main health problems. To identify main work-related health problems among EMS workers in the United States; identify risk factors at the organizational, task, and exposure level; identify prevention strategies; examine these issues between participants (EMS workers and supervisors). Two types of qualitative research methods based on grounded theory were used: in-depth interviews with emergency medical technicians/paramedics (EMS workers) and focus groups (EMS workers and supervisors). Most participants reported similar health problems (musculoskeletal injuries) and the task related to these injuries, patient handling. Participants also reported similar physical exposures (ascending stairs with patients and patient weight). For organization/psychosocial factors, participants agreed that fitness, wages, breaks, and shift scheduling were linked with injuries, but overall, perceptions about these issues differed more than physical exposures. Lack of trust between EMS workers and supervisors were recurrent concerns among workers. However, not all organizational/psychosocial factors differed. EMS workers and supervisors agreed pre-employment screening could reduce injuries. Participants identified micro- and macro-level prevention opportunities. The grounded theory approach identified workers' main health problems, and the organizational factors and exposures linked with them. Perceptions about work organization/psychosocial exposures appeared more diverse than physical exposures. Prevention among all participants focused on mechanized equipment, but EMS workers also wanted more organizational support.

Lattice Boltzmann model for the compressible Navier-Stokes equations with flexible specific-heat ratio.

PubMed

Kataoka, Takeshi; Tsutahara, Michihisa

2004-03-01

We have developed a lattice Boltzmann model for the compressible Navier-Stokes equations with a flexible specific-heat ratio. Several numerical results are presented, and they agree well with the corresponding solutions of the Navier-Stokes equations. In addition, an explicit finite-difference scheme is proposed for the numerical calculation that can make a stable calculation with a large Courant number.

Nonlinear Simulation of the Tooth Enamel Spectrum for EPR Dosimetry

NASA Astrophysics Data System (ADS)

Kirillov, V. A.; Dubovsky, S. V.

2016-07-01

Software was developed where initial EPR spectra of tooth enamel were deconvoluted based on nonlinear simulation, line shapes and signal amplitudes in the model initial spectrum were calculated, the regression coefficient was evaluated, and individual spectra were summed. Software validation demonstrated that doses calculated using it agreed excellently with the applied radiation doses and the doses reconstructed by the method of additive doses.

Transport induced by large scale convective structures in a dipole-confined plasma.

PubMed

Grierson, B A; Mauel, M E; Worstell, M W; Klassen, M

2010-11-12

Convective structures characterized by E×B motion are observed in a dipole-confined plasma. Particle transport rates are calculated from density dynamics obtained from multipoint measurements and the reconstructed electrostatic potential. The calculated transport rates determined from the large-scale dynamics and local probe measurements agree in magnitude, show intermittency, and indicate that the particle transport is dominated by large-scale convective structures.

Thermodynamic Calculations of Hydrogen-Oxygen Detonation Parameters for Various Initial Pressures

NASA Technical Reports Server (NTRS)

Bollinger, Loren E.; Edse, Rudolph

1961-01-01

Composition, temperature, pressure and density behind a stable detonation wave and its propagation rate have been calculated for seven hydrogen-oxygen mixture at 1, 5, 25 and 100 atm initial pressure, and at an initial temperature of 40C. For stoichiometric mixtures that calculations also include an initial temperature of 200C. According to these calculations the detonation velocities of hydrogen-oxygen mixtures increase with increasing initial pressure, but decrease slightly when the initial temperature is raised from 40 to 200 C. The calculated detonation velocities agree satisfactorily with values determined experimentally. These values will be published in the near future.

Self-diffusion and conductivity in an ultracold strongly coupled plasma: Calculation by the method of molecular dynamics

NASA Astrophysics Data System (ADS)

Zelener, B. B.; Zelener, B. V.; Manykin, E. A.; Bronin, S. Ya; Bobrov, A. A.; Khikhlukha, D. R.

2018-01-01

We present results of calculations by the method of molecular dynamics of self-diffusion and conductivity of electron and ion components of ultracold plasma in a comparison with available theoretical and experimental data. For the ion self-diffusion coefficient, good agreement was obtained with experiments on ultracold plasma. The results of the calculation of self-diffusion also agree well with other calculations performed for the same values of the coupling parameter, but at high temperatures. The difference in the results of the conductivity calculations on the basis of the current autocorrelation function and on the basis of the diffusion coefficient is discussed.

Lattice calculation of electric dipole moments and form factors of the nucleon

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

Abramczyk, M.; Aoki, S.; Blum, T.

In this paper, we analyze commonly used expressions for computing the nucleon electric dipole form factors (EDFF)more » $$F_3$$ and moments (EDM) on a lattice and find that they lead to spurious contributions from the Pauli form factor $$F_2$$ due to inadequate definition of these form factors when parity mixing of lattice nucleon fields is involved. Using chirally symmetric domain wall fermions, we calculate the proton and the neutron EDFF induced by the CP-violating quark chromo-EDM interaction using the corrected expression. In addition, we calculate the electric dipole moment of the neutron using a background electric field that respects time translation invariance and boundary conditions, and we find that it decidedly agrees with the new formula but not the old formula for $$F_3$$. In conclusion, we analyze some selected lattice results for the nucleon EDM and observe that after the correction is applied, they either agree with zero or are substantially reduced in magnitude, thus reconciling their difference from phenomenological estimates of the nucleon EDM.« less

Dosimetric evaluation of the clinical implementation of the first commercial IMRT Monte Carlo treatment planning system at 6 MV

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

Heath, Emily; Seuntjens, Jan; Sheikh-Bagheri, Daryoush

2004-10-01

In this work we dosimetrically evaluated the clinical implementation of a commercial Monte Carlo treatment planning software (PEREGRINE, North American Scientific, Cranberry Township, PA) intended for quality assurance (QA) of intensity modulated radiation therapy treatment plans. Dose profiles calculated in homogeneous and heterogeneous phantoms using this system were compared to both measurements and simulations using the EGSnrc Monte Carlo code for the 6 MV beam of a Varian CL21EX linear accelerator. For simple jaw-defined fields, calculations agree within 2% of the dose at d{sub max} with measurements in homogeneous phantoms with the exception of the buildup region where the calculationsmore » overestimate the dose by up to 8%. In heterogeneous lung and bone phantoms the agreement is within 3%, on average, up to 5% for a 1x1 cm{sup 2} field. We tested two consecutive implementations of the MLC model. After matching the calculated and measured MLC leakage, simulations of static and dynamic MLC-defined fields using the most recent MLC model agreed to within 2% with measurements.« less

Lattice calculation of electric dipole moments and form factors of the nucleon

DOE PAGES

Abramczyk, M.; Aoki, S.; Blum, T.; ...

2017-07-10

In this paper, we analyze commonly used expressions for computing the nucleon electric dipole form factors (EDFF)more » $$F_3$$ and moments (EDM) on a lattice and find that they lead to spurious contributions from the Pauli form factor $$F_2$$ due to inadequate definition of these form factors when parity mixing of lattice nucleon fields is involved. Using chirally symmetric domain wall fermions, we calculate the proton and the neutron EDFF induced by the CP-violating quark chromo-EDM interaction using the corrected expression. In addition, we calculate the electric dipole moment of the neutron using a background electric field that respects time translation invariance and boundary conditions, and we find that it decidedly agrees with the new formula but not the old formula for $$F_3$$. In conclusion, we analyze some selected lattice results for the nucleon EDM and observe that after the correction is applied, they either agree with zero or are substantially reduced in magnitude, thus reconciling their difference from phenomenological estimates of the nucleon EDM.« less

The calculations of small molecular conformation energy differences by density functional method

NASA Astrophysics Data System (ADS)

Topol, I. A.; Burt, S. K.

1993-03-01

The differences in the conformational energies for the gauche (G) and trans(T) conformers of 1,2-difluoroethane and for myo-and scyllo-conformer of inositol have been calculated by local density functional method (LDF approximation) with geometry optimization using different sets of calculation parameters. It is shown that in the contrast to Hartree—Fock methods, density functional calculations reproduce the correct sign and value of the gauche effect for 1,2-difluoroethane and energy difference for both conformers of inositol. The results of normal vibrational analysis for1,2-difluoroethane showed that harmonic frequencies calculated in LDF approximation agree with experimental data with the accuracy typical for scaled large basis set Hartree—Fock calculations.

Wastewater analysis to monitor use of caffeine and nicotine and evaluation of their metabolites as biomarkers for population size assessment.

PubMed

Senta, Ivan; Gracia-Lor, Emma; Borsotti, Andrea; Zuccato, Ettore; Castiglioni, Sara

2015-05-01

The use of caffeine, nicotine and some major metabolites was investigated by wastewater analysis in 13 sewage treatment plants (STPs) across Italy, and their suitability was tested as qualitative and quantitative biomarkers for assessing population size and dynamics. A specific analytical method based on mass spectrometry was developed and validated in raw urban wastewater, and included two caffeine metabolites, 1-methylxanthine and 7-methylxanthine, never reported in wastewater before. All these compounds were found widely at the μg/L level. Mass loads, calculated by multiplying concentrations by the wastewater daily flow rate and normalized to the population served by each plant, were used to compare the profiles from different cities. Some regional differences were observed in the mass loads, especially for nicotine metabolites, which were significantly higher in the south than in the center and north of Italy, reflecting smoking prevalences from population surveys. There were no significant weekly trends, although the mean mass loads of caffeine and its metabolites were slightly lower during the weekend. Most caffeine and nicotine metabolites fulfilled the requirements for an ideal biomarker for the assessment of population size, i.e. being easily detectable in wastewater, stable in sewage and during sampling, and reflecting human metabolism. Nicotine metabolites were tested as quantitative biomarkers to estimate population size and the results agreed well with census data. Caffeine and its metabolites were confirmed as good qualitative biomarkers, but additional information is needed on the caffeine metabolism in relation to the multiple sources of its main metabolites. This exploratory study opens the way to the routine use of nicotine metabolites for estimating population size and dynamics. Copyright © 2015 Elsevier Ltd. All rights reserved.

Psychosocial Support Issues Affecting Older Patients: A Cross-sectional Paramedic Perspective

PubMed Central

Ross, Linda; Jennings, Paul; Williams, Brett

2017-01-01

This research aimed to gain an understanding of the psychosocial support needs of older patients in the out-of-hospital setting from the perspective of paramedics. Specifically, we investigate if and how paramedics are able to meet the needs of older adults, and the barriers preventing them from achieving this. This study was a cross-sectional study utilizing a sequential design with both quantitative and qualitative methodologies. All participants agreed or strongly agreed that older patients have needs beyond the physical and that they would like to do more for older patients. Paramedics discussed that psychosocial support issues are rarely in isolation and straightforward but were often coupled with broader, longer term physical health and social support issues. They would like to be able to do more for patients but feel hamstrung by lack of time, resources, and know-how. PMID:28965434

A qualitative study exploring physicians’ perceptions on the role of community pharmacists in Dubai

PubMed Central

2016-01-01

Objective: The aim of this study is to explore the perceptions of physicians operating within the boundaries of Dubai on the role of community pharmacists. Methods: Semi-structured interviews were done with 12 physicians working within the boundaries of Dubai Health Authority. Interviews mainly focused on understanding the perceptions of physicians on the role of community pharmacists in addition to willingness to integrating pharmacists in patient care process. Results: Key findings show that all interviewees agree that community pharmacists are important healthcare professionals. However, 7 physicians restrict the role of pharmacists to dispensing medicines. Physicians in Dubai are willing to collaborate with pharmacists, but more than half of them (7) think that pharmacists might interfere with their jobs. Conclusion: The study concludes that all informants agree that collaboration between community pharmacists and physicians definitely enhances patients’ drug therapy outcomes. PMID:27785161

Representations of Complexity: How Nature Appears in Our Theories

PubMed Central

2013-01-01

In science we study processes in the material world. The way these processes operate can be discovered by conducting experiments that activate them, and findings from such experiments can lead to functional complexity theories of how the material processes work. The results of a good functional theory will agree with experimental measurements, but the theory may not incorporate in its algorithmic workings a representation of the material processes themselves. Nevertheless, the algorithmic operation of a good functional theory may be said to make contact with material reality by incorporating the emergent computations the material processes carry out. These points are illustrated in the experimental analysis of behavior by considering an evolutionary theory of behavior dynamics, the algorithmic operation of which does not correspond to material features of the physical world, but the functional output of which agrees quantitatively and qualitatively with findings from a large body of research with live organisms. PMID:28018044

Continuous-energy eigenvalue sensitivity coefficient calculations in TSUNAMI-3D

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

Perfetti, C. M.; Rearden, B. T.

2013-07-01

Two methods for calculating eigenvalue sensitivity coefficients in continuous-energy Monte Carlo applications were implemented in the KENO code within the SCALE code package. The methods were used to calculate sensitivity coefficients for several test problems and produced sensitivity coefficients that agreed well with both reference sensitivities and multigroup TSUNAMI-3D sensitivity coefficients. The newly developed CLUTCH method was observed to produce sensitivity coefficients with high figures of merit and a low memory footprint, and both continuous-energy sensitivity methods met or exceeded the accuracy of the multigroup TSUNAMI-3D calculations. (authors)

Development of a SCALE Tool for Continuous-Energy Eigenvalue Sensitivity Coefficient Calculations

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

Perfetti, Christopher M; Rearden, Bradley T

2013-01-01

Two methods for calculating eigenvalue sensitivity coefficients in continuous-energy Monte Carlo applications were implemented in the KENO code within the SCALE code package. The methods were used to calculate sensitivity coefficients for several criticality safety problems and produced sensitivity coefficients that agreed well with both reference sensitivities and multigroup TSUNAMI-3D sensitivity coefficients. The newly developed CLUTCH method was observed to produce sensitivity coefficients with high figures of merit and low memory requirements, and both continuous-energy sensitivity methods met or exceeded the accuracy of the multigroup TSUNAMI-3D calculations.

Efficient clinical evaluation of guideline quality: development and testing of a new tool

PubMed Central

2014-01-01

Background Evaluating the methodological quality of clinical practice guidelines is essential before deciding which ones which could best inform policy or practice. One current method of evaluating clinical guideline quality is the research-focused AGREE II instrument. This uses 23 questions scored 1–7, arranged in six domains, which requires at least two independent testers, and uses a formulaic weighted domain scoring system. Following feedback from time-poor clinicians, policy-makers and managers that this instrument did not suit clinical need, we developed and tested a simpler, shorter, binary scored instrument (the iCAHE Guideline Quality Checklist) designed for single users. Methods Content and construct validity, inter-tester reliability and clinical utility were tested by comparing the new iCAHE Guideline Quality Checklist with the AGREE II instrument. Firstly the questions and domains in both instruments were compared. Six randomly-selected guidelines on a similar theme were then assessed by three independent testers with different experience in guideline quality assessment, using both instruments. Per guideline, weighted domain and total AGREE II scores were calculated, using the scoring rubric for three testers. Total iCAHE scores were calculated per guideline, per tester. The linear relationship between iCAHE and AGREE II scores was assessed using Pearson r correlation coefficients. Score differences between testers were assessed for the iCAHE Guideline Quality Checklist. Results There were congruent questions in each instrument in four domains (Scope & Purpose, Stakeholder involvement, Underlying evidence/Rigour, Clarity). The iCAHE and AGREE II scores were moderate to strongly correlated for the six guidelines. There was generally good agreement between testers for iCAHE scores, irrespective of their experience. The iCAHE instrument was preferred by all testers, and took significantly less time to administer than the AGREE II instrument. However, the use of only three testers and six guidelines compromised study power, rendering this research as pilot investigations of the psychometric properties of the iCAHE instrument. Conclusion The iCAHE Guideline Quality Checklist has promising psychometric properties and clinical utility. PMID:24885893

31 CFR 205.6 - What is a Treasury-State agreement?

Code of Federal Regulations, 2014 CFR

2014-07-01

... documents the accepted funding techniques and methods for calculating interest agreed upon by us and a State... have any effect and this subpart A will govern. (b) A Treasury-State agreement will be effective until...

31 CFR 205.6 - What is a Treasury-State agreement?

Code of Federal Regulations, 2011 CFR

2011-07-01

... documents the accepted funding techniques and methods for calculating interest agreed upon by us and a State... have any effect and this subpart A will govern. (b) A Treasury-State agreement will be effective until...

An Earth longwave radiation climate model

NASA Technical Reports Server (NTRS)

Yang, S. K.

1984-01-01

An Earth outgoing longwave radiation (OLWR) climate model was constructed for radiation budget study. Required information is provided by on empirical 100mb water vapor mixing ratio equation of the mixing ratio interpolation scheme. Cloud top temperature is adjusted so that the calculation would agree with NOAA scanning radiometer measurements. Both clear sky and cloudy sky cases are calculated and discussed for global average, zonal average and world-wide distributed cases. The results agree well with the satellite observations. The clear sky case shows that the OLWR field is highly modulated by water vapor, especially in the tropics. The strongest longitudinal variation occurs in the tropics. This variation can be mostly explained by the strong water vapor gradient. Although in the zonal average case the tropics have a minimum in OLWR, the minimum is essentially contributed by a few very low flux regions, such as the Amazon, Indonesian and the Congo.

Absorbed fractions in a voxel-based phantom calculated with the MCNP-4B code.

PubMed

Yoriyaz, H; dos Santos, A; Stabin, M G; Cabezas, R

2000-07-01

A new approach for calculating internal dose estimates was developed through the use of a more realistic computational model of the human body. The present technique shows the capability to build a patient-specific phantom with tomography data (a voxel-based phantom) for the simulation of radiation transport and energy deposition using Monte Carlo methods such as in the MCNP-4B code. MCNP-4B absorbed fractions for photons in the mathematical phantom of Snyder et al. agreed well with reference values. Results obtained through radiation transport simulation in the voxel-based phantom, in general, agreed well with reference values. Considerable discrepancies, however, were found in some cases due to two major causes: differences in the organ masses between the phantoms and the occurrence of organ overlap in the voxel-based phantom, which is not considered in the mathematical phantom.

A study of thin liquid sheet flows

NASA Technical Reports Server (NTRS)

Chubb, Donald L.; Calfo, Frederick D.; Mcconley, Marc W.; Mcmaster, Matthew S.; Afjeh, Abdollah A.

1993-01-01

This study was a theoretical and experimental investigation of thin liquid sheet flows in vacuum. A sheet flow created by a narrow slit of width, W, coalesces to a point at a distance, L, as a result of surface tension forces acting at the sheet edges. As the flow coalesces, the fluid accumulates in the sheet edges. The observed triangular shape of the sheet agrees with the calculated triangular result. Experimental results for L/W as a function of Weber number, We, agree with the calculated result, L/W = the sq. root of 8We. The edge cross sectional shape is found to oscillate from elliptic to 'cigar' like to 'peanut' like and then back to elliptic in the flow direction. A theoretical one-dimensional model was developed that yielded only elliptic solutions for the edge cross section. At the points where the elliptic shapes occur, there is agreement between theory and experiment.

A theoretical study of the electronic transition moment for the C2 Swan band system

NASA Technical Reports Server (NTRS)

Arnold, J. O.; Langhoff, S. R.

1978-01-01

Large-scale self-consistent-field plus configuration-interaction calculations have been performed for the a 3Pi u and d 3Pi g states of C2. The theoretical potential curves are in good agreement with those found by a Klein-Dunham analysis of measured molecular constants in terms of shape and excitation energy. The sum of the squares of the theoretical transition moments between the states at 2.44 bohr is 4.12 a.u. which agrees with the results of shock tube measurements. The variation in the sum of the squares of the theoretical moments with internuclear separation agrees with the values of Danylewych and Nicholls (1974). Based on the data for C2 and mother molecules, it is suggested that CI calculations using near Hartree-Fock quality Slater basis sets produce highly reliable transition moments.

Axisymmetric Calculations of a Low-Boom Inlet in a Supersonic Wind Tunnel

NASA Technical Reports Server (NTRS)

Chima, Rodrick V.; Hirt, Stefanie M.; Reger, Robert

2011-01-01

This paper describes axisymmetric CFD predictions made of a supersonic low-boom inlet with a facility diffuser, cold pipe, and mass flow plug within wind tunnel walls, and compares the CFD calculations with the experimental data. The inlet was designed for use on a small supersonic aircraft that would cruise at Mach 1.6, with a Mach number over the wing of 1.7. The inlet was tested in the 8-ft by 6-ft Supersonic Wind Tunnel at NASA Glenn Research Center in the fall of 2010 to demonstrate the performance and stability of a practical flight design that included a novel bypass duct. The inlet design is discussed here briefly. Prior to the test, CFD calculations were made to predict the performance of the inlet and its associated wind tunnel hardware, and to estimate flow areas needed to throttle the inlet. The calculations were done with the Wind-US CFD code and are described in detail. After the test, comparisons were made between computed and measured shock patterns, total pressure recoveries, and centerline pressures. The results showed that the dual-stream inlet had excellent performance, with capture ratios near one, a peak core total pressure recovery of 96 percent, and a large stable operating range. Predicted core recovery agreed well with the experiment but predicted bypass recovery and maximum capture ratio were high. Calculations of offdesign performance of the inlet along a flight profile agreed well with measurements and previous calculations.

Benchmark measurements and calculations of a 3-dimensional neutron streaming experiment

NASA Astrophysics Data System (ADS)

Barnett, D. A., Jr.

1991-02-01

An experimental assembly known as the Dog-Legged Void assembly was constructed to measure the effect of neutron streaming in iron and void regions. The primary purpose of the measurements was to provide benchmark data against which various neutron transport calculation tools could be compared. The measurements included neutron flux spectra at four places and integral measurements at two places in the iron streaming path as well as integral measurements along several axial traverses. These data have been used in the verification of Oak Ridge National Laboratory's three-dimensional discrete ordinates code, TORT. For a base case calculation using one-half inch mesh spacing, finite difference spatial differencing, an S(sub 16) quadrature and P(sub 1) cross sections in the MUFT multigroup structure, the calculated solution agreed to within 18 percent with the spectral measurements and to within 24 percent of the integral measurements. Variations on the base case using a fewgroup energy structure and P(sub 1) and P(sub 3) cross sections showed similar agreement. Calculations using a linear nodal spatial differencing scheme and fewgroup cross sections also showed similar agreement. For the same mesh size, the nodal method was seen to require 2.2 times as much CPU time as the finite difference method. A nodal calculation using a typical mesh spacing of 2 inches, which had approximately 32 times fewer mesh cells than the base case, agreed with the measurements to within 34 percent and yet required on 8 percent of the CPU time.

Development of a locally mass flux conservative computer code for calculating 3-D viscous flow in turbomachines

NASA Technical Reports Server (NTRS)

Walitt, L.

1982-01-01

The VANS successive approximation numerical method was extended to the computation of three dimensional, viscous, transonic flows in turbomachines. A cross-sectional computer code, which conserves mass flux at each point of the cross-sectional surface of computation was developed. In the VANS numerical method, the cross-sectional computation follows a blade-to-blade calculation. Numerical calculations were made for an axial annular turbine cascade and a transonic, centrifugal impeller with splitter vanes. The subsonic turbine cascade computation was generated in blade-to-blade surface to evaluate the accuracy of the blade-to-blade mode of marching. Calculated blade pressures at the hub, mid, and tip radii of the cascade agreed with corresponding measurements. The transonic impeller computation was conducted to test the newly developed locally mass flux conservative cross-sectional computer code. Both blade-to-blade and cross sectional modes of calculation were implemented for this problem. A triplet point shock structure was computed in the inducer region of the impeller. In addition, time-averaged shroud static pressures generally agreed with measured shroud pressures. It is concluded that the blade-to-blade computation produces a useful engineering flow field in regions of subsonic relative flow; and cross-sectional computation, with a locally mass flux conservative continuity equation, is required to compute the shock waves in regions of supersonic relative flow.

Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F- + CH3I reaction in aqueous solution.

PubMed

Liu, Peng; Zhang, Jingxue; Wang, Dunyou

2017-06-07

A double-inversion mechanism of the F - + CH 3 I reaction was discovered in aqueous solution using combined multi-level quantum mechanics theories and molecular mechanics. The stationary points along the reaction path show very different structures to the ones in the gas phase due to the interactions between the solvent and solute, especially strong hydrogen bonds. An intermediate complex, a minimum on the potential of mean force, was found to serve as a connecting-link between the abstraction-induced inversion transition state and the Walden-inversion transition state. The potentials of mean force were calculated with both the DFT/MM and CCSD(T)/MM levels of theory. Our calculated free energy barrier of the abstraction-induced inversion is 69.5 kcal mol -1 at the CCSD(T)/MM level of theory, which agrees with the one at 72.9 kcal mol -1 calculated using the Born solvation model and gas-phase data; and our calculated free energy barrier of the Walden inversion is 24.2 kcal mol -1 , which agrees very well with the experimental value at 25.2 kcal mol -1 in aqueous solution. The calculations show that the aqueous solution makes significant contributions to the potentials of mean force and exerts a big impact on the molecular-level evolution along the reaction pathway.

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

Greene, Samuel M., E-mail: samuel.greene@chem.ox.ac.uk; Shan, Xiao, E-mail: xiao.shan@chem.ox.ac.uk; Clary, David C., E-mail: david.clary@chem.ox.ac.u

Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth potential derivatives along all vibrational degrees of freedom. However, the computational cost of FD SCTST scales unfavorably with system size, which prohibits its application to larger systems. In this study, the accuracy and efficiency of 1-D SCTST, in which only third and fourth derivatives along the reaction mode are used, are investigated in comparison to those of FD SCTST. Potential derivatives aremore » obtained from numerical ab initio Hessian matrix calculations at the MP2/cc-pVTZ level of theory, and Richardson extrapolation is applied to improve the accuracy of these derivatives. Reaction barriers are calculated at the CCSD(T)/cc-pVTZ level. Results from FD SCTST agree with results from previous theoretical and experimental studies when Richardson extrapolation is applied. Results from our implementation of 1-D SCTST, which uses only 4 single-point MP2/cc-pVTZ energy calculations in addition to those for conventional TST, agree with FD results to within a factor of 5 at 250 K. This degree of agreement and the efficiency of the 1-D method suggest its potential as a means of approximating rate constants for systems too large for existing quantum scattering methods.« less

Thermal conductivity of wurtzite and zinc blende cubic phases of BeO from ab initio calculations

NASA Astrophysics Data System (ADS)

Malakkal, Linu; Szpunar, Barbara; Siripurapu, Ravi Kiran; Zuniga, Juan Carlos; Szpunar, Jerzy A.

2017-03-01

The structural, mechanical, thermal and thermodynamic properties of Beryllium oxide (BeO) in the zinc blende (ZB) and wurtzite (WZ) form have been calculated using the density functional theory (DFT) in the general gradient approximation (GGA). The ground state structural and elastic properties of wurtzite BeO (w-BeO) is calculated using the new GGA ultrasoft pseudopotentials for solids (pbesol); the simulated results have shown excellent agreement with the experiments. The thermodynamic properties are studied using quasi-harmonic approximation (QHA), and the predicted properties agree well for the WZ phase for which the experimental data are available, while for ZB phase it remains to be validated with future experiments. Both Boltzmann transport equation (BTE) and Slack model were used to calculate the lattice thermal conductivity of wurtzite BeO (w-BeO). Furthermore, the thermal conductivity along the crystallographic 'a' and 'c' axis of wurtzite BeO is investigated using BTE. Our calculation of w-BeO agrees well with the available experimental measurements. Apart from these studies on w-BeO, we have also compared the mechanical, structural and phonon dispersions of z-BeO with previously reported theoretical studies. Additionally we report the volume thermal expansion and the heat capacity at constant pressure of z-BeO for the first time and the bulk thermal conductivity of zinc blende BeO (z-BeO) using BTE.

Effect of hydrodynamic interactions on the diffusion of integral membrane proteins: diffusion in plasma membranes.

PubMed Central

Bussell, S J; Koch, D L; Hammer, D A

1995-01-01

Tracer diffusion coefficients of integral membrane proteins (IMPs) in intact plasma membranes are often much lower than those found in blebbed, organelle, and reconstituted membranes. We calculate the contribution of hydrodynamic interactions to the tracer, gradient, and rotational diffusion of IMPs in plasma membranes. Because of the presence of immobile IMPs, Brinkman's equation governs the hydrodynamics in plasma membranes. Solutions of Brinkman's equation enable the calculation of short-time diffusion coefficients of IMPs. There is a large reduction in particle mobilities when a fraction of them is immobile, and as the fraction increases, the mobilities of the mobile particles continue to decrease. Combination of the hydrodynamic mobilities with Monte Carlo simulation results, which incorporate excluded area effects, enable the calculation of long-time diffusion coefficients. We use our calculations to analyze results for tracer diffusivities in several different systems. In erythrocytes, we find that the hydrodynamic theory, when combined with excluded area effects, closes the gap between existing theory and experiment for the mobility of band 3, with the remaining discrepancy likely due to direct obstruction of band 3 lateral mobility by the spectrin network. In lymphocytes, the combined hydrodynamic-excluded area theory provides a plausible explanation for the reduced mobility of sIg molecules induced by binding concanavalin A-coated platelets. However, the theory does not explain all reported cases of "anchorage modulation" in all cell types in which receptor mobilities are reduced after binding by concanavalin A-coated platelets. The hydrodynamic theory provides an explanation of why protein lateral mobilities are restricted in plasma membranes and why, in many systems, deletion of the cytoplasmic tail of a receptor has little effect on diffusion rates. However, much more data are needed to test the theory definitively. We also predict that gradient and tracer diffusivities are the same to leading order. Finally, we have calculated rotational diffusion coefficients in plasma membranes. They decrease less rapidly than translational diffusion coefficients with increasing protein immobilization, and the results agree qualitatively with the limited experimental data available. PMID:7612825

Advancing non-directive pregnancy options counseling skills: A pilot Study on the use of blended learning with an online module and simulation.

PubMed

Lupi, Carla; Ward-Peterson, Melissa; Chang, Winnie

2016-10-01

Limitations on didactic time pose barriers to teaching non-directive pregnancy options counseling. This study set out to explore the use of an online module to support trainee performance in a pregnancy options counseling standardized-patient exercise implemented among third-year medical students, and to examine the effect of clinical experience on student performance. An online module was developed. A convenience sample of forty-six student performances in a family medicine clerkship participated in a standardized patient exercise. Trained faculty rated performances. Students completed a self-assessment and provided feedback on the online module. Chi-square and Mann-Whitney-U tests were used to analyze data. Three coders qualitatively examined narrative student comments. Thirty-four students passed, 11 achieved a minimal pass, and one failed. The mean global rating from faculty was 2.8 (pass). Students with prior clinical experience significantly outperformed those without on the global rating scale with mean scores of 3.1 compared to 2.7, respectively (p=.044). All students agreed that the online module helped prepare them for the exercise. Qualitative analysis of students' feedback on the module revealed strengths in content and pedagogy. In their self-assessments, all but two students referred to content explicitly conveyed in the module. All students agreed that an online module supported their performance of non-directive pregnancy options counseling skills. Prior clinical experience was associated with improved performance. This module, along with the simulated exercise, can be implemented as a blended learning exercise without additional faculty teaching effort in standardized patient resource centers. Students agreed that an online module facilitates simulated performance of non-directive pregnancy options counseling skills. Future work should compare the impact of this approach to others, and explore the additional training needed to maintain and build on initial learning. Copyright © 2016 Elsevier Inc. All rights reserved.

On the magnon interaction in Haematite. 2: Magnon energy of the acoustical mode and magnetic critical fields

NASA Technical Reports Server (NTRS)

Bonavito, N. L.; Nagai, O.; Tanaka, T.

1975-01-01

Previous spin wave theories of the antiferromagnet hematite were extended. The behavior of thermodynamic quantities around the Morin transition temperature was studied, and the latent heat of the Morin transition was calculated. The temperature dependence of the antiferromagnetic resonance frequency and the parallel and perpendicular critical spin-flop magnetic fields were calculated. It was found that the theory agrees well with experiment.

Extended analysis of the 5g. -->. 4f emissions in H/sub 2/

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

Chang, E.S.; Pulchtopek, S.; Eyler, E.E.

1984-01-15

An analysis starting from Hund's case d has been used to extend the work of Herzberg and Jungen on the 5g..-->..4f emissions in H/sub 2/. A simple analytical expression for the line intensities is presented that agrees with their calculations is about 1%. All of the experimentally observed lines have been accounted for by including higher vibrational levels in our calculations.

New insights into the electronic and optical properties of the Bi4M3O12 (M = Si or Ge) scintillators

NASA Astrophysics Data System (ADS)

Sousa, O. M.; Lima, A. F.; Lalic, M. V.

2017-11-01

Electronic and optical properties of the Bi4Ge3O12 (BGO) and Bi4Si3O12 (BSO) compounds with eulytine structure have been revisited in terms of the first-principles calculations on density functional theory (DFT) level. Exchange and correlation (XC) effects have been described by Tran-Blaha modified Becke-Johnson (TB-mBJ) potential in its semiconductor variance form. The calculated band gaps agree very well with experimental data obtained from direct reflectivity measurements and disagree with data obtained on the base of ellipsometry technique. The calculated reflectivity spectra also agree very well with low-temperature experimental data. These facts prove that present approach is more successful than previous DFT approaches which failed to describe correctly either one or both of these properties. On the basis of this observation, it was concluded that: (1) DFT calculations with TB-mBJ XC potential correctly describe the BGO and BSO electronic structures, whose principal features are demonstrated; (2) the BGO and BSO band gaps should be around 5.0 and 5.4 eV respectively and their experimental optical absorption edges should be masked by exciton effects, in agreement with the conclusions from reflectivity measurements.

Photon scattering cross sections of H2 and He measured with synchrotron radiation

NASA Technical Reports Server (NTRS)

Ice, G. E.

1977-01-01

Total (elastic + inelastic) differential photon scattering cross sections have been measured for H2 gas and He, using an X-ray beam. Absolute measured cross sections agree with theory within the probable errors. Relative cross sections (normalized to theory at large S) agree to better than one percent with theoretical values calculated from wave functions that include the effect of electron-electron Coulomb correlation, but the data deviate significantly from theoretical independent-particle (e.g., Hartree-Fock) results. The ratios of measured absolute He cross sections to those of H2, at any given S, also agree to better than one percent with theoretical He-to-H2 cross-section ratios computed from correlated wave functions. It appears that photon scattering constitutes a very promising tool for probing electron correlation in light atoms and molecules.

Friction on the Bond and the Vibrational Relaxation in Simple Liquids.

NASA Astrophysics Data System (ADS)

Mishra, Bimalendu Kumar

In chapter 1, the energy relaxation of a stiff Morse oscillator dissolved in a simple LJ fluid is calculated using a reversible integrator (r-RESPA) in molecular dynamics generated from the Trotter factorization of the classical propagator. We compare the "real" relaxation from full MD simulations with that predicted by the Generalized Langevin Equation (GLE) with memory friction determined from the full Molecular Dynamics for a series of fluid densities. It is found that the GLE gives very good agreement with MD for the vibrational energy relaxation for this nonlinear oscillator far from equilibrium only for high density fluids, but reduced densities rho < 0.5 the energy relaxation from the MD simulation becomes considered slower than that from the GLE. An analysis of the statistical properties of the random force shows that as the density is lowered the non-Gaussian behavior of the random force becomes more prominent. This behavior is consistent with a simple model in which the oscillator undergoes generalized Langevin dynamics between strong binary collisions with solvent atoms. In chapter 2, molecular hydrodynamics is used to calculate the memory friction on the intramolecular vibrational coordinate of a homonuclear diatomic molecule dissolved in a simple liquid. The predicted memory friction is then compared to recent computer experiments. Agreement with the experimental memory functions is obtained when the linearized hydrodynamics is modified to include gaussian viscoelasticity and compressibility. The hydrodynamic friction on the bond appears to agree qualitatively very well, although quantitative agreement is not found at high frequencies. Various limits of the hydrodynamic friction are discussed.

A Marketing Study on the Recruitment and Retention of Black-American and Women Cadets. Part I. Qualitative Research Summaries.

DTIC Science & Technology

1982-05-15

freedom. However, some women said that the benefits of serving in the * military (i.e., housing, medical, travel) were appealing . They -f felt the...34They’re for rich snobs ." Others felt them to be too scholas- tically oriented and extremely competitive. They agreed that * college should be a...Felt benefits of military life are appealing . - Exhibited positive attitudes regarding women’s opportunities in service. * College -Low awareness of

International Conference on the Physics of Semiconductors (17th) Held in San Francisco, California on August 6-10, 1984

DTIC Science & Technology

1984-09-30

experimental probe of the Landau level density of states, which we find to be distinctly non -gaussian and in qualitative agreement with theoretical predictions...dispersion on the cleaved Si(111)2xi surface. For good single domain 2x1 surfaces different experimental groups agree on a highly dispersive dangling-bond...work underlies the operation of new devices proposed II] and realized experimentally : a gate controlled microwave generator (2,3J and a charge

Solar radiation at Parsons, West Virginia

Treesearch

James H. Patric; Stanley Caruso

1978-01-01

Twelve years of solar radiation data, measured with a Kipp-Zonen pyranometer, were recorded near Parsons, West Virginia. The data agree well with calculated values of potential and average radiation for the vicinity and are applicable to the central Appalachian region.

A molecular-field approximation for quantum crystals. Ph.D. Thesis; [considering ground state properties

NASA Technical Reports Server (NTRS)

Danilowicz, R.

1973-01-01

Ground-state properties of quantum crystals have received considerable attention from both theorists and experimentalists. The theoretical results have varied widely with the Monte Carlo calculations being the most successful. The molecular field approximation yields ground-state properties which agree closely with the Monte Carlo results. This approach evaluates the dynamical behavior of each pair of molecules in the molecular field of the other N-2 molecules. In addition to predicting ground-state properties that agree well with experiment, this approach yields data on the relative importance of interactions of different nearest neighbor pairs.

A Systematic Quantitative-Qualitative Model: How To Evaluate Professional Services

ERIC Educational Resources Information Center

Yoda, Koji

1973-01-01

The proposed evaluation model provides for the assignment of relative weights to each criterion, and establishes a weighting system for calculating a quantitative-qualitative raw score for each service activity of a faculty member being reviewed. (Author)

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase SN2 Reaction of Acetate Ion with 1,2-Dichloroethane

PubMed Central

Valero, Rosendo; Song, Lingchun; Gao, Jiali; Truhlar, Donald G.

2009-01-01

Diabatic models are widely employed for studying chemical reactivity in condensed phases and enzymes, but there has been little discussion of the pros and cons of various diabatic representations for this purpose. Here we discuss and contrast six different schemes for computing diabatic potentials for a charge rearrangement reaction. They include (i) the variational diabatic configurations (VDC) constructed by variationally optimizing individual valence bond structures and (ii) the consistent diabatic configurations (CDC) obtained by variationally optimizing the ground-state adiabatic energy, both in the nonorthogonal molecular orbital valence bond (MOVB) method, along with the orthogonalized (iii) VDC-MOVB and (iv) CDC-MOVB models. In addition, we consider (v) the fourfold way (based on diabatic molecular orbitals and configuration uniformity), and (vi) empirical valence bond (EVB) theory. To make the considerations concrete, we calculate diabatic electronic states and diabatic potential energies along the reaction path that connects the reactant and the product ion-molecule complexes of the gas-phase bimolecular nucleophilic substitution (SN2) reaction of 1,2-dichloethane (DCE) with acetate ion, which is a model reaction corresponding to the reaction catalyzed by haloalkane dehalogenase. We utilize ab initio block-localized molecular orbital theory to construct the MOVB diabatic states and ab initio multi-configuration quasidegenerate perturbation theory to construct the fourfold-way diabatic states; the latter are calculated at reaction path geometries obtained with the M06-2X density functional. The EVB diabatic states are computed with parameters taken from the literature. The MOVB and fourfold-way adiabatic and diabatic potential energy profiles along the reaction path are in qualitative but not quantitative agreement with each other. In order to validate that these wave-function-based diabatic states are qualitatively correct, we show that the reaction energy and barrier for the adiabatic ground state, obtained with these methods, agree reasonably well with the results of high-level calculations using the composite G3SX and G3SX(MP3) methods and the BMC-CCSD multi-coefficient correlation method. However, a comparison of the EVB gas-phase adiabatic ground-state reaction path with those obtained from MOVB and with the fourfold way reveals that the EVB reaction path geometries show a systematic shift towards the products region, and that the EVB lowest-energy path has a much lower barrier. The free energies of solvation and activation energy in water reported from dynamical calculations based on EVB also imply a low activation barrier in the gas phase. In addition, calculations of the free energy of solvation using the recently proposed SM8 continuum solvation model with CM4M partial atomic charges lead to an activation barrier in reasonable agreement with experiment only when the geometries and the gas-phase barrier are those obtained from electronic structure calculations, i.e., methods i–v. These comparisons show the danger of basing the diabatic states on molecular mechanics without the explicit calculation of electronic wave functions. Furthermore, comparison of schemes i–v with one another shows that significantly different quantitative results can be obtained by using different methods for extracting diabatic states from wave function calculations, and it is important for each user to justify the choice of diabatization method in the context of its intended use. PMID:20047005

A method of solid-solid phase equilibrium calculation by molecular dynamics

NASA Astrophysics Data System (ADS)

Karavaev, A. V.; Dremov, V. V.

2016-12-01

A method for evaluation of solid-solid phase equilibrium curves in molecular dynamics simulation for a given model of interatomic interaction is proposed. The method allows to calculate entropies of crystal phases and provides an accuracy comparable with that of the thermodynamic integration method by Frenkel and Ladd while it is much simpler in realization and less intense computationally. The accuracy of the proposed method was demonstrated in MD calculations of entropies for EAM potential for iron and for MEAM potential for beryllium. The bcc-hcp equilibrium curves for iron calculated for the EAM potential by the thermodynamic integration method and by the proposed one agree quite well.

'If you are empathetic you care about both animals and people. I am a nurse and I don't like to see suffering anywhere': Findings from 103 healthcare professionals on attitudes to animal experimentation.

PubMed

Dignon, Andrée

2016-11-01

This report presents qualitative and quantitative data from 103 UK healthcare professionals describing attitudes to the current system of animal testing (to produce medicines and health interventions). To gather qualitative testimony, these healthcare professionals were organised into six separate focus groups (of 18, 17, 17, 15, 17 and 19 participants) where they were asked 'what is your opinion about the current system of animal testing?' The study focussed on attitudes to the current system rather than attitudes to animal testing in general. The healthcare professionals also completed a quantitative attitude scale questionnaire consisting of 20 statements (all favourable) towards the system of animal testing as currently practised. Statements such as 'Testing agencies abide by legislation to safeguard animal welfare' were displayed and the healthcare professionals were invited to agree or disagree with these statements. The results from both the quantitative and qualitative data suggest that healthcare professionals were opposed to the current system of animal experimentation.

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

Lopez, Jesse E.; Baptista, António M.

A sediment model coupled to the hydrodynamic model SELFE is validated against a benchmark combining a set of idealized tests and an application to a field-data rich energetic estuary. After sensitivity studies, model results for the idealized tests largely agree with previously reported results from other models in addition to analytical, semi-analytical, or laboratory results. Results of suspended sediment in an open channel test with fixed bottom are sensitive to turbulence closure and treatment for hydrodynamic bottom boundary. Results for the migration of a trench are very sensitive to critical stress and erosion rate, but largely insensitive to turbulence closure.more » The model is able to qualitatively represent sediment dynamics associated with estuarine turbidity maxima in an idealized estuary. Applied to the Columbia River estuary, the model qualitatively captures sediment dynamics observed by fixed stations and shipborne profiles. Representation of the vertical structure of suspended sediment degrades when stratification is underpredicted. Across all tests, skill metrics of suspended sediments lag those of hydrodynamics even when qualitatively representing dynamics. The benchmark is fully documented in an openly available repository to encourage unambiguous comparisons against other models.« less

Transmutation Fuel Performance Code Thermal Model Verification

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

Gregory K. Miller; Pavel G. Medvedev

2007-09-01

FRAPCON fuel performance code is being modified to be able to model performance of the nuclear fuels of interest to the Global Nuclear Energy Partnership (GNEP). The present report documents the effort for verification of the FRAPCON thermal model. It was found that, with minor modifications, FRAPCON thermal model temperature calculation agrees with that of the commercial software ABAQUS (Version 6.4-4). This report outlines the methodology of the verification, code input, and calculation results.

The perturbation correction factors for cylindrical ionization chambers in high-energy photon beams.

PubMed

Yoshiyama, Fumiaki; Araki, Fujio; Ono, Takeshi

2010-07-01

In this study, we calculated perturbation correction factors for cylindrical ionization chambers in high-energy photon beams by using Monte Carlo simulations. We modeled four Farmer-type cylindrical chambers with the EGSnrc/Cavity code and calculated the cavity or electron fluence correction factor, P (cav), the displacement correction factor, P (dis), the wall correction factor, P (wall), the stem correction factor, P (stem), the central electrode correction factor, P (cel), and the overall perturbation correction factor, P (Q). The calculated P (dis) values for PTW30010/30013 chambers were 0.9967 +/- 0.0017, 0.9983 +/- 0.0019, and 0.9980 +/- 0.0019, respectively, for (60)Co, 4 MV, and 10 MV photon beams. The value for a (60)Co beam was about 1.0% higher than the 0.988 value recommended by the IAEA TRS-398 protocol. The P (dis) values had a substantial discrepancy compared to those of IAEA TRS-398 and AAPM TG-51 at all photon energies. The P (wall) values were from 0.9994 +/- 0.0020 to 1.0031 +/- 0.0020 for PTW30010 and from 0.9961 +/- 0.0018 to 0.9991 +/- 0.0017 for PTW30011/30012, in the range of (60)Co-10 MV. The P (wall) values for PTW30011/30012 were around 0.3% lower than those of the IAEA TRS-398. Also, the chamber response with and without a 1 mm PMMA water-proofing sleeve agreed within their combined uncertainty. The calculated P (stem) values ranged from 0.9945 +/- 0.0014 to 0.9965 +/- 0.0014, but they are not considered in current dosimetry protocols. The values were no significant difference on beam qualities. P (cel) for a 1 mm aluminum electrode agreed within 0.3% with that of IAEA TRS-398. The overall perturbation factors agreed within 0.4% with those for IAEA TRS-398.

SU-F-207-01: Comparison of Beam Characteristics and Organ Dose From Four Commercial Multidetector Computed Tomography Scanners

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

Ohno, T; Araki, F

2015-06-15

Purpose: To compare dosimetric properties and patient organ doses from four commercial multidetector CT (MDCT) using Monte Carlo (MC) simulation based on the absorbed dose measured using a Farmer chamber and cylindrical water phantoms according to AAPM TG-111. Methods: Four commercial MDCT were modeled using the GMctdospp (IMPS, Germany) based on the EGSnrc user code. The incident photon spectrum and bowtie filter for MC simulations were determined so that calculated values of aluminum half-value layer (Al-HVL) and off-center ratio (OCR) profile in air agreed with measured values. The MC dose was calibrated from absorbed dose measurements using a Farmer chambermore » and cylindrical water phantoms. The dose distributions of head, chest, and abdominal scan were calculated using patient CT images and mean organ doses were evaluated from dose volume histograms. Results: The HVLs at 120 kVp of Brilliance, LightSpeed, Aquilion, and SOMATOM were 9.1, 7.5, 7.2, and 8.7 mm, respectively. The calculated Al-HVLs agreed with measurements within 0.3%. The calculated and measured OCR profiles agreed within 5%. For adult head scans, mean doses for eye lens from Brilliance, LightSpeed, Aquilion, and SOMATOM were 21.7, 38.5, 47.2 and 28.4 mGy, respectively. For chest scans, mean doses for lung from Brilliance, LightSpeed, Aquilion, and SOMATOM were 21.1, 26.1, 35.3 and 24.0 mGy, respectively. For adult abdominal scans, the mean doses for liver from Brilliance, LightSpeed, Aquilion, and SOMATOM were 16.5, 21.3, 22.7, and 18.0 mGy, respectively. The absorbed doses increased with decreasing Al-HVL. The organ doses from Aquilion were two greater than those from Brilliance in head scan. Conclusion: MC dose distributions based on absorbed dose measurement in cylindrical water phantom are useful to evaluate individual patient organ doses.« less

Poster — Thur Eve — 21: Off-axis dose perturbation effects in water in a 5 × 5 cm{sup 2} 18 MV photon beam for the PTW microLion and Exradin A1SL ionization chambers

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

O'Grady, K; Davis, S D; Papaconstadopoulos, P

2014-08-15

A PTW microLion liquid ionization chamber and an Exradin A1SL air-filled ionization chamber have been modeled using the egs-chamber user code of the EGSnrc system to determine their perturbation effects in water in a 5 × 5 cm{sup 2} 18 MV photon beam. A model of the Varian CL21EX linear accelerator was constructed using the BEAMnrc Monte Carlo code, and was validated by comparing measured PDDs and profiles from the microLion and A1SL chambers to calculated results that included chamber models. Measured PDDs for a 5 × 5 cm{sup 2} field for the microLion chamber agreed with calculations to withinmore » 1.5% beyond a depth of 0.5 cm, and the A1SL PDDs agreed within 1.0% beyond 1.0 cm. Measured and calculated profiles at 10 cm depth agreed within 1.0% for both chambers inside the field, and within 4.0% near the field edge. Local percent differences increased up to 15% at 4 cm outside the field. The ratio of dose to water in the absence of the chamber relative to dose in the chamber's active volume as a function of off-axis distance was calculated using the egs-chamber correlated sampling technique. The dose ratio was nearly constant inside the field and consistent with the stopping power ratios of water to detector material, but varied up to 3.3% near the field edge and 5.2% at 4 cm outside the field. Once these perturbation effects are fully characterized for more field sizes and detectors, they could be applied to clinical water tank measurements for improved dosimetric accuracy.« less

A qualitative approach for recovering relative depths in dynamic scenes

NASA Technical Reports Server (NTRS)

Haynes, S. M.; Jain, R.

1987-01-01

This approach to dynamic scene analysis is a qualitative one. It computes relative depths using very general rules. The depths calculated are qualitative in the sense that the only information obtained is which object is in front of which others. The motion is qualitative in the sense that the only required motion data is whether objects are moving toward or away from the camera. Reasoning, which takes into account the temporal character of the data and the scene, is qualitative. This approach to dynamic scene analysis can tolerate imprecise data because in dynamic scenes the data are redundant.

An analytical model of capped turbulent oscillatory bottom boundary layers

NASA Astrophysics Data System (ADS)

Shimizu, Kenji

2010-03-01

An analytical model of capped turbulent oscillatory bottom boundary layers (BBLs) is proposed using eddy viscosity of a quadratic form. The common definition of friction velocity based on maximum bottom shear stress is found unsatisfactory for BBLs under rotating flows, and a possible extension based on turbulent kinetic energy balance is proposed. The model solutions show that the flow may slip at the top of the boundary layer due to capping by the water surface or stratification, reducing the bottom shear stress, and that the Earth's rotation induces current and bottom shear stress components perpendicular to the interior flow with a phase lag (or lead). Comparisons with field and numerical experiments indicate that the model predicts the essential characteristics of the velocity profiles, although the agreement is rather qualitative due to assumptions of quadratic eddy viscosity with time-independent friction velocity and a well-mixed boundary layer. On the other hand, the predicted linear friction coefficients, phase lead, and veering angle at the bottom agreed with available data with an error of 3%-10%, 5°-10°, and 5°-10°, respectively. As an application of the model, the friction coefficients are used to calculate e-folding decay distances of progressive internal waves with a semidiurnal frequency.

Study of silicon crystal surface formation based on molecular dynamics simulation results

NASA Astrophysics Data System (ADS)

Barinovs, G.; Sabanskis, A.; Muiznieks, A.

2014-04-01

The equilibrium shape of <110>-oriented single crystal silicon nanowire, 8 nm in cross-section, was found from molecular dynamics simulations using LAMMPS molecular dynamics package. The calculated shape agrees well to the shape predicted from experimental observations of nanocavities in silicon crystals. By parametrization of the shape and scaling to a known value of {111} surface energy, Wulff form for solid-vapor interface was obtained. The Wulff form for solid-liquid interface was constructed using the same model of the shape as for the solid-vapor interface. The parameters describing solid-liquid interface shape were found using values of surface energies in low-index directions known from published molecular dynamics simulations. Using an experimental value of the liquid-vapor interface energy for silicon and graphical solution of Herring's equation, we constructed angular diagram showing relative equilibrium orientation of solid-liquid, liquid-vapor and solid-vapor interfaces at the triple phase line. The diagram gives quantitative predictions about growth angles for different growth directions and formation of facets on the solid-liquid and solid-vapor interfaces. The diagram can be used to describe growth ridges appearing on the crystal surface grown from a melt. Qualitative comparison to the ridges of a Float zone silicon crystal cone is given.

Measurements of the momentum and current transport from tearing instability in the Madison Symmetric Torus reversed-field pinch

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

Kuritsyn, A.; Fiksel, G.; Almagri, A. F.

2009-05-15

In this paper measurements of momentum and current transport caused by current driven tearing instability are reported. The measurements are done in the Madison Symmetric Torus reversed-field pinch [R. N. Dexter, D. W. Kerst, T. W. Lovell, S. C. Prager, and J. C. Sprott, Fusion Technol. 19, 131 (1991)] in a regime with repetitive bursts of tearing instability causing magnetic field reconnection. It is established that the plasma parallel momentum profile flattens during these reconnection events: The flow decreases in the core and increases at the edge. The momentum relaxation phenomenon is similar in nature to the well established relaxationmore » of the parallel electrical current and could be a general feature of self-organized systems. The measured fluctuation-induced Maxwell and Reynolds stresses, which govern the dynamics of plasma flow, are large and almost balance each other such that their difference is approximately equal to the rate of change of plasma momentum. The Hall dynamo, which is directly related to the Maxwell stress, drives the parallel current profile relaxation at resonant surfaces at the reconnection events. These results qualitatively agree with analytical calculations and numerical simulations. It is plausible that current-driven instabilities can be responsible for momentum transport in other laboratory and astrophysical plasmas.« less

Internal energy of HCl upon photolysis of 2-chloropropene at 193 nm investigated with time-resolved Fourier-transform spectroscopy and quasiclassical trajectories

NASA Astrophysics Data System (ADS)

Chang, Chih-Min; Huang, Yu-Hsuan; Liu, Suet-Yi; Lee, Yuan-Pern; Pombar-Pérez, Marta; Martínez-Núñez, Emilio; Vázquez, Saulo A.

2008-12-01

Following photodissociation of 2-chloropropene (H2CCClCH3) at 193 nm, vibration-rotationally resolved emission spectra of HCl (υ ≤6) in the spectral region of 1900-2900 cm-1 were recorded with a step-scan time-resolved Fourier-transform spectrometer. All vibrational levels show a small low-J component corresponding to ˜400 K and a major high-J component corresponding to 7100-18 700 K with average rotational energy of 39±311 kJ mol-1. The vibrational population of HCl is inverted at υ =2, and the average vibrational energy is 86±5 kJ mol-1. Two possible channels of molecular elimination producing HCl+propyne or HCl+allene cannot be distinguished positively based on the observed internal energy distribution of HCl. The observed rotational distributions fit qualitatively with the distributions of both channels obtained with quasiclassical trajectories (QCTs), but the QCT calculations predict negligible populations for states at small J. The observed vibrational distribution agrees satisfactorily with the total QCT distribution obtained as a weighted sum of contributions from both four-center elimination channels. Internal energy distributions of HCl from 2-chloropropene and vinyl chloride are compared.

Mode-specific tunneling using the Qim path: theory and an application to full-dimensional malonaldehyde.

PubMed

Wang, Yimin; Bowman, Joel M

2013-10-21

We present a theory of mode-specific tunneling that makes use of the general tunneling path along the imaginary-frequency normal mode of the saddle point, Qim, and the associated relaxed potential, V(Qim) [Y. Wang and J. M. Bowman, J. Chem. Phys. 129, 121103 (2008)]. The novel aspect of the theory is the projection of the normal modes of a minimum onto the Qim path and the determination of turning points on V(Qim). From that projection, the change in tunneling upon mode excitation can be calculated. If the projection is zero, no enhancement of tunneling is predicted. In that case vibrationally adiabatic (VA) theory could apply. However, if the projection is large then VA theory is not applicable. The approach is applied to mode-specific tunneling in full-dimensional malonaldehyde, using an accurate full-dimensional potential energy surface. Results are in semi-quantitative agreement with experiment for modes that show large enhancement of the tunneling, relative to the ground state tunneling splitting. For the six out-of-plane modes, which have zero projection on the planar Qim path, VA theory does apply, and results from that theory agree qualitatively and even semi-quantitatively with experiment. We also verify the failure of simple VA theory for modes that show large enhancement of tunneling.

Characterizing the adequacy, effectiveness, and barriers related to research mentorship among junior pediatric hospitalists and general pediatricians at a large academic institution.

PubMed

Ragsdale, Judith R; Vaughn, Lisa M; Klein, Melissa

2014-03-01

The purpose of this qualitative study was to characterize the adequacy, effectiveness, and barriers related to research mentorship among junior pediatric hospitalists and general pediatricians at a large academic institution. Junior faculty and staff physicians in hospital medicine and general pediatrics at a large academic institution were invited to participate in this qualitative study. In-depth interviews were conducted. Experienced mentors were invited to be interviewed for theoretical sampling. Interviews were conducted and analyzed by using grounded theory methodology. Twenty-six (75%) of the eligible physicians, pediatric hospitalists representing 65% of this sample, agreed to be interviewed about their mentoring experiences. Satisfied and dissatisfied participants expressed similar mentoring themes: acquisition of research skills, academic productivity, and career development. Four experienced mentors were interviewed and provided rationale for mentoring clinicians in research. Both groups of participants agreed that institutional support is vital for promoting mentorship. Junior pediatric hospitalists and general pediatricians indicated considerable interest in being mentored to learn to do clinical research. Developing faculty and staff physicians to their utmost potential is critical for advancement in academic medicine. Mentoring clinical physicians seeking to add research skills and academic productivity to their practice merits study as an innovative path to develop clinical investigators. Hospital medicine, as a rapidly developing pediatric specialty, is well-positioned to implement the necessary infrastructure to mentor junior faculty in their academic pursuits, thereby optimizing the potential impact for individuals, families, learners, and institutions.

Connections between the Sznajd model with general confidence rules and graph theory

NASA Astrophysics Data System (ADS)

Timpanaro, André M.; Prado, Carmen P. C.

2012-10-01

The Sznajd model is a sociophysics model that is used to model opinion propagation and consensus formation in societies. Its main feature is that its rules favor bigger groups of agreeing people. In a previous work, we generalized the bounded confidence rule in order to model biases and prejudices in discrete opinion models. In that work, we applied this modification to the Sznajd model and presented some preliminary results. The present work extends what we did in that paper. We present results linking many of the properties of the mean-field fixed points, with only a few qualitative aspects of the confidence rule (the biases and prejudices modeled), finding an interesting connection with graph theory problems. More precisely, we link the existence of fixed points with the notion of strongly connected graphs and the stability of fixed points with the problem of finding the maximal independent sets of a graph. We state these results and present comparisons between the mean field and simulations in Barabási-Albert networks, followed by the main mathematical ideas and appendices with the rigorous proofs of our claims and some graph theory concepts, together with examples. We also show that there is no qualitative difference in the mean-field results if we require that a group of size q>2, instead of a pair, of agreeing agents be formed before they attempt to convince other sites (for the mean field, this would coincide with the q-voter model).

Using Qualitative Metasummary to Synthesize Qualitative and Quantitative Descriptive Findings

PubMed Central

Sandelowski, Margarete; Barroso, Julie; Voils, Corrine I.

2008-01-01

The new imperative in the health disciplines to be more methodologically inclusive has generated a growing interest in mixed research synthesis, or the integration of qualitative and quantitative research findings. Qualitative metasummary is a quantitatively oriented aggregation of qualitative findings originally developed to accommodate the distinctive features of qualitative surveys. Yet these findings are similar in form and mode of production to the descriptive findings researchers often present in addition to the results of bivariate and multivariable analyses. Qualitative metasummary, which includes the extraction, grouping, and formatting of findings, and the calculation of frequency and intensity effect sizes, can be used to produce mixed research syntheses and to conduct a posteriori analyses of the relationship between reports and findings. PMID:17243111

Impact of Image Noise on Gamma Index Calculation

NASA Astrophysics Data System (ADS)

Chen, M.; Mo, X.; Parnell, D.; Olivera, G.; Galmarini, D.; Lu, W.

2014-03-01

Purpose: The Gamma Index defines an asymmetric metric between the evaluated image and the reference image. It provides a quantitative comparison that can be used to indicate sample-wised pass/fail on the agreement of the two images. The Gamma passing/failing rate has become an important clinical evaluation tool. However, the presence of noise in the evaluated and/or reference images may change the Gamma Index, hence the passing/failing rate, and further, clinical decisions. In this work, we systematically studied the impact of the image noise on the Gamma Index calculation. Methods: We used both analytic formulation and numerical calculations in our study. The numerical calculations included simulations and clinical images. Three different noise scenarios were studied in simulations: noise in reference images only, in evaluated images only, and in both. Both white and spatially correlated noises of various magnitudes were simulated. For clinical images of various noise levels, the Gamma Index of measurement against calculation, calculation against measurement, and measurement against measurement, were evaluated. Results: Numerical calculations for both the simulation and clinical data agreed with the analytic formulations, and the clinical data agreed with the simulations. For the Gamma Index of measurement against calculation, its distribution has an increased mean and an increased standard deviation as the noise increases. On the contrary, for the Gamma index of calculation against measurement, its distribution has a decreased mean and stabilized standard deviation as the noise increases. White noise has greater impact on the Gamma Index than spatially correlated noise. Conclusions: The noise has significant impact on the Gamma Index calculation and the impact is asymmetric. The Gamma Index should be reported along with the noise levels in both reference and evaluated images. Reporting of the Gamma Index with switched roles of the images as reference and evaluated images or some composite metrics would be a good practice.

The Promise of Qualitative Research to Inform Theory to Address Health Equity.

PubMed

Shelton, Rachel C; Griffith, Derek M; Kegler, Michelle C

2017-10-01

Most public health researchers and practitioners agree that we need to accelerate our efforts to eliminate health disparities and promote health equity. The past two decades of research have provided a wealth of descriptive studies, both qualitative and quantitative, that describe the size, scale, and scope of health disparities, as well as the key determinants that affect disparities. We need, however, to shift more aggressively to action informed by this research and develop deeper understandings of how to shape multilevel interventions, influenced by theories across multiple levels of the social-ecologic framework. In this article, we discuss the promising opportunities for qualitative and health equity scholars to advance research and practice through the refinement, expansion, and application of rigorous, theoretically informed qualitative research. In particular, to advance work in the area of theory to inform health equity, we encourage researchers (a) to move toward thinking about mechanisms and theory-building and refining; (b) to explicitly incorporate theories at the social, organizational, community, and policy levels and consider how factors at these levels interact synergistically with factors at the individual and interpersonal levels; (c) consider how the social dimensions that have implications for health equity intersect and interact; and (d) develop and apply more community-engaged, assets-based, and action-oriented theories and frameworks.

Investigation of the feasibility of CARS measurements in scramjet combustion

NASA Technical Reports Server (NTRS)

Shirley, J. A.; Hall, R. J.; Eckbreth, A. C.

1980-01-01

Results are presented of analytical and experimental investigations to determine the feasibility of using coherent anti-Stokes Raman Spectroscopy (CARS) to measure temperature and species concentration in supersonic combustion experiments. The CARS spectra of H2O, O2 and H2 were measured in laboratory flames. Computer code calculated spectra agree very well with the measured spectra. Temperature, and O2 and H2 concentration profiles have been determined from CARS spectra in a laboratory H2 air flat diffusion flame. Temperature measurements agree with radiation corrected thermocouple measurements within 5 to 10 percent, depending on species concentration. The feasibility of measuring O2 concentrations up to 10 percent, from the spectral shape was demonstrated. H2 concentrations determined from CARS intensities agree with spontaneous Raman measurements within a factor of two. Finally, a conceptual design was formulated for diagnostics in the Langley Research Center scramjet combustion facility.

Comparison of the results of several heat transfer computer codes when applied to a hypothetical nuclear waste repository

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

Claiborne, H.C.; Wagner, R.S.; Just, R.A.

1979-12-01

A direct comparison of transient thermal calculations was made with the heat transfer codes HEATING5, THAC-SIP-3D, ADINAT, SINDA, TRUMP, and TRANCO for a hypothetical nuclear waste repository. With the exception of TRUMP and SINDA (actually closer to the earlier CINDA3G version), the other codes agreed to within +-5% for the temperature rises as a function of time. The TRUMP results agreed within +-5% up to about 50 years, where the maximum temperature occurs, and then began an oscillary behavior with up to 25% deviations at longer times. This could have resulted from time steps that were too large or frommore » some unknown system problems. The available version of the SINDA code was not compatible with the IBM compiler without using an alternative method for handling a variable thermal conductivity. The results were about 40% low, but a reasonable agreement was obtained by assuming a uniform thermal conductivity; however, a programming error was later discovered in the alternative method. Some work is required on the IBM version to make it compatible with the system and still use the recommended method of handling variable thermal conductivity. TRANCO can only be run as a 2-D model, and TRUMP and CINDA apparently required longer running times and did not agree in the 2-D case; therefore, only HEATING5, THAC-SIP-3D, and ADINAT were used for the 3-D model calculations. The codes agreed within +-5%; at distances of about 1 ft from the waste canister edge, temperature rises were also close to that predicted by the 3-D model.« less

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

NASA Astrophysics Data System (ADS)

Wang, Yimin; Braams, Bastiaan J.; Bowman, Joel M.; Carter, Stuart; Tew, David P.

2008-06-01

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcal/mol, in excellent agreement with the reported ab initio value. Model one-dimensional and ``exact'' full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased ``fixed-node'' diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm-1 in Cartesian coordinates and 22.6 cm-1 in normal coordinates, with an uncertainty of 2-3 cm-1. This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm-1. The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm-1. These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm-1, and agree well with the experimental values of 21.6 and 2.9 cm-1 for the H and D transfer, respectively.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.

PubMed

Wang, Yimin; Braams, Bastiaan J; Bowman, Joel M; Carter, Stuart; Tew, David P

2008-06-14

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcalmol, in excellent agreement with the reported ab initio value. Model one-dimensional and "exact" full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased "fixed-node" diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm(-1) in Cartesian coordinates and 22.6 cm(-1) in normal coordinates, with an uncertainty of 2-3 cm(-1). This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm(-1). The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm(-1). These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm(-1), and agree well with the experimental values of 21.6 and 2.9 cm(-1) for the H and D transfer, respectively.

Al K x-ray production for incident /sup 16/O ions: The influence of target thickness effects on observed target x-ray yields

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

Gray, T.J.; Richard, P.; Gealy, G.

1979-04-01

Thin solid Al targets ranging in thickness from approx. 1 to 30 ..mu..g/cm/sup 2/ were bombarded by /sup 16/O ions wih incident energies from 0.25 to 2.25 MeV/amu. The effects of target thickness on the measured Al K x-ray yield for ions incident without an initial K-shell vacancy were determined. Comparisons of the data for Al K x-ray production in vanishingly thin targets (and 29-..mu..g/cm/sup 2/ targets) were made to perturbed-stationary-state calculations (PSS) for O ions on Al targets. The PSS calculations contained corrections for Coulomb deflection and binding energy (PSS(CB)) and for Coulomb deflection, binding energy, and polarization (PSS(CBP)).more » Further, two different PSS calculation procedures were employed: calculations without radial cutoffs employed in the binding-energy contribution (PSS), and calculations with radial cutoffs employed in the binding-energy correction (NPSS). The PSS(CBP) calculations agree with the measured Al K x-ray production cross section for data taken in the limit of a vanishingly thin target. The NPSS(CBP) calculations agree with the data taken for a 29-..mu..g/cm/sup 2/ Al target. The latter agreement is fortuitous, as the increase observed in the measured target x-ray yield for the 29-..mu..g/cm/sup 2/ target, in comparison to the yield extracted as rhox ..-->.. 0 at each bombarding energy, is due to K-shell--to--K-shell charge exchange. Comparisons are made with previously published data for /sup 16/O ions incident on finite-thickness Al targets.« less

Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension.

PubMed

Greene, Samuel M; Shan, Xiao; Clary, David C

2016-06-28

Semiclassical Transition State Theory (SCTST), a method for calculating rate constants of chemical reactions, offers gains in computational efficiency relative to more accurate quantum scattering methods. In full-dimensional (FD) SCTST, reaction probabilities are calculated from third and fourth potential derivatives along all vibrational degrees of freedom. However, the computational cost of FD SCTST scales unfavorably with system size, which prohibits its application to larger systems. In this study, the accuracy and efficiency of 1-D SCTST, in which only third and fourth derivatives along the reaction mode are used, are investigated in comparison to those of FD SCTST. Potential derivatives are obtained from numerical ab initio Hessian matrix calculations at the MP2/cc-pVTZ level of theory, and Richardson extrapolation is applied to improve the accuracy of these derivatives. Reaction barriers are calculated at the CCSD(T)/cc-pVTZ level. Results from FD SCTST agree with results from previous theoretical and experimental studies when Richardson extrapolation is applied. Results from our implementation of 1-D SCTST, which uses only 4 single-point MP2/cc-pVTZ energy calculations in addition to those for conventional TST, agree with FD results to within a factor of 5 at 250 K. This degree of agreement and the efficiency of the 1-D method suggest its potential as a means of approximating rate constants for systems too large for existing quantum scattering methods.

THEORETICAL p-MODE OSCILLATION FREQUENCIES FOR THE RAPIDLY ROTATING {delta} SCUTI STAR {alpha} OPHIUCHI

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

Deupree, Robert G., E-mail: bdeupree@ap.smu.ca

2011-11-20

A rotating, two-dimensional stellar model is evolved to match the approximate conditions of {alpha} Oph. Both axisymmetric and nonaxisymmetric oscillation frequencies are computed for two-dimensional rotating models which approximate the properties of {alpha} Oph. These computed frequencies are compared to the observed frequencies. Oscillation calculations are made assuming the eigenfunction can be fitted with six Legendre polynomials, but comparison calculations with eight Legendre polynomials show the frequencies agree to within about 0.26% on average. The surface horizontal shape of the eigenfunctions for the two sets of assumed number of Legendre polynomials agrees less well, but all calculations show significant departuresmore » from that of a single Legendre polynomial. It is still possible to determine the large separation, although the small separation is more complicated to estimate. With the addition of the nonaxisymmetric modes with |m| {<=} 4, the frequency space becomes sufficiently dense that it is difficult to comment on the adequacy of the fit of the computed to the observed frequencies. While the nonaxisymmetric frequency mode splitting is no longer uniform, the frequency difference between the frequencies for positive and negative values of the same m remains 2m times the rotation rate.« less

The elastic stability, bifurcation and ideal strength of gold under hydrostatic stress: an ab initio calculation.

PubMed

Wang, Hao; Li, Mo

2009-11-11

In this paper, we employ an ab initio density functional theory calculation to investigate the elastic stability of face-centered cubic Au under hydrostatic deformation. We identify the elastic stiffness constant B(ijkl) as the coefficient in the stress-strain relation for an arbitrary deformed state, and use it to test the stability condition. We show that this criterion bears the same physics as that proposed earlier by Frenkel and Orowan and agrees with the Born-Hill criterion. The results from those two approaches agree well with each other. We show that the stability limit, or instability, of the perfect Au crystal under hydrostatic expansion is not associated with the bulk stiffness modulus as predicted in the previous work; rather it is caused by a shear instability associated with the vanishing rhombohedral shear stiffness modulus. The deviation of the deformation mode from the primary hydrostatic loading path signals a bifurcation or symmetry breaking in the ideal crystal. The corresponding ideal hydrostatic strength for Au is 19.2 GPa at the Lagrangian expansion strain of ∼0.06. In the case of compression, Au remains stable over the entire pressure range in our calculation.

A Paramagnetic Molecular Voltmeter

PubMed Central

Surek, Jack T.; Thomas, David D.

2008-01-01

We have developed a general electron paramagnetic resonance (EPR) method to measure electrostatic potential at spin labels on proteins to millivolt accuracy. Electrostatic potential is fundamental to energy-transducing proteins like myosin, because molecular energy storage and retrieval is primarily electrostatic. Quantitative analysis of protein electrostatics demands a site-specific spectroscopic method sensitive to millivolt changes. Previous electrostatic potential studies on macromolecules fell short in sensitivity, accuracy and/or specificity. Our approach uses fast-relaxing charged and neutral paramagnetic relaxation agents (PRAs) to increase nitroxide spin label relaxation rate solely through collisional spin exchange. These PRAs were calibrated in experiments on small nitroxides of known structure and charge to account for differences in their relaxation efficiency. Nitroxide longitudinal (R1) and transverse (R2) relaxation rates were separated by applying lineshape analysis to progressive saturation spectra. The ratio of measured R1 increases for each pair of charged and neutral PRAs measures the shift in local PRA concentration due to electrostatic potential. Voltage at the spin label is then calculated using the Boltzmann equation. Measured voltages for two small charged nitroxides agree with Debye-Hückel calculations. Voltage for spin-labeled myosin fragment S1 also agrees with calculation based on the pK shift of the reacted cysteine. PMID:17964835

The Poetic Workspace

ERIC Educational Resources Information Center

Van Buskirk, William; London, Michael; Plump, Carolyn

2018-01-01

Traditional management education has been widely criticized for an overemphasis on rational, analytic, arms-length approaches to the detriment of softer, more intuitive capacities. Most critics agree that today's management students are overdrilled in the routines of calculation and analysis, but underprepared for the dynamic and turbulent…

Nursing perception of the impact of medication carts on patient safety and ergonomics in a teaching health care center.

PubMed

Rochais, Élise; Atkinson, Suzanne; Bussières, Jean-François

2013-04-01

In our Quebec (Canada) University Hospital Center, 68 medication carts have been implemented as part of a nationally funded project on drug distribution technologies. There are limited data published about the impact of medication carts in point-of-care units. Our main objective was to assess nursing staff's perception and satisfaction of medication carts on patient safety and ergonomics. Quantitative and qualitative cross-sectional study. Data were gathered from a printed questionnaire administered to nurses and an organized focus group composed of nurses and pharmacists. A total of 195 nurses completed the questionnaire. Eighty percent of the nurses agreed that medication carts made health care staff's work easier and 64% agreed that it helped to reduce medication incidents/accidents. Only 27% and 43% agreed that carts' location reduces the risk of patients' interruptions and colleagues' interruptions, respectively. A total of 17 suggestions were extracted from the focus group (n = 7 nurses; n = 3 pharmacist) and will be implemented in the next year. This descriptive study confirms the positive perception and satisfaction of nurses exposed to medication carts. However, interruptions are a major concern and source of dissatisfaction. The focus group has revealed many issues which will be improved.

Considerations and Future Research Directions for E-Cigarette Warnings-Findings from Expert Interviews.

PubMed

Wackowski, Olivia A; Hammond, David; O'Connor, Richard J; Strasser, Andrew A; Delnevo, Cristine D

2017-07-14

Tobacco warning labels are important sources of risk information but research historically has been cigarette-centric. This qualitative study aimed to inform future direction and research on warnings for e-cigarettes. Between June and August 2016, we conducted interviews with 10 researchers with expertise in tobacco warning label research. Interviewees were registrants of a 2016 National Cancer Institute grantee meeting on tobacco warnings. Several participants agreed that the Food and Drug Administration's new nicotine addiction warning for e-cigarettes could be informative but that it might not resonate with young people. Many agreed that more than one warning would be important as e-cigarette science evolves and that research on additional warning themes (e.g., nicotine exposure, harmful constituents) and execution styles (including use of pictorials) was important. Participants were somewhat mixed about the use of reduced-risk messages within e-cigarette warnings, but agreed that research on how to communicate about cigarette/e-cigarette relative risks was needed. Overall, more research is needed on tobacco warnings for non-cigarette products, including on the message content, placement, execution and potential impact on audiences' product knowledge, risk perceptions and use intentions. This is particularly needed for products such as e-cigarettes which may have harm-reduction potential relative to cigarettes and require unique considerations.

Considerations and Future Research Directions for E-Cigarette Warnings—Findings from Expert Interviews

PubMed Central

Wackowski, Olivia A.; Hammond, David; O’Connor, Richard J.; Strasser, Andrew A.; Delnevo, Cristine D.

2017-01-01

Tobacco warning labels are important sources of risk information but research historically has been cigarette-centric. This qualitative study aimed to inform future direction and research on warnings for e-cigarettes. Between June and August 2016, we conducted interviews with 10 researchers with expertise in tobacco warning label research. Interviewees were registrants of a 2016 National Cancer Institute grantee meeting on tobacco warnings. Several participants agreed that the Food and Drug Administration’s new nicotine addiction warning for e-cigarettes could be informative but that it might not resonate with young people. Many agreed that more than one warning would be important as e-cigarette science evolves and that research on additional warning themes (e.g., nicotine exposure, harmful constituents) and execution styles (including use of pictorials) was important. Participants were somewhat mixed about the use of reduced-risk messages within e-cigarette warnings, but agreed that research on how to communicate about cigarette/e-cigarette relative risks was needed. Overall, more research is needed on tobacco warnings for non-cigarette products, including on the message content, placement, execution and potential impact on audiences’ product knowledge, risk perceptions and use intentions. This is particularly needed for products such as e-cigarettes which may have harm-reduction potential relative to cigarettes and require unique considerations. PMID:28708124

Field project to obtain pressure core, wireline log, and production test data for evaluation of CO/sub 2/ flooding potential, Conoco MCA unit well No. 358, Maljamar Field, Lea County, New Mexico

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

Swift, T.E.; Marlow, R.E.; Wilhelm, M.H.

1981-11-01

This report describes part of the work done to fulfill a contract awarded to Gruy Federal, Inc., by the Department of Energy (DOE) on Feburary 12, 1979. The work includes pressure-coring and associated logging and testing programs to provide data on in-situ oil saturation, porosity and permeability distribution, and other data needed for resource characterization of fields and reservoirs in which CO/sub 2/ injection might have a high probability of success. This report details the second such project. Core porosities agreed well with computed log porosities. Core water saturation and computed log porosities agree fairly well from 3692 to 3712more » feet, poorly from 3712 to 3820 feet and in a general way from 4035 to 4107 feet. Computer log analysis techniques incorporating the a, m, and n values obtained from Core Laboratories analysis did not improve the agreement of log versus core derived water saturations. However, both core and log analysis indicated the ninth zone had the highest residual hydrocarbon saturations and production data confirmed the validity of oil saturation determinations. Residual oil saturation, for the perforated and tested intervals were 259 STB/acre-ft for the interval from 4035 to 4055 feet, and 150 STB/acre-ft for the interval from 3692 to 3718 feet. Nine BOPD was produced from the interval 4035 to 4055 feet and no oil was produced from interval 3692 to 3718 feet, qualitatively confirming the relative oil saturations as calculated. The low oil production in the zone from 4022 to 4055 and the lack of production from 3692 to 3718 feet indicated the zone to be at or near residual waterflood conditions as determined by log analysis. This project demonstrates the usefulness of integrating pressure core, log, and production data to realistically evaluate a reservoir for carbon dioxide flood.« less

Does Harcus-Hush theory really work The solvent dependence of intervalence charge-transfer energetics in (NH[sub 3])[sub 5]Ru[sup II]-4,4'-bipyridine-Ru[sup III](NH[sub 3] )[sub 5][sup 5+] in the limit of infinite dilution

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

Hupp, J.T.; Dong, Y.; Blackbourn, R.L.

1993-04-01

Because of concern about ion-pairing artifacts, the solvent dependence of the intervalence charge-transfer absorption energy for a prototypical mixed-valence system, (NH[sub 3])[sub 5]Ru[sup III]-4,4'-bipyridine-Ru[sup II](NH[sub 3])[sub 5][sup 5+], has been reexamined in the limit of infinite dilution. New data are reported for 14 solvents. While one of these (hexamethylphosphoramide) yields anomalous energetics, the absorption energies for the remaining 13 solvents agree qualitatively with the predictions of the Marcus-Hush theory (i.e., two-sphere dielectric continuum theory). On a quantitative basis, however, there is substantial disagreement with theory, at least when the charge-transfer distance is equated with the metal-to-metal separation distance (as conventionallymore » done). Replacement of this distance with a much shorter distance inferred from by electronic Stark-effect spectroscopy leads to a 3-fold decrease in the magnitude of calculated solvent reorganizational contributions to the overall intervalence energy (and therefore, very good agreement with experiment). Unfortunately, the use of such a short charge-transfer distance (d = 5.1 [+-] 0.7 A) also leads to a violation of one of the boundary conditions for use of the two-sphere model. Reformulation of the problem in terms of a generalized dipole-inversion, dielectric cavity problem, however, leads to nearly perfect agreement between theory and experiment. Additional analysis shows that experiment now also agrees reasonably well with theory regarding the magnitude of solvent-independent energy contributions. Finally, it is noted that downward revision in the estimated charge-transfer distance (from 11.3 to 5.1 A) leads to a substantial upward revision in the experimental (i.e., oscillator-strength based) estimate of the electronic coupling element, H[sub if], for intervalence transfer. 33 refs., 3 figs., 2 tabs.« less

HERschel Observations of Edge-on Spirals (HEROES). I. Far-infrared morphology and dust mass determination

NASA Astrophysics Data System (ADS)

Verstappen, J.; Fritz, J.; Baes, M.; Smith, M. W. L.; Allaert, F.; Bianchi, S.; Blommaert, J. A. D. L.; De Geyter, G.; De Looze, I.; Gentile, G.; Gordon, K. D.; Holwerda, B. W.; Viaene, S.; Xilouris, E. M.

2013-08-01

Context. Edge-on spiral galaxies with prominent dust lanes provide us with an excellent opportunity to study the distribution and properties of the dust within them. The HEROES project was set up to observe a sample of seven large edge-on galaxies across various wavelengths for this investigation. Aims: Within this first paper, we present the Herschel observations and perform a qualitative and quantitative analysis on them, and we derive some global properties of the far infrared and submillimetre emission. Methods: We determine horizontal and vertical profiles from the Herschel observations of the galaxies in the sample and describe the morphology. Modified black-body fits to the global fluxes, measured using aperture photometry, result in dust temperatures and dust masses. The latter values are compared to those that are derived from radiative transfer models taken from the literature. Results: On the whole, our Herschel flux measurements agree well with archival values. We find that the exponential horizontal dust distribution model often used in the literature generally provides a good description of the observed horizontal profiles. Three out of the seven galaxies show signatures of extended vertical emission at 100 and 160 μm at the 5σ level, but in two of these it is probably due to deviations from an exactly edge-on orientation. Only for NGC 4013, a galaxy in which vertically extended dust has already been detected in optical images, we can detect vertically extended dust, and the derived scaleheight agrees with the value estimated through radiative transfer modelling. Our analysis hints at a correlation between the dust scaleheight and its degree of clumpiness, which we infer from the difference between the dust masses as calculated from modelling of optical data and from fitting the spectral energy distribution of Herschel datapoints. Herschel is an ESA space observatory with science instruments provided by European-led Principal Investigator consortia and with important participation from NASA.

Computational and experimental investigation of two-dimensional scramjet inlets and hypersonic flow over a sharp flat plate

NASA Astrophysics Data System (ADS)

Messitt, Donald G.

1999-11-01

The WIND code was employed to compute the hypersonic flow in the shock wave boundary layer merged region near the leading edge of a sharp flat plate. Solutions were obtained at Mach numbers from 9.86 to 15.0 and free stream Reynolds numbers of 3,467 to 346,700 in-1 (1.365 · 105 to 1.365 · 107 m-1) for perfect gas conditions. The numerical results indicated a merged shock wave and viscous layer near the leading edge. The merged region grew in size with increasing free stream Mach number, proportional to Minfinity 2/Reinfinity. Profiles of the static pressure in the merged region indicated a strong normal pressure gradient (∂p/∂y). The normal pressure gradient has been neglected in previous analyses which used the boundary layer equations. The shock wave near the leading edge was thick, as has been experimentally observed. Computed shock wave locations and surface pressures agreed well within experimental error for values of the rarefaction parameter, chi/M infinity2 < 0.3. A preliminary analysis using kinetic theory indicated that rarefied flow effects became important above this value. In particular, the WIND solution agreed well in the transition region between the merged flow, which was predicted well by the theory of Li and Nagamatsu, and the downstream region where the strong interaction theory applied. Additional computations with the NPARC code, WIND's predecessor, demonstrated the ability of the code to compute hypersonic inlet flows at free stream Mach numbers up to 20. Good qualitative agreement with measured pressure data indicated that the code captured the important physical features of the shock wave - boundary layer interactions. The computed surface and pitot pressures fell within the combined experimental and numerical error bounds for most points. The calculations demonstrated the need for extremely fine grids when computing hypersonic interaction flows.

Health is a spiritual thing: perspectives of health care professionals and female Somali and Bangladeshi women on the health impacts of fasting during Ramadan.

PubMed

Pathy, Rubini; Mills, Kelsey E; Gazeley, Sharon; Ridgley, Andrea; Kiran, Tara

2011-02-01

To explore perspectives of health care professionals and female Somali and Bangladeshi Muslim women on practices related to fasting during Ramadan, the impact of fasting on health and the role of health professionals during Ramadan. A cross-sectional qualitative study was conducted. Two culturally specific focus groups were conducted with six Somali and seven Bangladeshi Muslim women who observed Ramadan and lived in an inner-city neighbourhood of Toronto, Canada. Individual semi-structured interviews were conducted with 22 health care professionals practicing in this inner-city area (three of whom were Muslim). Data were analysed using thematic qualitative analysis. Both Muslim women and health care professionals recognised the spiritual significance of the Ramadan fast. Muslim participants considered the fast to be beneficial to health overall, whereas health care professionals tended to reflect on health concerns from fasting. Many health care professionals were not fully aware of fasting practices during Ramadan and some found it challenging to counsel patients about the health effects of fasting. Muslim women expressed disagreement regarding which medical interventions were permitted during fasting. They generally agreed that health care professionals should not specifically advise against fasting, but instead provide guidance on health maintenance while fasting. Both groups agreed that guidelines developed by the health care and faith communities together would be useful. There are a variety of health beliefs and observances among female Muslim Somali and Bangladeshi women and a range of knowledge, experience and opinions among health care professionals related to fasting during Ramadan and health. Overall, there is a need for improved communication between members of the Muslim community and health professionals in Canada about health issues related to fasting during Ramadan. Strategies could include published practice guidelines endorsed by the Muslim community; patient education materials developed in collaboration with health and religious experts; or further qualitative research to help professionals understand the beliefs and observances of Muslim people.

Providers' perceptions of spinal cord injury pressure ulcer guidelines.

PubMed

Thomason, Susan S; Evitt, Celinda P; Harrow, Jeffrey J; Love, Linda; Moore, D Helen; Mullins, Maria A; Powell-Cope, Gail; Nelson, Audrey L

2007-01-01

Pressure ulcers are a serious complication for people with spinal cord injury (SCI). The Consortium for Spinal Cord Medicine (CSCM) published clinical practice guidelines (CPGs) that provided guidance for pressure ulcer prevention and treatment after SCI. The aim of this study was to assess providers' perceptions for each of the 32 CPG recommendations regarding their agreement with CPGs, degree of CPG implementation, and CPG implementation barriers and facilitators. This descriptive mixed-methods study included both qualitative (focus groups) and quantitative (survey) data collection approaches. The sample (n = 60) included 24 physicians and 36 nurses who attended the 2004 annual national conferences of the American Paraplegia Society or American Association of Spinal Cord Injury Nurses. This sample drew from two sources: a purposive sample from a list of preregistered participants and a convenience sample of conference attendee volunteers. We analyzed quantitative data using descriptive statistics and qualitative data using a coding scheme to capture barriers and facilitators. The focus groups agreed unanimously on the substance of 6 of the 32 recommendations. Nurse and physician focus groups disagreed on the degree of CGP implementation at their sites, with nurses as a group perceiving less progress in implementation of the guideline recommendations. The focus groups identified only one recommendation, complications of surgery, as being fully implemented at their sites. Categories of barriers and facilitators for implementation of CPGs that emerged from the qualitative analysis included (a) characteristics of CPGs: need for research/evidence, (b) characteristics of CPGs: complexity of design and wording, (c) organizational factors, (d) lack of knowledge, and (e) lack of resources. Although generally SCI physicians and nurses agreed with the CPG recommendations as written, they did not feel these recommendations were fully implemented in their respective clinical settings. The focus groups identified multiple barriers to the implementation of the CPGs and suggested several facilitators/solutions to improve implementation of these guidelines in SCI. Participants identified organizational factors and the lack of knowledge as the most substantial systems/issues that created barriers to CPG implementation.

Choose Wisely: the Quality of Massage Education in the United States

PubMed Central

Menard, Martha Brown

2014-01-01

Background Assessing the quality of postsecondary education remains a difficult task, despite many efforts to do so. No consensus or standard definition of educational quality has yet been agreed upon or developed. Purpose This study evaluated the quality of massage education in the United States using three closely-related questions to frame the evaluation: 1) Is accreditation improving the quality of education for massage therapy? If not, then what do we need to do to improve it? 2) Does accreditation by COMTA specifically improve quality of education compared to other vocational accrediting agencies that do not require curriculum competencies specific to massage? 3) Would adding competencies at an “advanced” level, or specific degree levels, be helpful in advancing massage therapy in the eyes of other health professions? Setting United States Participants Members of a national massage education organization, members affiliated with the educational arm of two national professional associations, and members of two national education organizations in complementary and integrative health care (CIHC). Research Design Mixed methods evaluation using three data sources: existing gainful employment data from the US Department of Education, analyzed by type of massage program and accreditation agency to determine average and relative value for cost; numbers of disciplinary actions against massage practitioners reported by state regulatory agencies, and a qualitatively developed survey administered to two different groups of educators. Results Average tuition cost across all reporting schools/programs was $13,605, with an average graduation rate of 71.9%. Of the schools and programs that reported student loan data, 84% of students received federal financial aid. Median loan amount was $8,052, with an average repayment rate of 43.4%. Programs in corporate-owned schools had the highest average cost, highest median loan amount, and lowest repayment rate, while community college programs had the lowest average cost, lowest graduation rate, and lowest median loan amount. Repayment rate data were not available for community colleges. Of the five states and the District of Columbia that require school accreditation, there were 208 disciplinary actions from 2009–2011. The remaining 28 regulated states that do not require school accreditation reported 1,702 disciplinary actions during the same period. Seventy-five percent of massage educators and 58% of CIHC educators stated that the current quality of massage education is inconsistent, with only 10% of massage educators and 8% of CIHC educators agreeing that current educational quality is adequate. Fifty-six percent of massage educators and 40% of CIHC educators agreed that educational quality needs to improve if massage therapists want to be considered comparable to other allied health professionals. Both groups suggested specific areas and means of improvement, including raising admission requirements and offering an academic degree. Conclusions Accreditation appears to improve the quality of massage education; however, more consistent methods for calculating tuition costs, educational outcomes, and classifying severity of disciplinary actions are needed. Both quantitative and qualitative evidence indicates that the current quality of massage education in the US is inconsistent and less than adequate. Specific areas of improvement needed for massage therapists to be perceived as comparable to other allied healthcare providers are described. PMID:25184011

Noninvasive Doppler Tissue Measurement of Pulmonary Artery Compliance in Children with Pulmonary Hypertension

PubMed Central

Dyer, Karrie; Lanning, Craig; Das, Bibhuti; Lee, Po-Feng; Ivy, D. Dunbar; Valdes-Cruz, Lilliam; Shandas, Robin

2007-01-01

Background We have shown previously that input impedance of the pulmonary vasculature provides a comprehensive characterization of right ventricular afterload by including compliance. However, impedance-based compliance assessment requires invasive measurements. Here, we develop and validate a noninvasive method to measure pulmonary artery (PA) compliance using ultrasound color M-mode (CMM) Doppler tissue imaging (DTI). Methods Dynamic compliance (Cdyn) of the PA was obtained from CMM DTI and continuous wave Doppler measurement of the tricuspid regurgitant velocity. Cdyn was calculated as: [(Ds − Dd)/(Dd × Ps)] × 104; where Ds = systolic diameter, Dd = diastolic diameter, and Ps = systolic pressure. The method was validated both in vitro and in 13 patients in the catheterization laboratory, and then tested on 27 pediatric patients with pulmonary hypertension, with comparison with 10 age-matched control subjects. Cdyn was also measured in an additional 13 patients undergoing reactivity studies. Results Instantaneous diameter measured using CMM DTI agreed well with intravascular ultrasound measurements in the in vitro models. Clinically, Cdyn calculated by CMM DTI agreed with Cdyn calculated using invasive techniques (23.4 ± 16.8 vs 29.1 ± 20.6%/100 mm Hg; P = not significant). Patients with pulmonary hypertension had significantly lower peak wall velocity values and lower Cdyn values than control subjects (P < .01). Cdyn values followed an exponentially decaying relationship with PA pressure, indicating the nonlinear stress–strain behavior of these arteries. Reactivity in Cdyn agreed with reactivity measured using impedance techniques. Conclusion The Cdyn method provides a noninvasive means of assessing PA compliance and should be useful as an additional measure of vascular reactivity subsequent to pulmonary vascular resistance in patients with pulmonary hypertension. PMID:16581479

Noninvasive Doppler tissue measurement of pulmonary artery compliance in children with pulmonary hypertension.

PubMed

Dyer, Karrie; Lanning, Craig; Das, Bibhuti; Lee, Po-Feng; Ivy, D Dunbar; Valdes-Cruz, Lilliam; Shandas, Robin

2006-04-01

We have shown previously that input impedance of the pulmonary vasculature provides a comprehensive characterization of right ventricular afterload by including compliance. However, impedance-based compliance assessment requires invasive measurements. Here, we develop and validate a noninvasive method to measure pulmonary artery (PA) compliance using ultrasound color M-mode (CMM) Doppler tissue imaging (DTI). Dynamic compliance (C(dyn)) of the PA was obtained from CMM DTI and continuous wave Doppler measurement of the tricuspid regurgitant velocity. C(dyn) was calculated as: [(D(s) - D(d))/(D(d) x P(s))] x 10(4); where D(s) = systolic diameter, D(d) = diastolic diameter, and P(s) = systolic pressure. The method was validated both in vitro and in 13 patients in the catheterization laboratory, and then tested on 27 pediatric patients with pulmonary hypertension, with comparison with 10 age-matched control subjects. C(dyn) was also measured in an additional 13 patients undergoing reactivity studies. Instantaneous diameter measured using CMM DTI agreed well with intravascular ultrasound measurements in the in vitro models. Clinically, C(dyn) calculated by CMM DTI agreed with C(dyn) calculated using invasive techniques (23.4 +/- 16.8 vs 29.1 +/- 20.6%/100 mm Hg; P = not significant). Patients with pulmonary hypertension had significantly lower peak wall velocity values and lower C(dyn) values than control subjects (P < .01). C(dyn) values followed an exponentially decaying relationship with PA pressure, indicating the nonlinear stress-strain behavior of these arteries. Reactivity in C(dyn) agreed with reactivity measured using impedance techniques. The C(dyn) method provides a noninvasive means of assessing PA compliance and should be useful as an additional measure of vascular reactivity subsequent to pulmonary vascular resistance in patients with pulmonary hypertension.

MOND Calculations of Bulk Dispersions and Radial Dispersion Profiles of Milky Way and Andromeda Dwarf Spheroidal Galaxies

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

Alexander, S. G.; Walentosky, M. J.; Messinger, Justin

We present a new computational method for calculating the motion of stars in a dwarf spheroidal galaxy (dSph) that can use either Newtonian gravity or Modified Newtonian Dynamics (MOND). In our model, we explicitly calculate the motion of several thousand stars in a spherically symmetric gravitational potential, and we statistically obtain both the line-of-sight bulk velocity dispersion and dispersion profile. Our results for MOND calculated bulk dispersions for Local Group dSph’s agree well with previous calculations and observations. Our MOND calculated dispersion profiles are compared with the observations of Walker et al. for Milky Way dSph’s, and we present calculatedmore » dispersion profiles for a selection of Andromeda dSph’s.« less

Zn-VI quasiparticle gaps and optical spectra from many-body calculations.

PubMed

Riefer, A; Weber, N; Mund, J; Yakovlev, D R; Bayer, M; Schindlmayr, Arno; Meier, C; Schmidt, W G

2017-06-01

The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the [Formula: see text] (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent QSGW calculations are required for the correct description of the Zn 3d bands. The quasiparticle band structures are used to calculate the linear response and second-harmonic-generation (SHG) spectra of the Zn-VI compounds. Excitonic effects in the optical absorption are accounted for within the Bethe-Salpeter approach. The calculated spectra are discussed in the context of previous experimental data and present SHG measurements for ZnO.

Status of physiology education in US Doctor of Pharmacy programs.

PubMed

Islam, Mohammed A; Khan, Seher A; Talukder, Rahmat M

2016-12-01

The purpose of the present study was to assess the current status of physiology education in US Doctor of Pharmacy (PharmD) programs. A survey instrument was developed and distributed through SurveyMonkey to American Association of Colleges of Pharmacy (AACP) Biological Sciences section members of 132 PharmD programs. Survey items focused on soliciting qualitative and quantitative information on the delivery of physiology curricular contents and faculty perceptions of physiology education. A total of 114 programs responded to the survey, resulting in a response rate of 86%. Out of 114 schools/colleges, 61 programs (54%) offered standalone physiology courses, and 53 programs (46%) offered physiology integrated with other courses. When integrated, the average contact hours for physiology contents were significantly reduced compared with standalone courses (30 vs. 84 h, P < 0.0001). Survey respondents identified diverse strategies in the delivery and assessment of physiology contents. Eighty percent of the responding faculty (n = 204) agree/strongly agree that physiology is underemphasized in PharmD curriculum. Moreover, 67% of the respondents agree/strongly agree that physiology should be taught as a standalone foundational course. A wide variation in the depth and breadth of physiology course offerings in US PharmD programs remains. The reduction of physiology contents is evident when physiology is taught as a component of integrated courses. Given current trends that favor integrated curricula, these data suggest that additional collaboration among basic and clinical science faculty is required to ensure that physiology contents are balanced and not underemphasized in a PharmD curriculum. Copyright © 2016 the American Physiological Society.

Effect of second-order exchange in electron-hydrogen scattering

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

Madison, D.H.; Bray, I.; McCarthy, I.

1990-05-07

The electron-hydrogen scattering problem has been a nemesis to theoretical atomic physicists due to the fact that even the most sophisticated of theoretical calculations, both perturbative and nonperturbative, do not agree with experiment. The current opinion is that the perturbative approach cannot be used for this problem since recent second-order calculations are not in agreement with the experimental data and higher-order calculations are deemed impractical. However, these second-order calculations neglected second-order exchange. We have now added exchange to the second-order calculation and have found that the primary source of disagreement between experiment and theory for intermediate energies is attributable notmore » to higher-order terms but to second-order exchange.« less

Probabilistic atlas-based segmentation of combined T1-weighted and DUTE MRI for calculation of head attenuation maps in integrated PET/MRI scanners

PubMed Central

Poynton, Clare B; Chen, Kevin T; Chonde, Daniel B; Izquierdo-Garcia, David; Gollub, Randy L; Gerstner, Elizabeth R; Batchelor, Tracy T; Catana, Ciprian

2014-01-01

We present a new MRI-based attenuation correction (AC) approach for integrated PET/MRI systems that combines both segmentation- and atlas-based methods by incorporating dual-echo ultra-short echo-time (DUTE) and T1-weighted (T1w) MRI data and a probabilistic atlas. Segmented atlases were constructed from CT training data using a leave-one-out framework and combined with T1w, DUTE, and CT data to train a classifier that computes the probability of air/soft tissue/bone at each voxel. This classifier was applied to segment the MRI of the subject of interest and attenuation maps (μ-maps) were generated by assigning specific linear attenuation coefficients (LACs) to each tissue class. The μ-maps generated with this “Atlas-T1w-DUTE” approach were compared to those obtained from DUTE data using a previously proposed method. For validation of the segmentation results, segmented CT μ-maps were considered to the “silver standard”; the segmentation accuracy was assessed qualitatively and quantitatively through calculation of the Dice similarity coefficient (DSC). Relative change (RC) maps between the CT and MRI-based attenuation corrected PET volumes were also calculated for a global voxel-wise assessment of the reconstruction results. The μ-maps obtained using the Atlas-T1w-DUTE classifier agreed well with those derived from CT; the mean DSCs for the Atlas-T1w-DUTE-based μ-maps across all subjects were higher than those for DUTE-based μ-maps; the atlas-based μ-maps also showed a lower percentage of misclassified voxels across all subjects. RC maps from the atlas-based technique also demonstrated improvement in the PET data compared to the DUTE method, both globally as well as regionally. PMID:24753982

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water

PubMed Central

Wu, Xiongwu; Brooks, Bernard R.

2015-01-01

Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66’s pKa. PMID:26506245

A Virtual Mixture Approach to the Study of Multistate Equilibrium: Application to Constant pH Simulation in Explicit Water.

PubMed

Wu, Xiongwu; Brooks, Bernard R

2015-10-01

Chemical and thermodynamic equilibrium of multiple states is a fundamental phenomenon in biology systems and has been the focus of many experimental and computational studies. This work presents a simulation method to directly study the equilibrium of multiple states. This method constructs a virtual mixture of multiple states (VMMS) to sample the conformational space of all chemical states simultaneously. The VMMS system consists of multiple subsystems, one for each state. The subsystem contains a solute and a solvent environment. The solute molecules in all subsystems share the same conformation but have their own solvent environments. Transition between states is implicated by the change of their molar fractions. Simulation of a VMMS system allows efficient calculation of relative free energies of all states, which in turn determine their equilibrium molar fractions. For systems with a large number of state transition sites, an implicit site approximation is introduced to minimize the cost of simulation. A direct application of the VMMS method is for constant pH simulation to study protonation equilibrium. Applying the VMMS method to a heptapeptide of 3 ionizable residues, we calculated the pKas of those residues both with all explicit states and with implicit sites and obtained consistent results. For mouse epidermal growth factor of 9 ionizable groups, our VMMS simulations with implicit sites produced pKas of all 9 ionizable groups and the results agree qualitatively with NMR measurement. This example demonstrates the VMMS method can be applied to systems of a large number of ionizable groups and the computational cost scales linearly with the number of ionizable groups. For one of the most challenging systems in constant pH calculation, SNase Δ+PHS/V66K, our VMMS simulation shows that it is the state-dependent water penetration that causes the large deviation in lysine66's pKa.

Model study of atmospheric transport using carbon 14 and strontium 90 as inert tracers

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

Kinnison, D.E.; Johnston, H.S.; Wuebbles, D.J.

1994-10-01

The observed excess carbon 14 in the atmosphere from 1963 to 1970 provides unique, but limited, data up to an altitude of about 35 km for testing the air motions calculated by 11 multidimensional atmospheric models. Strontium 90 measurements in the atmosphere from 1964 to mid-1967 provide data that have more latitude coverage than those of carbon 14 and are useful for testing combined models of air motions and aerosol settling. Model calculations for carbon 14 begin at October 1963, 9 months after the conclusion of the nuclear bomb tests; the initial conditions for the calculations are derived by threemore » methods, each of which agrees fairly well with measured carbon 14 in October 1963 and each of which has widely different values in regions of the stratosphere where there were no carbon 14 measurements. The model results are compared to the stratospheric measurements, not as if the observed data were absolute standards, but in an effort to obtain new insight about the models and about the atmosphere. The measured carbon 14 vertical profiles at 31 deg N are qualitatively different from all of the models; the measured vertical profiles show a maximum mixing ratio in the altitude range of 20 to 25 km from October 1963 through July 1966, but all modeled profiles show mixing ratio maxima that increase in altitude from 20 km in October 1963 to greater than 40 km by April 1966. Both carbon 14 and strontium 90 data indicate that the models differ substantially among themselves with respect to stratosphere-troposphere exchange rate, but the modeled carbon 14 stratospheric residence times indicate that differences among the models are small with respect to transport rate between the middle stratosphere and the lower stratosphere. Strontium 90 data indicate that aerosol settling is important up to at least 35 km altitude. (Abstract Truncated)« less

On the effects of tidal interaction on thin accretion disks: An analytic study

NASA Technical Reports Server (NTRS)

Dgani, R.; Livio, M.; Regev, O.

1994-01-01

We calculate tidal effects on two-dimensional thin accretion disks in binary systems. We apply a perturbation expansion to obtain an analytic solution of the tidally induced waves. We obtain spiral waves that are stronger at the inner parts of the disks, in addition to a local disturbance which scales like the strength of the local tidal force. Our results agree with recent calculations of the linear response of the disk to tidal interaction.

Computation of the soft anomalous dimension matrix in coordinate space

NASA Astrophysics Data System (ADS)

Mitov, Alexander; Sterman, George; Sung, Ilmo

2010-08-01

We complete the coordinate space calculation of the three-parton correlation in the two-loop massive soft anomalous dimension matrix. The full answer agrees with the result found previously by a different approach. The coordinate space treatment of renormalized two-loop gluon exchange diagrams exhibits their color symmetries in a transparent fashion. We compare coordinate space calculations of the soft anomalous dimension matrix with massive and massless eikonal lines and examine its nonuniform limit at absolute threshold.

Analytic expression for poloidal flow velocity in the banana regime

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

Taguchi, M.

The poloidal flow velocity in the banana regime is calculated by improving the l = 1 approximation for the Fokker-Planck collision operator [M. Taguchi, Plasma Phys. Controlled Fusion 30, 1897 (1988)]. The obtained analytic expression for this flow, which can be used for general axisymmetric toroidal plasmas, agrees quite well with the recently calculated numerical results by Parker and Catto [Plasma Phys. Controlled Fusion 54, 085011 (2012)] in the full range of aspect ratio.

A Solution for Laminar Flow Past a Rotating Cylinder in Crossflow

DTIC Science & Technology

1975-08-01

UMlarl\\ good agreement with experiment was obtained for ratios equal lo > r less tluin O.l.S. The calculated drag coefficients varied at...study, the lift and drag coefficients are calculated as a function of the ratio of the cylinder’s tangential velocity to the velocity of the free streaa ...ahead of separation was in good agree- ment with experimental measurements. These results suggested the 22. H. S. Bluston and B, W. Paulson, nA

Simulation of Phonon Spectra in Three-Component Two-Dimensional Crystals of Refractory-Metal Dichalcogenides

NASA Astrophysics Data System (ADS)

Alexeev, A. Yu.; Krivosheeva, A. V.; Shaposhnikov, V. L.; Borisenko, V. E.

2017-09-01

A model for ab initio calculation of the phonon properties of three-component solid solutions of refractory-metal dichalcogenides was developed based on the assumption that displacements of the same type of chalcogen atoms and decoupled displacements of the metal atoms were identical. The calculated phonon frequencies at the Γ-point for monomolecular layers of MoS2-xSex and MoS2-xTex agreed with existing experimental Raman spectra.

Calculations of the electrostatic potential adjacent to model phospholipid bilayers.

PubMed

Peitzsch, R M; Eisenberg, M; Sharp, K A; McLaughlin, S

1995-03-01

We used the nonlinear Poisson-Boltzmann equation to calculate electrostatic potentials in the aqueous phase adjacent to model phospholipid bilayers containing mixtures of zwitterionic lipids (phosphatidylcholine) and acidic lipids (phosphatidylserine or phosphatidylglycerol). The aqueous phase (relative permittivity, epsilon r = 80) contains 0.1 M monovalent salt. When the bilayers contain < 11% acidic lipid, the -25 mV equipotential surfaces are discrete domes centered over the negatively charged lipids and are approximately twice the value calculated using Debye-Hückel theory. When the bilayers contain > 25% acidic lipid, the -25 mV equipotential profiles are essentially flat and agree well with the values calculated using Gouy-Chapman theory. When the bilayers contain 100% acidic lipid, all of the equipotential surfaces are flat and agree with Gouy-Chapman predictions (including the -100 mV surface, which is located only 1 A from the outermost atoms). Even our model bilayers are not simple systems: the charge on each lipid is distributed over several atoms, these partial charges are non-coplanar, there is a 2 A ion-exclusion region (epsilon r = 80) adjacent to the polar headgroups, and the molecular surface is rough. We investigated the effect of these four factors using smooth (or bumpy) epsilon r = 2 slabs with embedded point charges: these factors had only minor effects on the potential in the aqueous phase.

Calculations of the electrostatic potential adjacent to model phospholipid bilayers.

PubMed Central

Peitzsch, R M; Eisenberg, M; Sharp, K A; McLaughlin, S

1995-01-01

We used the nonlinear Poisson-Boltzmann equation to calculate electrostatic potentials in the aqueous phase adjacent to model phospholipid bilayers containing mixtures of zwitterionic lipids (phosphatidylcholine) and acidic lipids (phosphatidylserine or phosphatidylglycerol). The aqueous phase (relative permittivity, epsilon r = 80) contains 0.1 M monovalent salt. When the bilayers contain < 11% acidic lipid, the -25 mV equipotential surfaces are discrete domes centered over the negatively charged lipids and are approximately twice the value calculated using Debye-Hückel theory. When the bilayers contain > 25% acidic lipid, the -25 mV equipotential profiles are essentially flat and agree well with the values calculated using Gouy-Chapman theory. When the bilayers contain 100% acidic lipid, all of the equipotential surfaces are flat and agree with Gouy-Chapman predictions (including the -100 mV surface, which is located only 1 A from the outermost atoms). Even our model bilayers are not simple systems: the charge on each lipid is distributed over several atoms, these partial charges are non-coplanar, there is a 2 A ion-exclusion region (epsilon r = 80) adjacent to the polar headgroups, and the molecular surface is rough. We investigated the effect of these four factors using smooth (or bumpy) epsilon r = 2 slabs with embedded point charges: these factors had only minor effects on the potential in the aqueous phase. Images FIGURE 1 FIGURE 2 FIGURE 3 FIGURE 4 PMID:7756540

Controllable atomistic graphene oxide model and its application in hydrogen sulfide removal.

PubMed

Huang, Liangliang; Seredych, Mykola; Bandosz, Teresa J; van Duin, Adri C T; Lu, Xiaohua; Gubbins, Keith E

2013-11-21

The determination of an atomistic graphene oxide (GO) model has been challenging due to the structural dependence on different synthesis methods. In this work we combine temperature-programmed molecular dynamics simulation techniques and the ReaxFF reactive force field to generate realistic atomistic GO structures. By grafting a mixture of epoxy and hydroxyl groups to the basal graphene surface and fine-tuning their initial concentrations, we produce in a controllable manner the GO structures with different functional groups and defects. The models agree with structural experimental data and with other ab initio quantum calculations. Using the generated atomistic models, we perform reactive adsorption calculations for H2S and H2O∕H2S mixtures on GO materials and compare the results with experiment. We find that H2S molecules dissociate on the carbonyl functional groups, and H2O, CO2, and CO molecules are released as reaction products from the GO surface. The calculation reveals that for the H2O∕H2S mixtures, H2O molecules are preferentially adsorbed to the carbonyl sites and block the potential active sites for H2S decomposition. The calculation agrees well with the experiments. The methodology and the procedure applied in this work open a new door to the theoretical studies of GO and can be extended to the research on other amorphous materials.

78 FR 74175 - Agency Information Collection Activities: Proposed Collection; Comment Request; Generic Clearance...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-12-10

... precision requirements or power calculations that justify the proposed sample size, the expected response...: Proposed Collection; Comment Request; Generic Clearance for the Collection of Qualitative Feedback on... Information Collection Request (Generic ICR): ``Generic Clearance for the Collection of Qualitative Feedback...

Verification of BWR Turbine Skyshine Dose with the MCNP5 Code Based on an Experiment Made at SHIMANE Nuclear Power Station

NASA Astrophysics Data System (ADS)

Tayama, Ryuichi; Wakasugi, Kenichi; Kawanaka, Ikunori; Kadota, Yoshinobu; Murakami, Yasuhiro

We measured the skyshine dose from turbine buildings at Shimane Nuclear Power Station Unit 1 (NS-1) and Unit 2 (NS-2), and then compared it with the dose calculated with the Monte Carlo transport code MCNP5. The skyshine dose values calculated with the MCNP5 code agreed with the experimental data within a factor of 2.8, when the roof of the turbine building was precisely modeled. We concluded that our MCNP5 calculation was valid for BWR turbine skyshine dose evaluation.

EG and G and NASA face seal codes comparison

NASA Technical Reports Server (NTRS)

Basu, Prit

1994-01-01

This viewgraph presentation presents the following results for the example comparison: EG&G code with face deformations suppressed and SPIRALG agree well with each other as well as with the experimental data; 0 rpm stiffness data calculated by EG&G code are about 70-100 percent lower than that by SPIRALG; there is no appreciable difference between 0 rpm and 16,000 rpm stiffness and damping coefficients calculated by SPIRALG; and the film damping above 500 psig calculated by SPIRALG is much higher than the O-Ring secondary seal damping (e.g. 50 lbf.s/in).

Calculations of the energy levels and oscillator strengths of the Ne-like Fe Ion (Fe XVII)

NASA Astrophysics Data System (ADS)

Zhong, Jia-yong; Zhang, Jie; Zhao, Gang; Lu, Xin

Energy levels and oscillator strengths among the 27 fine-structure levels belonging to the (ls 22s 2)2p 6, 2p 53s, 2p 53p and 2p 53d configurations of the neon-like iron ion have been calculated using three atomic structure codes RCN/RCG, AUTOSTRUCTURE (AS) and GRASP. Relativistic corrections of the wave functions are taken into account in the RCN/RCG calculation. The results agree well with the available experimental and theoretical data. The accuracy of the three codes is analysed.

Spectral statistics of the acoustic stadium

NASA Astrophysics Data System (ADS)

Méndez-Sánchez, R. A.; Báez, G.; Leyvraz, F.; Seligman, T. H.

2014-01-01

We calculate the normal-mode frequencies and wave amplitudes of the two-dimensional acoustical stadium. We also obtain the statistical properties of the acoustical spectrum and show that they agree with the results given by random matrix theory. Some normal-mode wave amplitudes showing scarring are presented.

Trajectory And Heating Of A Hypervelocity Projectile

NASA Technical Reports Server (NTRS)

Tauber, Michael E.

1992-01-01

Technical paper presents derivation of approximate, closed-form equation for relationship between velocity of projectile and density of atmosphere. Results of calculations based on approximate equation agree well with results from numerical integrations of exact equations of motion. Comparisons of results presented in series of graphs.

NIMROD simulations of the IPA FRC experiment

NASA Astrophysics Data System (ADS)

Milroy, Richard

2015-11-01

The IPA experiment created a high temperature plasma by merging and compressing supersonic θ-pinch formed FRCs. The NIMROD code has been used to simulate this process. These calculations include the θ-pinch formation and acceleration of two FRC's using the dynamic formation methodology, and their translation to a central compression chamber where they merge and are magnetically compressed. Transport coefficients have been tuned so simulation results agree well with experimental observation. The inclusion of the Hall term is essential for the FRCs merge quickly, as observed experimentally through the excluded flux profiles. The inclusion of a significant anisotropic viscosity is required for the excluded flux profiles to agree well with the experiment. We plan to extend this validation work using the new ARPA-E funded Venti experiment at Helion Energy in Redmond WA. This will be a very well diagnosed experiment where two FRCs merge (like the IPA experiment) and are then compressed to near-fusion conditions. Preliminary calculations with parameters relevant to this experiment have been made, and some numerical issues identified.

Influence of the plasma environment on atomic structure using an ion-sphere model

DOE PAGES

Belkhiri, Madeny Jean; Fontes, Christopher John; Poirier, Michel

2015-09-03

Plasma environment effects on atomic structure are analyzed using various atomic structure codes. To monitor the effect of high free-electron density or low temperatures, Fermi-Dirac and Maxwell-Boltzmann statistics are compared. After a discussion of the implementation of the Fermi-Dirac approach within the ion-sphere model, several applications are considered. In order to check the consistency of the modifications brought here to extant codes, calculations have been performed using the Los Alamos Cowan Atomic Structure (cats) code in its Hartree-Fock or Hartree-Fock-Slater form and the parametric potential Flexible Atomic Code (fac). The ground-state energy shifts due to the plasma effects for themore » six most ionized aluminum ions have been calculated using the fac and cats codes and fairly agree. For the intercombination resonance line in Fe 22+, the plasma effect within the uniform electron gas model results in a positive shift that agrees with the MCDF value of B. Saha et al.« less

Influence of the plasma environment on atomic structure using an ion-sphere model

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

Belkhiri, Madeny Jean; Fontes, Christopher John; Poirier, Michel

Plasma environment effects on atomic structure are analyzed using various atomic structure codes. To monitor the effect of high free-electron density or low temperatures, Fermi-Dirac and Maxwell-Boltzmann statistics are compared. After a discussion of the implementation of the Fermi-Dirac approach within the ion-sphere model, several applications are considered. In order to check the consistency of the modifications brought here to extant codes, calculations have been performed using the Los Alamos Cowan Atomic Structure (cats) code in its Hartree-Fock or Hartree-Fock-Slater form and the parametric potential Flexible Atomic Code (fac). The ground-state energy shifts due to the plasma effects for themore » six most ionized aluminum ions have been calculated using the fac and cats codes and fairly agree. For the intercombination resonance line in Fe 22+, the plasma effect within the uniform electron gas model results in a positive shift that agrees with the MCDF value of B. Saha et al.« less

Implementation of a vibrationally linked chemical reaction model for DSMC

NASA Technical Reports Server (NTRS)

Carlson, A. B.; Bird, Graeme A.

1994-01-01

A new procedure closely linking dissociation and exchange reactions in air to the vibrational levels of the diatomic molecules has been implemented in both one- and two-dimensional versions of Direct Simulation Monte Carlo (DSMC) programs. The previous modeling of chemical reactions with DSMC was based on the continuum reaction rates for the various possible reactions. The new method is more closely related to the actual physics of dissociation and is more appropriate to the particle nature of DSMC. Two cases are presented: the relaxation to equilibrium of undissociated air initially at 10,000 K, and the axisymmetric calculation of shuttle forebody heating during reentry at 92.35 km and 7500 m/s. Although reaction rates are not used in determining the dissociations or exchange reactions, the new method produces rates which agree astonishingly well with the published rates derived from experiment. The results for gas properties and surface properties also agree well with the results produced by earlier DSMC models, equilibrium air calculations, and experiment.

Applying GRADE-CERQual to qualitative evidence synthesis findings-paper 2: how to make an overall CERQual assessment of confidence and create a Summary of Qualitative Findings table.

PubMed

Lewin, Simon; Bohren, Meghan; Rashidian, Arash; Munthe-Kaas, Heather; Glenton, Claire; Colvin, Christopher J; Garside, Ruth; Noyes, Jane; Booth, Andrew; Tunçalp, Özge; Wainwright, Megan; Flottorp, Signe; Tucker, Joseph D; Carlsen, Benedicte

2018-01-25

The GRADE-CERQual (Confidence in Evidence from Reviews of Qualitative research) approach has been developed by the GRADE (Grading of Recommendations Assessment, Development and Evaluation) Working Group. The approach has been developed to support the use of findings from qualitative evidence syntheses in decision making, including guideline development and policy formulation. CERQual includes four components for assessing how much confidence to place in findings from reviews of qualitative research (also referred to as qualitative evidence syntheses): (1) methodological limitations, (2) coherence, (3) adequacy of data and (4) relevance. This paper is part of a series providing guidance on how to apply CERQual and focuses on making an overall assessment of confidence in a review finding and creating a CERQual Evidence Profile and a CERQual Summary of Qualitative Findings table. We developed this guidance by examining the methods used by other GRADE approaches, gathering feedback from relevant research communities and developing consensus through project group meetings. We then piloted the guidance on several qualitative evidence syntheses before agreeing on the approach. Confidence in the evidence is an assessment of the extent to which a review finding is a reasonable representation of the phenomenon of interest. Creating a summary of each review finding and deciding whether or not CERQual should be used are important steps prior to assessing confidence. Confidence should be assessed for each review finding individually, based on the judgements made for each of the four CERQual components. Four levels are used to describe the overall assessment of confidence: high, moderate, low or very low. The overall CERQual assessment for each review finding should be explained in a CERQual Evidence Profile and Summary of Qualitative Findings table. Structuring and summarising review findings, assessing confidence in those findings using CERQual and creating a CERQual Evidence Profile and Summary of Qualitative Findings table should be essential components of undertaking qualitative evidence syntheses. This paper describes the end point of a CERQual assessment and should be read in conjunction with the other papers in the series that provide information on assessing individual CERQual components.

Dose equivalent rate constants and barrier transmission data for nuclear medicine facility dose calculations and shielding design.

PubMed

Kusano, Maggie; Caldwell, Curtis B

2014-07-01

A primary goal of nuclear medicine facility design is to keep public and worker radiation doses As Low As Reasonably Achievable (ALARA). To estimate dose and shielding requirements, one needs to know both the dose equivalent rate constants for soft tissue and barrier transmission factors (TFs) for all radionuclides of interest. Dose equivalent rate constants are most commonly calculated using published air kerma or exposure rate constants, while transmission factors are most commonly calculated using published tenth-value layers (TVLs). Values can be calculated more accurately using the radionuclide's photon emission spectrum and the physical properties of lead, concrete, and/or tissue at these energies. These calculations may be non-trivial due to the polyenergetic nature of the radionuclides used in nuclear medicine. In this paper, the effects of dose equivalent rate constant and transmission factor on nuclear medicine dose and shielding calculations are investigated, and new values based on up-to-date nuclear data and thresholds specific to nuclear medicine are proposed. To facilitate practical use, transmission curves were fitted to the three-parameter Archer equation. Finally, the results of this work were applied to the design of a sample nuclear medicine facility and compared to doses calculated using common methods to investigate the effects of these values on dose estimates and shielding decisions. Dose equivalent rate constants generally agreed well with those derived from the literature with the exception of those from NCRP 124. Depending on the situation, Archer fit TFs could be significantly more accurate than TVL-based TFs. These results were reflected in the sample shielding problem, with unshielded dose estimates agreeing well, with the exception of those based on NCRP 124, and Archer fit TFs providing a more accurate alternative to TVL TFs and a simpler alternative to full spectral-based calculations. The data provided by this paper should assist in improving the accuracy and tractability of dose and shielding calculations for nuclear medicine facility design.

A model for the Space Shuttle Main Engine High Pressure Oxidizer Turbopump shaft seal system

NASA Technical Reports Server (NTRS)

Paxson, Daniel E.

1990-01-01

A model of the High Pressure Oxidizer Turbopump (HPOTP) shaft seal system on the Space Shuttle Main Engine (SSME) is described. The model predicts the fluid properties and flow rates throughout this system for a number of conditions simulating failed seals. The results agree well with qualitative expectations and redline values but cannot be verified with actual data due to the lack thereof. The results indicate that each failure mode results in a unique distribution of properties throughout the seal system and can therefore be individually identified given the proper instrumentation. Furthermore, the detection process can be built on the principle of qualitative reasoning without the use of exact fluid property values. A simplified implementation of the model which does not include the slinger/labyrinth seal combination has been developed and will be useful for inclusion in a real-time diagnostic system.

Expert interpretation of bitemark injuries--a contemporary qualitative study.

PubMed

Page, Mark; Taylor, Jane; Blenkin, Matt

2013-05-01

This study attempts to characterize the nature of disagreement among odontologists in determining the fundamental properties of suspected bitemark injuries. Fifteen odontologists were asked to freely comment on six images of supposed bitemarks. Qualitative analysis using a grounded theory approach revealed that practitioner agreement was at best fair, with wide-ranging opinions on the origin, circumstance, and characteristics of the wound given for all six images. More experienced practitioners (>10 years) tended to agree with each other less than those who had 10 years or less experience in forensic odontology. The differences in opinions can be at least partly accounted for by the inconsistent nature of approaches used by different practitioners in assessing bitemark evidence. The results of this study indicate that more definitive guidelines as to the assessment of bitemarks as patterned injuries should be developed to ensure the highest possible level of practitioner agreement. © 2013 American Academy of Forensic Sciences.

Living with thalidomide: health status and quality of life at 40 years.

PubMed

Bent, N; Tennant, A; Neumann, V; Chamberlain, M A

2007-06-01

Thalidomide was first synthesized in 1953 and was subsequently marketed as a mild hypnotic and sedative in more than 20 countries. By 2001 it was estimated that there were 5,000 survivors from the 10,000 - 12,000 babies who were, as a result, born with severe abnormalities. For these survivors, recent concerns have emerged about their physical state, in particular their levels of pain and their ability to maintain independence. It was therefore wished to ascertain health status and current concerns amongst a sample of survivors living in the UK. A combination of qualitative and quantitative methodologies was employed. Qualitative interviews were undertaken with a sample drawn from the population affected by thalidomide known to the Thalidomide Trust. Selection of participants was based upon a theoretical sample frame. Postal questionnaires to examine health status and various psychosocial aspects concerned with living with the consequences of thalidomide were sent subsequently to these same participants and to a random sample of those not originally drawn for the qualitative interviews. For the qualitative interviews, 28 agreed to take part; two refused and the remainder did not respond. Those agreeing to interview were representative of the original compensation bands (Chi-Square = 3.929; p = 0.416). Several themes emerged from these interviews, including the effects on work and career; coping in terms of attitude to life, self-image, confidence, self-esteem, stress and emotion; relationships, independent living issues and emergent problems such as pain, quality of life, and anxiety about the future. A postal questionnaire was then sent to those who had agreed to interview (28), plus a random sample of the remaining group who were not initially chosen for the qualitative interviews. In total 82 people were sent the questionnaire, of whom 41 (50%) responded. Two-thirds of responders were female. Seven out of ten lived with a partner, and over half (56%) had children. Almost half (46%) were in work, but 32% reported they were permanently unable to work because of disability. Current levels of impairment were found to be similar across groups defined by the original compensation band. In contrast, the activity limitation measures showed a steep gradient across bands but only 37% considered themselves disabled. Nevertheless, despite the restriction in activities for some, levels of participation were similar across bands; likewise simple summary items on health status and quality of life were similar and 70% reported their quality of life (QoL) was good or better than good. Yet nine in ten believed that their body was less flexible than in the past. Almost as many reported they were less able to carry things. It turns out that when compensation bands were grouped (1 - 3, 4 - 5) to highlight those most severely affected according to the original assessment, then those in the higher band grouping reported significantly more musculoskeletal problems, high levels of fatigue and increasing dependency and feelings of vulnerability. It is clear that the original ranking of disability severity, as expressed through the compensation, bands (allocated in early childhood in most cases), is consistent with current ranking of limitations in activity and participation. Nevertheless, despite high levels of disability amongst some survivors, lifelong adjustments to the original impairments have resulted in more than two thirds reporting at least a good quality of life. However, survivors expressed increasing concern about emerging musculoskeletal and other problems which may compromise hard-won independence.

A preliminary evaluation of the relationship between bioconcentration and hydrophobicity for surfactants

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

Tolls, J.; Sijm, D.T.H.M.

1995-10-01

A statistical analysis was done of the relationship between hydrophobicity and bioconcentration parameters (uptake and elimination rate constants and bioconcentration factor) predicted by the diffusive mass-transfer (DMT) concept of bioconcentration developed previously. The authors employed polychlorinated biphenyls and benzenes (PCB/zs) as model compounds and the octanol/water partition coefficient as hydrophobicity parameter. They conclude that the model is consistent with the data. Subsequently, they applied the DMT concept to a set of preliminary bioconcentration data for surfactants using the critical micelle concentration (CMC) as hydrophobicity parameter. The obtained relationships qualitatively agree with the DMT concept, indicating that hydrophobicity is of greatmore » influence on surfactant bioconcentration. Finally, they investigated the hydrophobicity-bioconcentration relationships of surfactants and PCB/zs using aqueous solubility as common hydrophobicity parameter and found the relationships between the bioconcentration parameters and hydrophobicity to agree with the DMT concept. These findings are based on total radiolabel data. Therefore, they need to be confirmed using compound-specific surfactant bioconcentration data.« less

A Brief Intervention Facilitates Discussions About Discipline in Pediatric Primary Care.

PubMed

Scholer, Seth J; Hudnut-Beumler, Julia; Mukherjee, Anamika; Dietrich, Mary S

2015-07-01

Participants were consecutive English or Spanish speaking parents of 1- to 5-year-old children presenting for a well-child visit. Parents viewed a 5- to 10-minute intervention that teaches appropriate discipline strategies. The participation rate was 99% (129/130). Thirty-six percent (46/129) reported they had a discussion about discipline with their pediatrician. Of the parents who had a discussion, 93% (43/46) agreed or strongly agreed that the intervention program helped with a discussion about discipline. One hundred percent (19/19) of Hispanic parents reported that the program was helpful compared with 86% (12/14) of Black parents and 91% (10/11) of White parents. Parents' qualitative responses revealed that the intervention helped by facilitating communication with their physician and/or by providing information. Brief interventions, integrated into the primary care visit can help parents have discussions about discipline with their physician. The results have implications for improving pediatric primary care services, violence prevention, and child abuse prevention. © The Author(s) 2015.

Preparation for an online asynchronous university doctoral course. Lessons learned.

PubMed

Milstead, J A; Nelson, R

1998-01-01

This article addresses the development of the initial course in the first completely online doctoral program in nursing. Synchronous and asynchronous methods of distance education were assessed. Planning focused at the university, school, and course levels. University planning involved the technical infrastructure, registration, student services, and library services. School planning examined administrative commitment and faculty commitment and willingness. Course planning focused on marketing, precourse information, time frame, modular design, planned interaction, and professor availability and support. Implementation issues centered on getting students connected, learning the software, changing instructional methods, and managing chats. Traditional methods of evaluating student learning and course evaluation were supplemented with the development of qualitative and quantitative tools to gather data for making administrative decisions. The Dean and faculty agreed that the internet was an effective method of delivering content in the initial Health Policy course. The Dean and faculty agreed to continue the PhD program online for one cohort and continue to evaluate student progress and faculty and student satisfaction.

Direct and ultrasonic measurements of macroscopic piezoelectricity in sintered hydroxyapatite

NASA Astrophysics Data System (ADS)

Tofail, S. A. M.; Haverty, D.; Cox, F.; Erhart, J.; Hána, P.; Ryzhenko, V.

2009-03-01

Macroscopic piezoelectricity in hydroxyapatite (HA) ceramic was measured by a direct quasistatic method and an ultrasonic interference technique. The effective symmetry of polycrystalline aggregate was established and a detailed theoretical analysis was carried out to determine by these two methods the shear piezoelectric coefficient, d14, of HA. Piezoelectric nature of HA was proved qualitatively although a specific quantitative value for the d14 coefficient could not be established. Ultrasound method was also employed to anisotropic elastic constants, which agreed well with those measured from the first principles.

Equilibrium Phase Behavior of a Continuous-Space Microphase Former.

PubMed

Zhuang, Yuan; Zhang, Kai; Charbonneau, Patrick

2016-03-04

Periodic microphases universally emerge in systems for which short-range interparticle attraction is frustrated by long-range repulsion. The morphological richness of these phases makes them desirable material targets, but our relatively coarse understanding of even simple models hinders controlling their assembly. We report here the solution of the equilibrium phase behavior of a microscopic microphase former through specialized Monte Carlo simulations. The results for cluster crystal, cylindrical, double gyroid, and lamellar ordering qualitatively agree with a Landau-type free energy description and reveal the nontrivial interplay between cluster, gel, and microphase formation.

VARTM Process Modeling of Aerospace Composite Structures

NASA Technical Reports Server (NTRS)

Song, Xiao-Lan; Grimsley, Brian W.; Hubert, Pascal; Cano, Roberto J.; Loos, Alfred C.

2003-01-01

A three-dimensional model was developed to simulate the VARTM composite manufacturing process. The model considers the two important mechanisms that occur during the process: resin flow, and compaction and relaxation of the preform. The model was used to simulate infiltration of a carbon preform with an epoxy resin by the VARTM process. The model predicted flow patterns and preform thickness changes agreed qualitatively with the measured values. However, the predicted total infiltration times were much longer than measured most likely due to the inaccurate preform permeability values used in the simulation.

Automated choroidal neovascularization detection algorithm for optical coherence tomography angiography.

PubMed

Liu, Li; Gao, Simon S; Bailey, Steven T; Huang, David; Li, Dengwang; Jia, Yali

2015-09-01

Optical coherence tomography angiography has recently been used to visualize choroidal neovascularization (CNV) in participants with age-related macular degeneration. Identification and quantification of CNV area is important clinically for disease assessment. An automated algorithm for CNV area detection is presented in this article. It relies on denoising and a saliency detection model to overcome issues such as projection artifacts and the heterogeneity of CNV. Qualitative and quantitative evaluations were performed on scans of 7 participants. Results from the algorithm agreed well with manual delineation of CNV area.

[The efficacy of care as perceived by adolescents presenting anxiety-based school refusal].

PubMed

Sibeoni, Jordan; Orri, Massimiliano; Campredon, Sophie; Revah-Levy, Anne

School refusal is a complex disorder which is sometimes difficult to treat and which has potentially significant consequences on the child's schooling and mental health. A qualitative study was carried out in 2014-2015 on the feelings of adolescents and their parents with regard to the efficacy of care. The results show that, while adolescents and parents do not share the same representation of the care objectives, they agree on the therapeutic levers identified as been effective: time and relationships. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

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.

Comparison of Hansen--Roach and ENDF/B-IV cross sections for $sup 233$U criticality calculations

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

McNeany, S. R.; Jenkins, J. D.

A comparison is made between criticality calculations performed using ENDF/B-IV cross sections and the 16-group Hansen-- Roach library at ORNL. The area investigated is homogeneous systems of highly enriched $sup 233$U in simple geometries. Calculations are compared with experimental data for a wide range of H/$sup 233$U ratios. Results show that calculations of k/sub eff/ made with the Hansen--Roach cross sections agree within 1.5 percent for the experiments considered. Results using ENDF/B-IV cross sections were in good agreement for well-thermalized systems, but discrepancies up to 7 percent in k/sub eff/ were observed in fast and epithermal systems. (auth)

[Raman, FTIR spectra and normal mode analysis of acetanilide].

PubMed

Liang, Hui-Qin; Tao, Ya-Ping; Han, Li-Gang; Han, Yun-Xia; Mo, Yu-Jun

2012-10-01

The Raman and FTIR spectra of acetanilide (ACN) were measured experimentally in the regions of 3 500-50 and 3 500-600 cm(-1) respectively. The equilibrium geometry and vibration frequencies of ACN were calculated based on density functional theory (DFT) method (B3LYP/6-311G(d, p)). The results showed that the theoretical calculation of molecular structure parameters are in good agreement with previous report and better than the ones calculated based on 6-31G(d), and the calculated frequencies agree well with the experimental ones. Potential energy distribution of each frequency was worked out by normal mode analysis, and based on this, a detailed and accurate vibration frequency assignment of ACN was obtained.

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Estimating neutron dose equivalent rates from heavy ion reactions around 10 MeV amu(-1) using the PHITS code.

PubMed

Iwamoto, Yosuke; Ronningen, R M; Niita, Koji

2010-04-01

It has been sometimes necessary for personnel to work in areas where low-energy heavy ions interact with targets or with beam transport equipment and thereby produce significant levels of radiation. Methods to predict doses and to assist shielding design are desirable. The Particle and Heavy Ion Transport code System (PHITS) has been typically used to predict radiation levels around high-energy (above 100 MeV amu(-1)) heavy ion accelerator facilities. However, predictions by PHITS of radiation levels around low-energy (around 10 MeV amu(-1)) heavy ion facilities to our knowledge have not yet been investigated. The influence of the "switching time" in PHITS calculations of low-energy heavy ion reactions, defined as the time when the JAERI Quantum Molecular Dynamics model (JQMD) calculation stops and the Generalized Evaporation Model (GEM) calculation begins, was studied using neutron energy spectra from 6.25 MeV amu(-1) and 10 MeV amu(-1) (12)C ions and 10 MeV amu(-1) (16)O ions incident on a copper target. Using a value of 100 fm c(-1) for the switching time, calculated neutron energy spectra obtained agree well with the experimental data. PHITS was then used with the switching time of 100 fm c(-1) to simulate an experimental study by Ohnesorge et al. by calculating neutron dose equivalent rates produced by 3 MeV amu(-1) to 16 MeV amu(-1) (12)C, (14)N, (16)O, and (20)Ne beams incident on iron, nickel and copper targets. The calculated neutron dose equivalent rates agree very well with the data and follow a general pattern which appears to be insensitive to the heavy ion species but is sensitive to the target material.

Calculation of the twilight visibility function of near-sun objects

NASA Technical Reports Server (NTRS)

Kastner, S. O.

1976-01-01

The visibility function, defined here as the magnitude difference between the excess brightness of a given object and that of the background sky, of near-sun objects during twilight is obtained from a general calculation which considers the twilight sky background, atmospheric extinction, and night glow. Visibility curves are computed for a number of cases in which observations have been recorded, particularly that of comet Kohoutek. For this object, the computed visibility maxima agree well in time with the reported times of observation.

Photoelectron spectroscopy of nitromethane anion clusters

NASA Astrophysics Data System (ADS)

Pruitt, Carrie Jo M.; Albury, Rachael M.; Goebbert, Daniel J.

2016-08-01

Nitromethane anion and nitromethane dimer, trimer, and hydrated cluster anions were studied by photoelectron spectroscopy. Vertical detachment energies, estimated electron affinities, and solvation energies were obtained from the photoelectron spectra. Cluster structures were investigated using theoretical calculations. Predicted detachment energies agreed with experiment. Calculations show water binds to nitromethane anion through two hydrogen bonds. The dimer has a non-linear structure with a single ionic Csbnd H⋯O hydrogen bond. The trimer has two different solvent interactions, but both involve the weak Csbnd H⋯O hydrogen bond.

Recent Selected Papers of Northwestern Polytechnical University in Two Parts. Part I. 1979.

DTIC Science & Technology

1981-08-20

pressure coefficient is calculated by the exact Bernoulli equation. Two numerical examples are included, and the results agree fairly well with known... Bernoulli equation is applied to cal- culate the pressure coefficient: ft. 2 2, Lq32) In the above expression, all the derivatives are calculated by...0.14: R Olt(6) The real part on the unit circle in ecuation (2) is used. Making use of equations (5) and (6), both sides of equation (2) are expanded

Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2(-).

PubMed

Gendron, Frédéric; Pritchard, Benjamin; Bolvin, Hélène; Autschbach, Jochen

2015-12-14

The electron densities associated with the Ln 4f shell, and spin and orbital magnetizations ('magnetic moment densities'), are investigated for the Ln(COT)2(-) series. The densities are obtained from ab-initio calculations including spin-orbit coupling. For Ln = Ce, Pr the magnetizations are also derived from crystal field models and shown to agree with the ab-initio results. Analysis of magnetizations from ab-initio calculations may be useful in assisting research on single molecule magnets.

Experimental determination of the effective strong coupling constant

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

Alexandre Deur; Volker Burkert; Jian-Ping Chen

2007-07-01

We extract an effective strong coupling constant from low Q{sup 2} data on the Bjorken sum. Using sum rules, we establish its Q{sup 2}-behavior over the complete Q{sup 2}-range. The result is compared to effective coupling constants extracted from different processes and to calculations based on Schwinger-Dyson equations, hadron spectroscopy or lattice QCD. Although the connection between the experimentally extracted effective coupling constant and the calculations is not clear, the results agree surprisingly well.

Planar dielectric waveguides in rotation are optical fibers: comparison with the classical model.

PubMed

Peña García, Antonio; Pérez-Ocón, Francisco; Jiménez, José Ramón

2008-01-21

A novel and simpler method to calculate the main parameters in fiber optics is presented. This method is based in a planar dielectric waveguide in rotation and, as an example, it is applied to calculate the turning points and the inner caustic in an optical fiber with a parabolic refractive index. It is shown that the solution found using this method agrees with the standard (and more complex) method, whose solutions for these points are also summarized in this paper.

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

Wagner, Albert F., E-mail: wagner@anl.gov; Dawes, Richard; Continetti, Robert E.

The measured H(D)OCO survival fractions of the photoelectron-photofragment coincidence experiments by the Continetti group are qualitatively reproduced by tunneling calculations to H(D) + CO{sub 2} on several recent ab initio potential energy surfaces for the HOCO system. The tunneling calculations involve effective one-dimensional barriers based on steepest descent paths computed on each potential energy surface. The resulting tunneling probabilities are converted into H(D)OCO survival fractions using a model developed by the Continetti group in which every oscillation of the H(D)-OCO stretch provides an opportunity to tunnel. Four different potential energy surfaces are examined with the best qualitative agreement with experimentmore » occurring for the PIP-NN surface based on UCCSD(T)-F12a/AVTZ electronic structure calculations and also a partial surface constructed for this study based on CASPT2/AVDZ electronic structure calculations. These two surfaces differ in barrier height by 1.6 kcal/mol but when matched at the saddle point have an almost identical shape along their reaction paths. The PIP surface is a less accurate fit to a smaller ab initio data set than that used for PIP-NN and its computed survival fractions are somewhat inferior to PIP-NN. The LTSH potential energy surface is the oldest surface examined and is qualitatively incompatible with experiment. This surface also has a small discontinuity that is easily repaired. On each surface, four different approximate tunneling methods are compared but only the small curvature tunneling method and the improved semiclassical transition state method produce useful results on all four surfaces. The results of these two methods are generally comparable and in qualitative agreement with experiment on the PIP-NN and CASPT2 surfaces. The original semiclassical transition state theory method produces qualitatively incorrect tunneling probabilities on all surfaces except the PIP. The Eckart tunneling method uses the least amount of information about the reaction path and produces too high a tunneling probability on PIP-NN surface, leading to survival fractions that peak at half their measured values.« less

Evaluation of dual flow thrust vectored nozzles with exhaust stream impingement. MS Thesis Final Technical Report, Oct. 1990 - Jul. 1991

NASA Technical Reports Server (NTRS)

Carpenter, Thomas W.

1991-01-01

The main objective of this project was to predict the expansion wave/oblique shock wave structure in an under-expanded jet expanding from a convergent nozzle. The shock structure was predicted by combining the calculated curvature of the free pressure boundary with principles and governing equations relating to oblique shock wave and expansion wave interaction. The procedure was then continued until the shock pattern repeated itself. A mathematical model was then formulated and written in FORTRAN to calculate the oblique shock/expansion wave structure within the jet. In order to study shock waves in expanding jets, Schlieren photography, a form of flow visualization, was employed. Thirty-six Schlieren photographs of jets from both a straight and 15 degree nozzle were taken. An iterative procedure was developed to calculate the shock structure within the jet and predict the non-dimensional values of Prandtl primary wavelength (w/rn), distance to Mach Disc (Ld) and Mach Disc radius (rd). These values were then compared to measurements taken from Schlieren photographs and experimental results. The results agreed closely to measurements from Schlieren photographs and previously obtained data. This method provides excellent results for pressure ratios below that at which a Mach Disc first forms. Calculated values of non-dimensional distance to the Mach Disc (Ld) agreed closely to values measured from Schlieren photographs and published data. The calculated values of non-dimensional Mach Disc radius (rd), however, deviated from published data by as much as 25 percent at certain pressure ratios.

A single-source photon source model of a linear accelerator for Monte Carlo dose calculation

PubMed Central

Glatting, Gerhard; Wenz, Frederik; Fleckenstein, Jens

2017-01-01

Purpose To introduce a new method of deriving a virtual source model (VSM) of a linear accelerator photon beam from a phase space file (PSF) for Monte Carlo (MC) dose calculation. Materials and methods A PSF of a 6 MV photon beam was generated by simulating the interactions of primary electrons with the relevant geometries of a Synergy linear accelerator (Elekta AB, Stockholm, Sweden) and recording the particles that reach a plane 16 cm downstream the electron source. Probability distribution functions (PDFs) for particle positions and energies were derived from the analysis of the PSF. These PDFs were implemented in the VSM using inverse transform sampling. To model particle directions, the phase space plane was divided into a regular square grid. Each element of the grid corresponds to an area of 1 mm2 in the phase space plane. The average direction cosines, Pearson correlation coefficient (PCC) between photon energies and their direction cosines, as well as the PCC between the direction cosines were calculated for each grid element. Weighted polynomial surfaces were then fitted to these 2D data. The weights are used to correct for heteroscedasticity across the phase space bins. The directions of the particles created by the VSM were calculated from these fitted functions. The VSM was validated against the PSF by comparing the doses calculated by the two methods for different square field sizes. The comparisons were performed with profile and gamma analyses. Results The doses calculated with the PSF and VSM agree to within 3% /1 mm (>95% pixel pass rate) for the evaluated fields. Conclusion A new method of deriving a virtual photon source model of a linear accelerator from a PSF file for MC dose calculation was developed. Validation results show that the doses calculated with the VSM and the PSF agree to within 3% /1 mm. PMID:28886048

A single-source photon source model of a linear accelerator for Monte Carlo dose calculation.

PubMed

Nwankwo, Obioma; Glatting, Gerhard; Wenz, Frederik; Fleckenstein, Jens

2017-01-01

To introduce a new method of deriving a virtual source model (VSM) of a linear accelerator photon beam from a phase space file (PSF) for Monte Carlo (MC) dose calculation. A PSF of a 6 MV photon beam was generated by simulating the interactions of primary electrons with the relevant geometries of a Synergy linear accelerator (Elekta AB, Stockholm, Sweden) and recording the particles that reach a plane 16 cm downstream the electron source. Probability distribution functions (PDFs) for particle positions and energies were derived from the analysis of the PSF. These PDFs were implemented in the VSM using inverse transform sampling. To model particle directions, the phase space plane was divided into a regular square grid. Each element of the grid corresponds to an area of 1 mm2 in the phase space plane. The average direction cosines, Pearson correlation coefficient (PCC) between photon energies and their direction cosines, as well as the PCC between the direction cosines were calculated for each grid element. Weighted polynomial surfaces were then fitted to these 2D data. The weights are used to correct for heteroscedasticity across the phase space bins. The directions of the particles created by the VSM were calculated from these fitted functions. The VSM was validated against the PSF by comparing the doses calculated by the two methods for different square field sizes. The comparisons were performed with profile and gamma analyses. The doses calculated with the PSF and VSM agree to within 3% /1 mm (>95% pixel pass rate) for the evaluated fields. A new method of deriving a virtual photon source model of a linear accelerator from a PSF file for MC dose calculation was developed. Validation results show that the doses calculated with the VSM and the PSF agree to within 3% /1 mm.

NASCAP simulation of laboratory charging tests using multiple electron guns

NASA Technical Reports Server (NTRS)

Mandell, M. J.; Katz, I.; Parks, D. E.

1981-01-01

NASCAP calculations have been performed simulating exposure of a spacecraft-like model to multiple electron guns. The results agree well with experiment. It is found that magnetic field effects are fairly small, but substantial differential charging can result from electron gun placement. Conditions for surface flashover are readily achieved.

Probability of Detection (POD) as a statistical model for the validation of qualitative methods.

PubMed

Wehling, Paul; LaBudde, Robert A; Brunelle, Sharon L; Nelson, Maria T

2011-01-01

A statistical model is presented for use in validation of qualitative methods. This model, termed Probability of Detection (POD), harmonizes the statistical concepts and parameters between quantitative and qualitative method validation. POD characterizes method response with respect to concentration as a continuous variable. The POD model provides a tool for graphical representation of response curves for qualitative methods. In addition, the model allows comparisons between candidate and reference methods, and provides calculations of repeatability, reproducibility, and laboratory effects from collaborative study data. Single laboratory study and collaborative study examples are given.

Computer Series, 29: Bits and Pieces, 10.

ERIC Educational Resources Information Center

Moore, John W., Ed.

1982-01-01

Describes computer programs (available from authors) including molecular input to computer, programs for quantum chemistry, library orientation to technical literature, plotting potentiometric titration data, simulating oscilloscope curves, organic qualitative analysis with dynamic graphics, extended Huckel calculations, and calculator programs…

HIV, violence and women: unmet mental health care needs.

PubMed

Zunner, Brian; Dworkin, Shari L; Neylan, Thomas C; Bukusi, Elizabeth A; Oyaro, Patrick; Cohen, Craig R; Abwok, Matilda; Meffert, Susan M

2015-03-15

HIV-infected (HIV+) women have high rates of Gender Based Violence (GBV). Studies of GBV find that approximately 50-90% of survivors develop mood and anxiety disorders. Given that women in sub-Saharan African constitute the largest population of HIV+ individuals in the world and the region׳s high GBV prevalence, mental health research with HIV+ women affected by GBV (HIV+GBV+) in this region is urgently needed. Qualitative methods were used to evaluate the mental health care needs of HIV+GBV+ female patients at an HIV clinic in the Kisumu County, Kenya. Thirty in-depth interviews and four focus groups were conducted with patients, healthcare providers and community leaders. Interviews were transcribed, translated and analyzed using qualitative data software. Respondents stated that physical, sexual and emotional violence against HIV+ women was widely prevalent and perpetrated primarily by untested husbands accusing a wife of marital infidelity following her positive HIV test result. Mental health problems among HIV+GBV+ women included depressive, anxiety, traumatic stress symptoms and suicidal thoughts. Participants opined that emotional distress from GBV not only caused HIV treatment default, but also led to poor HIV health even if adherent. Respondents agreed that mental health treatment was needed for HIV+GBV+ women; most agreed that the best treatment modality was individual counseling delivered weekly at the HIV clinic. Emotional distress may be higher and/or more varied among HIV+GBV+ women who are not engaged in HIV care. Mental health care is needed and desired by HIV+GBV+ women in Kisumu County, Kenya. Copyright © 2014 Elsevier B.V. All rights reserved.

Endoscopic non-technical skills team training: the next step in quality assurance of endoscopy training.

PubMed

Matharoo, Manmeet; Haycock, Adam; Sevdalis, Nick; Thomas-Gibson, Siwan

2014-12-14

To investigate whether novel, non-technical skills training for Bowel Cancer Screening (BCS) endoscopy teams enhanced patient safety knowledge and attitudes. A novel endoscopy team training intervention for BCS teams was developed and evaluated as a pre-post intervention study. Four multi-disciplinary BCS teams constituting BCS endoscopist(s), specialist screening practitioners, endoscopy nurses and administrative staff (A) from English BCS training centres participated. No patients were involved in this study. Expert multidisciplinary faculty delivered a single day's training utilising real clinical examples. Pre and post-course evaluation comprised participants' patient safety awareness, attitudes, and knowledge. Global course evaluations were also collected. Twenty-three participants attended and their patient safety knowledge improved significantly from 43%-55% (P ≤ 0.001) following the training intervention. 12/41 (29%) of the safety attitudes items significantly improved in the areas of perceived patient safety knowledge and awareness. The remaining safety attitude items: perceived influence on patient safety, attitudes towards error management, error management actions and personal views following an error were unchanged following training. Both qualitative and quantitative global course evaluations were positive: 21/23 (91%) participants strongly agreed/agreed that they were satisfied with the course. Qualitative evaluation included mandating such training for endoscopy teams outside BCS and incorporating team training within wider endoscopy training. Limitations of the study include no measure of increased patient safety in clinical practice following training. A novel comprehensive training package addressing patient safety, non-technical skills and adverse event analysis was successful in improving multi-disciplinary teams' knowledge and safety attitudes.

Endoscopic non-technical skills team training: The next step in quality assurance of endoscopy training

PubMed Central

Matharoo, Manmeet; Haycock, Adam; Sevdalis, Nick; Thomas-Gibson, Siwan

2014-01-01

AIM: To investigate whether novel, non-technical skills training for Bowel Cancer Screening (BCS) endoscopy teams enhanced patient safety knowledge and attitudes. METHODS: A novel endoscopy team training intervention for BCS teams was developed and evaluated as a pre-post intervention study. Four multi-disciplinary BCS teams constituting BCS endoscopist(s), specialist screening practitioners, endoscopy nurses and administrative staff (A) from English BCS training centres participated. No patients were involved in this study. Expert multidisciplinary faculty delivered a single day’s training utilising real clinical examples. Pre and post-course evaluation comprised participants’ patient safety awareness, attitudes, and knowledge. Global course evaluations were also collected. RESULTS: Twenty-three participants attended and their patient safety knowledge improved significantly from 43%-55% (P ≤ 0.001) following the training intervention. 12/41 (29%) of the safety attitudes items significantly improved in the areas of perceived patient safety knowledge and awareness. The remaining safety attitude items: perceived influence on patient safety, attitudes towards error management, error management actions and personal views following an error were unchanged following training. Both qualitative and quantitative global course evaluations were positive: 21/23 (91%) participants strongly agreed/agreed that they were satisfied with the course. Qualitative evaluation included mandating such training for endoscopy teams outside BCS and incorporating team training within wider endoscopy training. Limitations of the study include no measure of increased patient safety in clinical practice following training. CONCLUSION: A novel comprehensive training package addressing patient safety, non-technical skills and adverse event analysis was successful in improving multi-disciplinary teams’ knowledge and safety attitudes. PMID:25516665

‘Best interests’ in paediatric intensive care: an empirical ethics study

PubMed Central

Gooberman-Hill, Rachael; Deans, Zuzana; Fraser, James; Huxtable, Richard

2017-01-01

Objective In English paediatric practice, English law requires that parents and clinicians agree the ‘best interests’ of children and, if this is not possible, that the courts decide. Court intervention is rare and the concept of best interests is ambiguous. We report qualitative research exploring how the best interests standard operates in practice, particularly with decisions related to planned non-treatment. We discuss results in the light of accounts of best interests in the medical ethics literature. Design We conducted 39 qualitative interviews, exploring decision making in the paediatric intensive care unit, with doctors, nurses, clinical ethics committee members and parents whose children had a range of health outcomes. Interviews were audio-recorded and analysed thematically. Results Parents and clinicians indicated differences in their approaches to deciding the child’s best interests. These were reconciled when parents responded positively to clinicians’ efforts to help parents agree with the clinicians’ view of the child’s best interests. Notably, protracted disagreements about a child’s best interests in non-treatment decisions were resolved when parents’ views were affected by witnessing their child’s physical deterioration. Negotiation was the norm and clinicians believed avoiding the courts was desirable. Conclusions Sensitivity to the long-term interests of parents of children with life-limiting conditions is defensible but must be exercised proportionately. Current approaches emphasise negotiation but offer few alternatives when decisions are at an impasse. In such situations, the instrumental role played by a child’s deterioration and avoidance of the courts risks giving insufficient weight to the child’s interests. New approaches to decision making are needed. PMID:28408466

New 2D diffraction model and its applications to terahertz parallel-plate waveguide power splitters

PubMed Central

Zhang, Fan; Song, Kaijun; Fan, Yong

2017-01-01

A two-dimensional (2D) diffraction model for the calculation of the diffraction field in 2D space and its applications to terahertz parallel-plate waveguide power splitters are proposed in this paper. Compared with the Huygens-Fresnel principle in three-dimensional (3D) space, the proposed model provides an approximate analytical expression to calculate the diffraction field in 2D space. The diffraction filed is regarded as the superposition integral in 2D space. The calculated results obtained from the proposed diffraction model agree well with the ones by software HFSS based on the element method (FEM). Based on the proposed 2D diffraction model, two parallel-plate waveguide power splitters are presented. The splitters consist of a transmitting horn antenna, reflectors, and a receiving antenna array. The reflector is cylindrical parabolic with superimposed surface relief to efficiently couple the transmitted wave into the receiving antenna array. The reflector is applied as computer-generated holograms to match the transformed field to the receiving antenna aperture field. The power splitters were optimized by a modified real-coded genetic algorithm. The computed results of the splitters agreed well with the ones obtained by software HFSS verify the novel design method for power splitter, which shows good applied prospects of the proposed 2D diffraction model. PMID:28181514

The need for academic electronic health record systems in nurse education.

PubMed

Chung, Joohyun; Cho, Insook

2017-07-01

The nursing profession has been slow to incorporate information technology into formal nurse education and practice. The aim of this study was to identify the use of academic electronic health record systems in nurse education and to determine student and faculty perceptions of academic electronic health record systems in nurse education. A quantitative research design with supportive qualitative research was used to gather information on nursing students' perceptions and nursing faculty's perceptions of academic electronic health record systems in nurse education. Eighty-three participants (21 nursing faculty and 62 students), from 5 nursing schools, participated in the study. A purposive sample of 9 nursing faculty was recruited from one university in the Midwestern United States to provide qualitative data for the study. The researcher-designed surveys (completed by faculty and students) were used for quantitative data collection. Qualitative data was taken from interviews, which were transcribed verbatim for analysis. Students and faculty agreed that academic electronic health record systems could be useful for teaching students to think critically about nursing documentation. Quantitative and qualitative findings revealed that academic electronic health record systems regarding nursing documentation could help prepare students for the future of health information technology. Meaningful adoption of academic electronic health record systems will help in building the undergraduate nursing students' competence in nursing documentation with electronic health record systems. Copyright © 2017. Published by Elsevier Ltd.

Benchmarking an unstructured grid sediment model in an energetic estuary

DOE PAGES

Lopez, Jesse E.; Baptista, António M.

2016-12-14

A sediment model coupled to the hydrodynamic model SELFE is validated against a benchmark combining a set of idealized tests and an application to a field-data rich energetic estuary. After sensitivity studies, model results for the idealized tests largely agree with previously reported results from other models in addition to analytical, semi-analytical, or laboratory results. Results of suspended sediment in an open channel test with fixed bottom are sensitive to turbulence closure and treatment for hydrodynamic bottom boundary. Results for the migration of a trench are very sensitive to critical stress and erosion rate, but largely insensitive to turbulence closure.more » The model is able to qualitatively represent sediment dynamics associated with estuarine turbidity maxima in an idealized estuary. Applied to the Columbia River estuary, the model qualitatively captures sediment dynamics observed by fixed stations and shipborne profiles. Representation of the vertical structure of suspended sediment degrades when stratification is underpredicted. Across all tests, skill metrics of suspended sediments lag those of hydrodynamics even when qualitatively representing dynamics. The benchmark is fully documented in an openly available repository to encourage unambiguous comparisons against other models.« less

Corrections of the finite relativistic contributions to the synodic month period Earth-Moon range oscillations: Agreement between the geocentric and the solar-system barycentric inertial-frame calculations

NASA Astrophysics Data System (ADS)

Nordtvedt, Ken

1993-04-01

We have corrected our calculation of the finite general relativistic contribution to the synodic month period Earth-Moon range oscillation by including previously overlooked terms in the Moon's post-Newtonian equation of motion: the corrected result x(t)~=(3gSr2/c2) cos(ω-Ω)t agrees with the Shahid-Saless calculation which was performed in the geocentric frame. It is also pointed out that at the level of a few millimeters synodic month period amplitude, the Moon's orbit is polarized by the solar radiation pressure force on the Moon.

The Physical Effects of Detonation in a Closed Cylindrical Chamber

NASA Technical Reports Server (NTRS)

Draper, C S

1935-01-01

Detonation in the internal-combustion engine is studied as a physical process. It is shown that detonation is accompanied by pressure waves within the cylinder charge. Sound theory is applied to the calculation of resonant pressure-wave frequencies. Apparatus is described for direct measurement of pressure-wave frequencies. Frequencies determined from two engines of different cylinder sizes are shown to agree with the values calculated from sound theory. An outline of the theoretically possible modes of vibration in a right circular cylinder with flat ends is included. An appendix by John P. Elting gives a method of calculating pressure in the sound wave following detonation.

Calculation of the acid-base equilibrium constants at the alumina/electrolyte interface from the ph dependence of the adsorption of singly charged ions (Na+, Cl-)

NASA Astrophysics Data System (ADS)

Gololobova, E. G.; Gorichev, I. G.; Lainer, Yu. A.; Skvortsova, I. V.

2011-05-01

A procedure was proposed for the calculation of the acid-base equilibrium constants at an alumina/electrolyte interface from experimental data on the adsorption of singly charged ions (Na+, Cl-) at various pH values. The calculated constants (p K {1/0}= 4.1, p K {2/0}= 11.9, p K {3/0}= 8.3, and p K {4/0}= 7.7) are shown to agree with the values obtained from an experimental pH dependence of the electrokinetic potential and the results of potentiometric titration of Al2O3 suspensions.

Energy Level Alignment at the Interface between Linear-Structured Benzenediamine Molecules and Au(111) Surface

NASA Astrophysics Data System (ADS)

Li, Guo; Rangel, Tonatiuh; Liu, Zhenfei; Cooper, Valentino; Neaton, Jeffrey

Using density functional theory with model self-energy corrections, we calculate the adsorption energetics and geometry, and the energy level alignment of benzenediamine (BDA) molecules adsorbed on Au(111) surfaces. Our calculations show that linear structures of BDA, stabilized via hydrogen bonds between amine groups, are energetically more favorable than monomeric phases. Moreover, our self-energy-corrected calculations of energy level alignment show that the highest occupied molecular orbital energy of the BDA linear structure is deeper relative to the Fermi level relative to the isolated monomer and agrees well with the values measured with photoemission spectroscopy. This work supported by DOE.

Electrostrictive Mechanism of Nanostructure Formation at Solid Surfaces Irradiated by Femtosecond Laser Pulses.

PubMed

Pavlyniuk, Oleg R; Datsyuk, Vitaly V

2016-12-01

The significance of the mechanical pressure of light in creation of laser-induced periodic surface structures (LIPSSs) is investigated. Distributions of the electrically induced normal pressure and tangential stress at the illuminated solid surface, as well as the field of volume electrostrictive forces, are calculated taking into account surface plasmon polariton (SPP) excitation. Based on these calculations, we predict surface destruction and structure formation due to inelastic deformations during single femtosecond pulses. The calculated fields of the electromagnetic forces are found to agree well with the experimental ripple structures. We thus conclude that the electrostrictive forces can explain the origin of the periodic ripple structures.

Measurement and Numerical Calculation of Force on a Particle in a Strong Acoustic Field Required for Levitation

NASA Astrophysics Data System (ADS)

Kozuka, Teruyuki; Yasui, Kyuichi; Tuziuti, Toru; Towata, Atsuya; Lee, Judy; Iida, Yasuo

2009-07-01

Using a standing-wave field generated between a sound source and a reflector, it is possible to trap small objects at nodes of the sound pressure distribution in air. In this study, a sound field generated under a flat or concave reflector was studied by both experimental measurement and numerical calculation. The calculated result agrees well with the experimental data. The maximum force generated between a sound source of 25.0 mm diameter and a concave reflector is 0.8 mN in the experiment. A steel ball of 2.0 mm in diameter was levitated in the sound field in air.

Client-therapist agreement in the termination process and its association with therapeutic relationship.

PubMed

Olivera, Julieta; Challú, Laura; Gómez Penedo, Juan Martín; Roussos, Andrés

2017-03-01

There is no consensus among different therapeutic approaches on the process of termination when therapy does not have a prefixed duration. Moreover, both clinicians and researchers are still exploring decision making in the termination of treatment. The present study assessed former client's perspective of therapy termination in a nonprobabilistic sample from Buenos Aires, Argentina. Seventy-three semistructured interviews, lasting ∼60 min each, were conducted with participants that had finished a therapeutic treatment or dropped out. They were asked about several aspects of therapy, including their experience of termination, specifically who decided to terminate, if there was agreement on termination or not, and their thoughts on the termination process. All interviews were transcribed and analyzed using an adaptation of Consensual Qualitative Research (CQR). Quantitative analyses were also conducted to examine associations between variables. Two main factors emerged from the analysis: client/therapist initiative on termination; and level of agreement between client and therapist regarding termination. Whereas nearly all (95%) of therapist-initiated termination cases agreed on termination, client-initiated termination cases could be sorted in agreed (49%) and disagreed (51%) terminations. Both therapist-initiated terminations and agreed upon terminations presented more categories of positive termination motives, better therapeutic bond, and higher overall satisfaction with treatment. Implications for research and clinical practice are discussed. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

Supporting the Evaluation and Implementation of Musculoskeletal Models of Care: A Globally Informed Framework for Judging Readiness and Success.

PubMed

Briggs, Andrew M; Jordan, Joanne E; Jennings, Matthew; Speerin, Robyn; Bragge, Peter; Chua, Jason; Woolf, Anthony D; Slater, Helen

2017-04-01

To develop a globally informed framework to evaluate readiness for implementation and success after implementation of musculoskeletal models of care (MOCs). Three phases were undertaken: 1) a qualitative study with 27 Australian subject matter experts (SMEs) to develop a draft framework; 2) an eDelphi study with an international panel of 93 SMEs across 30 nations to evaluate face validity, and refine and establish consensus on the framework components; and 3) translation of the framework into a user-focused resource and evaluation of its acceptability with the eDelphi panel. A comprehensive evaluation framework was developed for judging the readiness and success of musculoskeletal MOCs. The framework consists of 9 domains, with each domain containing a number of themes underpinned by detailed elements. In the first Delphi round, scores of "partly agree" or "completely agree" with the draft framework ranged 96.7%-100%. In the second round, "essential" scores ranged 58.6%-98.9%, resulting in 14 of 34 themes being classified as essential. SMEs strongly agreed or agreed that the final framework was useful (98.8%), usable (95.1%), credible (100%) and appealing (93.9%). Overall, 96.3% strongly supported or supported the final structure of the framework as it was presented, while 100%, 96.3%, and 100% strongly supported or supported the content within the readiness, initiating implementation, and success streams, respectively. An empirically derived framework to evaluate the readiness and success of musculoskeletal MOCs was strongly supported by an international panel of SMEs. The framework provides an important internationally applicable benchmark for the development, implementation, and evaluation of musculoskeletal MOCs. © 2016, American College of Rheumatology.

Monte Carlo calculations of thermal neutron capture in gadolinium: a comparison of GEANT4 and MCNP with measurements.

PubMed

Enger, Shirin A; Munck af Rosenschöld, Per; Rezaei, Arash; Lundqvist, Hans

2006-02-01

GEANT4 is a Monte Carlo code originally implemented for high-energy physics applications and is well known for particle transport at high energies. The capacity of GEANT4 to simulate neutron transport in the thermal energy region is not equally well known. The aim of this article is to compare MCNP, a code commonly used in low energy neutron transport calculations and GEANT4 with experimental results and select the suitable code for gadolinium neutron capture applications. To account for the thermal neutron scattering from chemically bound atoms [S(alpha,beta)] in biological materials a comparison of thermal neutron fluence in tissue-like poly(methylmethacrylate) phantom is made with MCNP4B, GEANT4 6.0 patch1, and measurements from the neutron capture therapy (NCT) facility at the Studsvik, Sweden. The fluence measurements agreed with MCNP calculated results considering S(alpha,beta). The location of the thermal neutron peak calculated with MCNP without S(alpha,beta) and GEANT4 is shifted by about 0.5 cm towards a shallower depth and is 25%-30% lower in amplitude. Dose distribution from the gadolinium neutron capture reaction is then simulated by MCNP and compared with measured data. The simulations made by MCNP agree well with experimental results. As long as thermal neutron scattering from chemically bound atoms are not included in GEANT4 it is not suitable for NCT applications.

An efficient method to determine double Gaussian fluence parameters in the eclipse™ proton pencil beam model.

PubMed

Shen, Jiajian; Liu, Wei; Stoker, Joshua; Ding, Xiaoning; Anand, Aman; Hu, Yanle; Herman, Michael G; Bues, Martin

2016-12-01

To find an efficient method to configure the proton fluence for a commercial proton pencil beam scanning (PBS) treatment planning system (TPS). An in-water dose kernel was developed to mimic the dose kernel of the pencil beam convolution superposition algorithm, which is part of the commercial proton beam therapy planning software, eclipse™ (Varian Medical Systems, Palo Alto, CA). The field size factor (FSF) was calculated based on the spot profile reconstructed by the in-house dose kernel. The workflow of using FSFs to find the desirable proton fluence is presented. The in-house derived spot profile and FSF were validated by a direct comparison with those calculated by the eclipse TPS. The validation included 420 comparisons of the FSFs from 14 proton energies, various field sizes from 2 to 20 cm and various depths from 20% to 80% of proton range. The relative in-water lateral profiles between the in-house calculation and the eclipse TPS agree very well even at the level of 10 -4 . The FSFs between the in-house calculation and the eclipse TPS also agree well. The maximum deviation is within 0.5%, and the standard deviation is less than 0.1%. The authors' method significantly reduced the time to find the desirable proton fluences of the clinical energies. The method is extensively validated and can be applied to any proton centers using PBS and the eclipse TPS.

Structure, internal mobility, and spectrum of the ammonia dimer: Calculation of the vibration-rotation-tunneling states

NASA Astrophysics Data System (ADS)

Olthof, E. H. T.; van der Avoird, A.; Wormer, P. E. S.

1994-11-01

We have obtained a potential for (NH3)2 by calculating the six-dimensional vibra- tion-rotation-tunneling (VRT) states from a model potential with some variable parameters, and adjusting some calculated transition frequencies to the observed far-infrared spectrum. The equilibrium geometry is strongly bent away from a linear hydrogen bonded structure. Equivalent minima with the proton donor and acceptor interchanged are separated by a barrier of only 7 cm-1. The barriers to rotation of the monomers about their C3 axes are much higher. The VRT levels from this potential agree to about 0.25 cm-1 with all far-infrared frequencies of (NH3)2 observed for K=0, ‖K‖=1, and ‖K‖=2 and for all the symmetry species: Ai=ortho-ortho, Ei=para-para, and G=ortho-para. Moreover, the dipole moments and the nuclear quadrupole splittings agree well with the values that are observed for the G states. The potential has been explicitly transformed to the center-of-mass coordinates of (ND3)2 and used to study the effects of the deuteration on the VRT states. The observed decrease of the dipole moment and the (small) changes in the nuclear quadrupole splittings are well reproduced. It follows from our calculations that the ammonia dimer is highly nonrigid and that vibrational averaging effects are essential. Seemingly contradictory effects of this averaging on its properties are the consequence of the different hindered rotor behavior of ortho and para monomers.

Public and Private Language Games as Mental States: Wittgenstein's Contribution to the Qualitative Research Tradition.

ERIC Educational Resources Information Center

Washington, Ernest D.

An interpretation is provided of the philosopher L. Wittgenstein's analyses of mental states. The theoretical implications of these analyses for cognitive development and qualitatively oriented researchers are discussed. The mental states examined are: (1) pain; (2) remembering; (3) calculating/adding; (4) following a rule; and (5) reading.…

Monte Carlo modeling of HD120 multileaf collimator on Varian TrueBeam linear accelerator for verification of 6X and 6X FFF VMAT SABR treatment plans

PubMed Central

Gete, Ermias; Duzenli, Cheryl; Teke, Tony

2014-01-01

A Monte Carlo (MC) validation of the vendor‐supplied Varian TrueBeam 6 MV flattened (6X) phase‐space file and the first implementation of the Siebers‐Keall MC MLC model as applied to the HD120 MLC (for 6X flat and 6X flattening filterfree (6X FFF) beams) are described. The MC model is validated in the context of VMAT patient‐specific quality assurance. The Monte Carlo commissioning process involves: 1) validating the calculated open‐field percentage depth doses (PDDs), profiles, and output factors (OF), 2) adapting the Siebers‐Keall MLC model to match the new HD120‐MLC geometry and material composition, 3) determining the absolute dose conversion factor for the MC calculation, and 4) validating this entire linac/MLC in the context of dose calculation verification for clinical VMAT plans. MC PDDs for the 6X beams agree with the measured data to within 2.0% for field sizes ranging from 2 × 2 to 40 × 40 cm2. Measured and MC profiles show agreement in the 50% field width and the 80%‐20% penumbra region to within 1.3 mm for all square field sizes. MC OFs for the 2 to 40 cm2 square fields agree with measurement to within 1.6%. Verification of VMAT SABR lung, liver, and vertebra plans demonstrate that measured and MC ion chamber doses agree within 0.6% for the 6X beam and within 2.0% for the 6X FFF beam. A 3D gamma factor analysis demonstrates that for the 6X beam, > 99% of voxels meet the pass criteria (3%/3 mm). For the 6X FFF beam, > 94% of voxels meet this criteria. The TrueBeam accelerator delivering 6X and 6X FFF beams with the HD120 MLC can be modeled in Monte Carlo to provide an independent 3D dose calculation for clinical VMAT plans. This quality assurance tool has been used clinically to verify over 140 6X and 16 6X FFF TrueBeam treatment plans. PACS number: 87.55.K‐ PMID:24892341

Comparison of internal dose estimates obtained using organ-level, voxel S value, and Monte Carlo techniques

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

Grimes, Joshua, E-mail: grimes.joshua@mayo.edu; Celler, Anna

2014-09-15

Purpose: The authors’ objective was to compare internal dose estimates obtained using the Organ Level Dose Assessment with Exponential Modeling (OLINDA/EXM) software, the voxel S value technique, and Monte Carlo simulation. Monte Carlo dose estimates were used as the reference standard to assess the impact of patient-specific anatomy on the final dose estimate. Methods: Six patients injected with{sup 99m}Tc-hydrazinonicotinamide-Tyr{sup 3}-octreotide were included in this study. A hybrid planar/SPECT imaging protocol was used to estimate {sup 99m}Tc time-integrated activity coefficients (TIACs) for kidneys, liver, spleen, and tumors. Additionally, TIACs were predicted for {sup 131}I, {sup 177}Lu, and {sup 90}Y assuming themore » same biological half-lives as the {sup 99m}Tc labeled tracer. The TIACs were used as input for OLINDA/EXM for organ-level dose calculation and voxel level dosimetry was performed using the voxel S value method and Monte Carlo simulation. Dose estimates for {sup 99m}Tc, {sup 131}I, {sup 177}Lu, and {sup 90}Y distributions were evaluated by comparing (i) organ-level S values corresponding to each method, (ii) total tumor and organ doses, (iii) differences in right and left kidney doses, and (iv) voxelized dose distributions calculated by Monte Carlo and the voxel S value technique. Results: The S values for all investigated radionuclides used by OLINDA/EXM and the corresponding patient-specific S values calculated by Monte Carlo agreed within 2.3% on average for self-irradiation, and differed by as much as 105% for cross-organ irradiation. Total organ doses calculated by OLINDA/EXM and the voxel S value technique agreed with Monte Carlo results within approximately ±7%. Differences between right and left kidney doses determined by Monte Carlo were as high as 73%. Comparison of the Monte Carlo and voxel S value dose distributions showed that each method produced similar dose volume histograms with a minimum dose covering 90% of the volume (D90) agreeing within ±3%, on average. Conclusions: Several aspects of OLINDA/EXM dose calculation were compared with patient-specific dose estimates obtained using Monte Carlo. Differences in patient anatomy led to large differences in cross-organ doses. However, total organ doses were still in good agreement since most of the deposited dose is due to self-irradiation. Comparison of voxelized doses calculated by Monte Carlo and the voxel S value technique showed that the 3D dose distributions produced by the respective methods are nearly identical.« less

46 CFR 310.3 - Schools and courses.

Code of Federal Regulations, 2010 CFR

2010-10-01

... Academy State University of New York Maritime College Texas Maritime College of the Texas A&M University... by the 1958 Act and the Act in excess of $25,000 for any year, a School shall agree to admit student...-State students apply for admission and are otherwise qualified for such admission. The calculation of...

INFLUENCE OF AQUEOUS ALUMINUM AND ORGANIC ACIDS ON MEASUREMENT OF ACID NEUTRALIZING CAPACITY IN SURFACE WATERS

EPA Science Inventory

Acid neutralizing capacity (ANC) is used to quantify the acid-base status of surface waters. Acidic waters have bean defined as having ANC values less than zero, and acidification is often quantified by decreases in ANC. Measured and calculated values of ANC generally agree, exce...

Decomposition of P(CH 3) 3 on Ru(0001): comparison with PH 3 and PCl 3

NASA Astrophysics Data System (ADS)

Tao, H.-S.; Diebold, U.; Shinn, N. D.; Madey, T. E.

1997-04-01

The decomposition of P(CH 3) 3 adsorbed on Ru(0001) at 80 K is studied by soft X-ray photoelectron spectroscopy using synchrotron radiation. Using the chemical shifts in the P 2p core levels, we are able to identify various phosphorus-containing surface reaction products and follow their reactions on Ru(0001). It is found that P(CH 3) 3 undergoes a step-wise demethylation on Ru(0001), P(CH 3) 3 → P(CH 3) 2 → P(CH 3) → P, which is complete around ˜450 K. These results are compared with the decomposition of isostructural PH 3 and PCl 3 on Ru(0001). The decomposition of PH 3 involves a stable intermediate, labeled as PH x, and follows a reaction of: PH 3 → PH x → P, which is complete around ˜190 K. The conversion of chemisorbed phosphorus to ruthenium phosphide is observed and is complete around ˜700 K on Ru(0001). PCl 3 also follows a step-wise decomposition reaction, PCl 3 → PCl 2 → PCl → P, which is complete around ˜300 K. The energetics of the adsorption and the step-wise decomposition reactions of PH 3, PCl 3 and P(CH 3) 3 are estimated using the bond order conservation Morse potential (BOCMP) method. The energetics calculated using the BOCMP method agree qualitatively with the experimental data.

Effects of the Electronic Spin-Orbit Interaction on the Anomalous Asymmetric Scattering of the Spin-Polarized He+ Beam with Paramagnetic Target Materials II. Partial Wave Representation

NASA Astrophysics Data System (ADS)

Sakai, Osamu; Suzuki, Taku T.

2018-05-01

The scattering of an electron-spin-polarized 4He+ beam on paramagnetic materials has an anomalously large asymmetric scattering component (ASC) around 10%, which is 104 times that expected from the spin-orbit coupling for the potential of the target nucleus. The scattering angle (θ) dependence of the ASC has been measured. It changes sign near 90° for some materials (for example, Au and Pt), while it does not change sign for other materials (for example, Pb and Bi). It has been noted that the spin-orbit interaction of electrons on the target in the electron-transfer intermediate state causes the ASC of He nucleus motion, and it has also been predicted that the sign change in the θ dependence occurs when the d electron transfer is dominant. This seems to correspond to the cases of Au and Pt, but not to the cases of Pb and Bi. The previous approach is refined on the basis of the partial wave representation, which can give a more correct estimation of the ASC. It is shown that the sign change appears in the weak-resonance domain in the case of d electron excitation, whereas the sign change disappears in the strong-resonance domain. Our calculated results qualitatively agree with the material dependence of the ASC observed experimentally.

Predicting electrical and thermal abuse behaviours of practical lithium-ion cells from accelerating rate calorimeter studies on small samples in electrolyte

NASA Astrophysics Data System (ADS)

Richard, M. N.; Dahn, J. R.

An accelerating rate calorimeter (ARC) is used to measure the thermal stability of de-intercalated Li 1+ xMn 2- xO 4 in LiPF 6 EC:DEC (33:67) electrolyte. Self-heating is detected well after the 80°C onset of self-heating measured for lithium intercalated mesocarbon microbead (MCMB) electrodes in LiPF 6 EC:DEC (33:67) electrolyte. As a result, the initial self-heating measured in a practical carbon/Li 1+ xMn 2- xO 4 lithium-ion cell is caused by reactions at the anode. In previous work, we have proposed a model for the reactions that cause self-heating in MCMB electrodes in electrolyte. By assuming that a cell self-heats only because reactions occur at the anode, the model can be used to predict the power generated by the amount of MCMB in practical cells with an inert cathode. The calculated chemically generated power can be combined with power loss measurements, due to the transfer of heat to the environment, to predict the short-circuit behaviour and the oven exposure behaviour for a cell containing an MCMB anode and an inert cathode. The results agree qualitatively with short-circuit and oven exposure results measured on NEC Moli energy 18650 cells containing an Li 1+ xMn 2- xO 4 cathode.

Mitigation of X-ray damage in macromolecular crystallography by submicrometre line focusing.

PubMed

Finfrock, Y Zou; Stern, Edward A; Alkire, R W; Kas, Joshua J; Evans-Lutterodt, Kenneth; Stein, Aaron; Duke, Norma; Lazarski, Krzysztof; Joachimiak, Andrzej

2013-08-01

Reported here are measurements of the penetration depth and spatial distribution of photoelectron (PE) damage excited by 18.6 keV X-ray photons in a lysozyme crystal with a vertical submicrometre line-focus beam of 0.7 µm full-width half-maximum (FWHM). The experimental results determined that the penetration depth of PEs is 5 ± 0.5 µm with a monotonically decreasing spatial distribution shape, resulting in mitigation of diffraction signal damage. This does not agree with previous theoretical predication that the mitigation of damage requires a peak of damage outside the focus. A new improved calculation provides some qualitative agreement with the experimental results, but significant errors still remain. The mitigation of radiation damage by line focusing was measured experimentally by comparing the damage in the X-ray-irradiated regions of the submicrometre focus with the large-beam case under conditions of equal exposure and equal volumes of the protein crystal, and a mitigation factor of 4.4 ± 0.4 was determined. The mitigation of radiation damage is caused by spatial separation of the dominant PE radiation-damage component from the crystal region of the line-focus beam that contributes the diffraction signal. The diffraction signal is generated by coherent scattering of incident X-rays (which introduces no damage), while the overwhelming proportion of damage is caused by PE emission as X-ray photons are absorbed.

Phase competition and anomalous thermal evolution in high-temperature superconductors

NASA Astrophysics Data System (ADS)

Yu, Zuo-Dong; Zhou, Yuan; Yin, Wei-Guo; Lin, Hai-Qing; Gong, Chang-De

2017-07-01

The interplay of competing orders is relevant to high-temperature superconductivity known to emerge upon suppression of a parent antiferromagnetic order typically via charge doping. How such interplay evolves at low temperature—in particular at what doping level the zero-temperature quantum critical point (QCP) is located—is still elusive because it is masked by the superconducting state. The QCP had long been believed to follow a smooth extrapolation of the characteristic temperature T* for the strange normal state well above the superconducting transition temperature. However, recently the T* within the superconducting dome was reported to unexpectedly exhibit back-bending likely in the cuprate Bi2Sr2CaCu2O8 +δ . Here we show that the original and revised phase diagrams can be understood in terms of weak and moderate competitions, respectively, between superconductivity and a pseudogap state such as d -density or spin-density wave, based on both Ginzburg-Landau theory and the realistic t -t'-t''-J -V model for the cuprates. We further found that the calculated temperature and doping-level dependence of the quasiparticle spectral gap and Raman response qualitatively agrees with the experiments. In particular, the T* back-bending can provide a simple explanation of the observed anomalous two-step thermal evolution dominated by the superconducting gap and the pseudogap, respectively. Our results imply that the revised phase diagram is likely to take place in high-temperature superconductors.

On the direct and dissociative excitation of the O(3s 3S0) state by electron impact on atomic and molecular oxygen

NASA Technical Reports Server (NTRS)

Zipf, E. C.

1986-01-01

The ratio of the cross sections for the direct and dissociative excitation of the OI(3s 3S0-2p 3P; 1304 A wavelength) transition, sigma A/sigma D, are accurately determined, and the sigma A/sigma D ratio is directly normalized to the ratio of the O(+) and O2(+) ionization cross sections using a high-density diffuse gas source, an electrostatically focused electron gun, a vacuum-ultraviolet monochromater, and a quadrupole mass spectrometer for simultaneous optical and composition measurements. Using revised sigma A(1304 A) values calculated with new calibration standards, the shape of the cross section for the excitation of the O(3s 3S0) state agrees well with previous results, though the absolute magnitude of sigma A(1304 A) is smaller than the results of Stone and Zipf (1974) by a factor of 2.8. The revised cross sections agree well with recent quantum calculations when cascade excitation of the 3s 3S0 state is taken into account.

Effects of Unsteadiness Due to Wake Passing on Rotor Blade Heat Transfer

NASA Technical Reports Server (NTRS)

Ameri, Ali A.; Rigby, David L.; Heidmann, James; Steinthorsson, Erlendur; Fabian, John C.

2007-01-01

14. ABSTRACT In a gas turbine engine, the turbine rotor blades are buffeted by the wakes of the vanes located upstream. There is a transient effect from the passing of wakes on the blade heat transfer. This transient effect has been computed for a representative rotor by introducing a wake upstream via an unsteady inlet flow boundary condition, or "gust" condition. Two cases of turbulent flow and laminar flow with Reynolds numbers of 385,000 and 385 respectively were considered. For the turbulent flow case a quasi-steady calculation was also performed. The variation in the unsteady heat transfer coefficient was found to be as high as 120 percent of the mean. For the turbulent flow case a quasisteady calculation was also performed. The time mean of the unsteady heat transfer, the mean of the quasi-steady variations and the steady results agree reasonably well on all blade locations except for the turbulent results which differ near the leading edge. The quasi-steady heat transfer results do not agree with the instantaneous unsteady results, although the time-mean values are similar.

Use of SRIM and Garfield with Geant4 for the characterization of a hybrid 10B/3He neutron detector

NASA Astrophysics Data System (ADS)

van der Ende, B. M.; Rand, E. T.; Erlandson, A.; Li, L.

2018-06-01

This paper describes a method for more complete neutron detector characterization using Geant4's Monte Carlo methods for characterizing overall detector response rate and Garfield interfaced with SRIM for the simulation of the detector's raw pulses, as applied to a hybrid 10B/3He detector. The Geant4 models characterizing the detector's interaction with a 252Cf point source and parallel beams of mono-energetic neutrons (assuming ISO 8529 reference energy values) compare and agree well with calibrated 252Cf measurements to within 6.4%. Validated Geant4 model outputs serve as input to Garfield+SRIM calculations to provide meaningful pulse height spectra. Modifications to Garfield for this work were necessary to account for simultaneous tracking of electrons resulting from proton and triton reaction products from a single 3He neutron capture event, and it was further necessary to interface Garfield with the energy loss, range, and straggling calculations provided by SRIM. Individual raw pulses generated by Garfield+SRIM are also observed to agree well with experimentally measured raw pulses from the detector.

Development of the 2-MV Injector for HIF

NASA Astrophysics Data System (ADS)

Bieniosek, F. M.; Kwan, J. W.; Henestroza, E.; Kim, C.

2001-05-01

The 2-MV Injector consists of a 17-cm-diameter surface ionization source, an extraction diode, and an electrostatic quadrupole (ESQ) accelerator, with maximum current of 0.8 A of potassium beam at 2 MeV. Previous performance of the Injector produced a beam with adequate current and emittance but with a hollow profile at the end of the ESQ section. We have examined the profile of the beam as it leaves the diode. The measured nonuniform beam density distribution qualitatively agrees with EGUN simulation. Implications for emittance growth in the post acceleration and transport phase will be investigated.

Acoustoelectric effect in graphene with degenerate energy dispersion

NASA Astrophysics Data System (ADS)

Dompreh, K. A.; Mensah, N. G.; Mensah, S. Y.

2017-01-01

Acoustoelectric current (jac) in Free-Standing Graphene (FSG) having degenerate energy dispersion at low temperatures T ≪TBG (TBG is the Block-Gruneisen temperature) was studied theoretically. We considered electron interaction with in-plain acoustic phonons in the hypersound regime (sound vibration in the range 109 -1012 Hz). The obtained expression for jac was numerically analyzed for various temperatures (T) and frequencies (ωq) and graphically presented. The non-linear dependence of jac on ωq varied with temperature. This qualitatively agreed with an experimentally obtained result which deals with temperature dependent acoustoelectric current in graphene [21].

Experimental validation of a transformation optics based lens for beam steering

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

Yi, Jianjia; Burokur, Shah Nawaz, E-mail: shah-nawaz.burokur@u-psud.fr; Lustrac, André de

2015-10-12

A transformation optics based lens for beam control is experimentally realized and measured at microwave frequencies. Laplace's equation is adopted to construct the mapping between the virtual and physical spaces. The metamaterial-based lens prototype is designed using electric LC resonators. A planar microstrip antenna source is used as transverse electric polarized wave launcher for the lens. Both the far field radiation patterns and the near-field distributions have been measured to experimentally demonstrate the beam steering properties. Measurements agree quantitatively and qualitatively with numerical simulations, and a non-narrow frequency bandwidth operation is observed.

Visualization study of flow in axial flow inducer.

NASA Technical Reports Server (NTRS)

Lakshminarayana, B.

1972-01-01

A visualization study of the flow through a three ft dia model of a four bladed inducer, which is operated in air at a flow coefficient of 0.065, is reported in this paper. The flow near the blade surfaces, inside the rotating passages, downstream and upstream of the inducer is visualized by means of smoke, tufts, ammonia filament, and lampblack techniques. Flow is found to be highly three dimensional, with appreciable radial velocity throughout the entire passage. The secondary flows observed near the hub and annulus walls agree with qualitative predictions obtained from the inviscid secondary flow theory.

Exploring the Lived Experience of Difficult Sleep and Good Sleep Among Psychiatric Inpatients.

PubMed

Zust, Barbara Lois; Gruenberg, Marjorie E; Sendelbach, Susan Ellen

2016-01-01

The purpose of this qualitative study was to explore psychiatric inpatients' reflections on their experiences with sleep throughout their lives. Fourteen patients in an acute care behavioral health unit agreed to participate in this study. Participants met individually with a researcher to reflect on times in their lives when they experienced good sleep; times when they had difficulty sleeping; and times when difficult sleep was resolved. The major findings of the study indicated that feeling alone with life problems triggered difficult sleep; while feelings of belonging and purpose were associated with good sleep.

Comparison of calculated beta- and gamma-ray doses after the Fukushima accident with data from single-grain luminescence retrospective dosimetry of quartz inclusions in a brick sample

PubMed Central

Endo, Satoru; Fujii, Keisuke; Kajimoto, Tsuyoshi; Tanaka, Kenichi; Stepanenko, Valeriy; Kolyzhenkov, Timofey; Petukhov, Aleksey; Akhmedova, Umukusum; Bogacheva, Viktoriia

2018-01-01

Abstract To estimate the beta- and gamma-ray doses in a brick sample taken from Odaka, Minami-Soma City, Fukushima Prefecture, Japan, a Monte Carlo calculation was performed with Particle and Heavy Ion Transport code System (PHITS) code. The calculated results were compared with data obtained by single-grain retrospective luminescence dosimetry of quartz inclusions in the brick sample. The calculated result agreed well with the measured data. The dose increase measured at the brick surface was explained by the beta-ray contribution, and the slight slope in the dose profile deeper in the brick was due to the gamma-ray contribution. The skin dose was estimated from the calculated result as 164 mGy over 3 years at the sampling site. PMID:29385528

Comparison of calculated beta- and gamma-ray doses after the Fukushima accident with data from single-grain luminescence retrospective dosimetry of quartz inclusions in a brick sample.

PubMed

Endo, Satoru; Fujii, Keisuke; Kajimoto, Tsuyoshi; Tanaka, Kenichi; Stepanenko, Valeriy; Kolyzhenkov, Timofey; Petukhov, Aleksey; Akhmedova, Umukusum; Bogacheva, Viktoriia

2018-05-01

To estimate the beta- and gamma-ray doses in a brick sample taken from Odaka, Minami-Soma City, Fukushima Prefecture, Japan, a Monte Carlo calculation was performed with Particle and Heavy Ion Transport code System (PHITS) code. The calculated results were compared with data obtained by single-grain retrospective luminescence dosimetry of quartz inclusions in the brick sample. The calculated result agreed well with the measured data. The dose increase measured at the brick surface was explained by the beta-ray contribution, and the slight slope in the dose profile deeper in the brick was due to the gamma-ray contribution. The skin dose was estimated from the calculated result as 164 mGy over 3 years at the sampling site.

Experimental and theoretical studies of the He(2+)-He system - Differential cross sections for direct, single-, and double-charge-transfer scattering at keV energies

NASA Technical Reports Server (NTRS)

Gao, R. S.; Dutta, C. M.; Lane, N. F.; Smith, K. A.; Stebbings, R. F.; Kimura, M.

1992-01-01

Measurements and calculations of differential cross sections for direct scattering, single-charge transfer, and double-charge transfer in collisions of 1.5-, 2.0-, 6.0-, and 10.0-keV (He-3)2+ with an He-4 target are reported. The measurements cover laboratory scattering angles below 1.5 deg with an angular resolution of about 0.03 deg. A quantum-mechanical molecular-state representation is employed in the calculations; in the case of single-charge transfer a two-state close-coupling calculation is carried out taking into account electron-translation effects. The theoretical calculations agree well with the experimental results for direct scattering and double-charge transfer. The present calculation identifies the origins of oscillatory structures observed in the differential cross sections.

Computational modeling of properties

NASA Technical Reports Server (NTRS)

Franz, Judy R.

1994-01-01

A simple model was developed to calculate the electronic transport parameters in disordered semiconductors in strong scattered regime. The calculation is based on a Green function solution to Kubo equation for the energy-dependent conductivity. This solution together with a rigorous calculation of the temperature-dependent chemical potential allows the determination of the dc conductivity and the thermopower. For wise-gap semiconductors with single defect bands, these transport properties are investigated as a function of defect concentration, defect energy, Fermi level, and temperature. Under certain conditions the calculated conductivity is quite similar to the measured conductivity in liquid II-VI semiconductors in that two distinct temperature regimes are found. Under different conditions the conductivity is found to decrease with temperature; this result agrees with measurements in amorphous Si. Finally the calculated thermopower can be positive or negative and may change sign with temperature or defect concentration.

Computational modeling of properties

NASA Technical Reports Server (NTRS)

Franz, Judy R.

1994-01-01

A simple model was developed to calculate the electronic transport parameters in disordered semiconductors in strong scattered regime. The calculation is based on a Green function solution to Kubo equation for the energy-dependent conductivity. This solution together with a rigorous calculation of the temperature-dependent chemical potential allows the determination of the dc conductivity and the thermopower. For wide-gap semiconductors with single defect bands, these transport properties are investigated as a function of defect concentration, defect energy, Fermi level, and temperature. Under certain conditions the calculated conductivity is quite similar to the measured conductivity in liquid 2-6 semiconductors in that two distinct temperature regimes are found. Under different conditions the conductivity is found to decrease with temperature; this result agrees with measurements in amorphous Si. Finally the calculated thermopower can be positive or negative and may change sign with temperature or defect concentration.

First-principles study of low-spin LaCoO3 with structurally consistent Hubbard U

NASA Astrophysics Data System (ADS)

Hsu, H.; Umemoto, K.; Cococcioni, M.; Wentzcovitch, R.

2008-12-01

We use the local density approximation + Hubbard U (LDA+U) method to calculate the structural and electronic properties of low-spin LaCoO3. The Hubbard U is obtained by first principles and consistent with each fully-optimized atomic structure at different pressures. With structurally consistent U, the fully-optimized atomic structure agrees with experimental data better than the calculations with fixed or vanishing U. A discussion on how the Hubbard U affects the electronic and atomic structure of LaCoO3 is also given.

Greenhouse effects on Venus

NASA Astrophysics Data System (ADS)

Bell, Peter M.

Calculations that used Pioneer-Venus measurements of atmosphere composition, temperature profiles, and radiative heating predicted Venus' surface temperature ‘very precisely,’ says the Ames Research Center. The calculations predict not only Venus' surface temperature but agree with temperatures measured at various altitudes above the surface by the four Pioneer Venus atmosphere probe craft.Using Pioneer-Venus spacecraft data, a research team has virtually proved that the searing 482° C surface temperature of Venus is due to an atmospheric greenhouse effect. Until now the Venus greenhouse effect has been largely a theory.

Energy Levels and Oscillator Strengths for Ne-like Iron Ions

NASA Astrophysics Data System (ADS)

Zhong, J. Y.; Zhang, J.; Zhao, G.; Lu, X..

2004-02-01

Energy levels and oscillator strengths among the 27 fine-structure levels belonging to the (1s22s2)2p6, 2p53s, 2p53p and 2p53d configurations of neon-like iron ion have been calculated by using three atomic structure codes, RCN/RCG, AUTOSTRUCTURE (AS) and GRASP. The relativistic corrections of the wave functions are taken into account in RCN/RCG calculations. The results well agree with experimental and theoretical data wherever available. Finally the accuracy of three codes was analyzed.

Variational calculations of subbands in a quantum well with uniform electric field - Gram-Schmidt orthogonalization approach

NASA Technical Reports Server (NTRS)

Ahn, Doyeol; Chuang, S. L.

1986-01-01

Variational calculations of subband eigenstates in an infinite quantum well with an applied electric field using Gram-Schmidt orthogonalized trial wave functions are presented. The results agree very well with the exact numerical solutions even up to 1200 kV/cm. It is also shown that, for increasing electric fields, the energy of the ground state decreases, while that of higher subband states increases slightly up to 1000 kV/cm and then decreases for a well size of 100 A.

Calculation of wind-driven surface currents in the North Atlantic Ocean

NASA Technical Reports Server (NTRS)

Rees, T. H.; Turner, R. E.

1976-01-01

Calculations to simulate the wind driven near surface currents of the North Atlantic Ocean are described. The primitive equations were integrated on a finite difference grid with a horizontal resolution of 2.5 deg in longitude and latitude. The model ocean was homogeneous with a uniform depth of 100 m and with five levels in the vertical direction. A form of the rigid-lid approximation was applied. Generally, the computed surface current patterns agreed with observed currents. The development of a subsurface equatorial countercurrent was observed.

Study on prestressed concrete reactor vessel structures. II-5: Crack analysis by three dimensional finite elements method of 1/20 multicavity type PCRV subjected to internal pressure

NASA Technical Reports Server (NTRS)

1978-01-01

A three-dimensional finite elements analysis is reported of the nonlinear behavior of PCRV subjected to internal pressure by comparing calculated results with test results. As the first stage, an analysis considering the nonlinearity of cracking in concrete was attempted. As a result, it is found possible to make an analysis up to three times the design pressure (50 kg/sqcm), and calculated results agree well with test results.

Surface Oscillations of a Free-Falling Droplet of an Ideal Fluid

NASA Astrophysics Data System (ADS)

Kistovich, A. V.; Chashechkin, Yu. D.

2018-03-01

According to observations, drops freely falling in the air under the action of gravity are deformed and oscillate in a wide range of frequencies and scales. A technique for calculating surface axisymmetric oscillations of a deformed droplet in the linear approximation under the assumption that the amplitude and wavelength are small when compared to the droplet diameter is proposed. The basic form of an axisymmetric droplet is chosen from observations. The calculation results for surface oscillations agree with recorded data on the varying shape of water droplets falling in the air.

Prediction of impact force and duration during low velocity impact on circular composite laminates

NASA Technical Reports Server (NTRS)

Shivakumar, K. N.; Elber, W.; Illg, W.

1983-01-01

Two simple and improved models--energy-balance and spring-mass--were developed to calculate impact force and duration during low velocity impact of circular composite plates. Both models include the contact deformation of the plate and the impactor as well as bending, transverse shear, and membrane deformations of the plate. The plate was transversely isotropic graphite/epoxy composite laminate and the impactor was a steel sphere. Calculated impact forces from the two analyses agreed with each other. The analyses were verified by comparing the results with reported test data.

Calculated momentum dependence of Zhang-Rice states in transition metal oxides.

PubMed

Yin, Quan; Gordienko, Alexey; Wan, Xiangang; Savrasov, Sergey Y

2008-02-15

Using a combination of local density functional theory and cluster exact diagonalization based dynamical mean field theory, we calculate many-body electronic structures of several Mott insulating oxides including undoped high T(c) materials. The dispersions of the lowest occupied electronic states are associated with the Zhang-Rice singlets in cuprates and with doublets, triplets, quadruplets, and quintets in more general cases. Our results agree with angle resolved photoemission experiments including the decrease of the spectral weight of the Zhang-Rice band as it approaches k=0.

The extreme wings of atomic emission and absorption lines. [in low pressure gases

NASA Technical Reports Server (NTRS)

Dalgarno, A.; Sando, K. M.

1973-01-01

Consideration of the extreme wings of atomic and molecular emission and absorption lines in low pressure gases. Classical and semiclassical results are compared with accurate quantal calculations of the self-broadening of Lyman-alpha in the hydrogen absorption spectrum that arises from quasimolecular transition. The results of classical, quantal, and semiclassical calculations of the absorption coefficient in the red wing are shown for temperatures of 500, 200, and 100 K. The semiclassical and quantal spectra agree well in shape at 500 K. Various other findings are discused.

Electromagnetic field radiation model for lightning strokes to tall structures

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

Motoyama, H.; Janischewskyj, W.; Hussein, A.M.

1996-07-01

This paper describes observation and analysis of electromagnetic field radiation from lightning strokes to tall structures. Electromagnetic field waveforms and current waveforms of lightning strokes to the CN Tower have been simultaneously measured since 1991. A new calculation model of electromagnetic field radiation is proposed. The proposed model consists of the lightning current propagation and distribution model and the electromagnetic field radiation model. Electromagnetic fields calculated by the proposed model, based on the observed lightning current at the CN Tower, agree well with the observed fields at 2km north of the tower.

77 FR 47590 - Notice of Request for a Revision to and Extension of Approval of an Information Collection...

Federal Register 2010, 2011, 2012, 2013, 2014

2012-08-09

... requirements or power calculations that justify the proposed sample size, the expected response rate, methods...] Notice of Request for a Revision to and Extension of Approval of an Information Collection; Qualitative... associated with qualitative customer and stakeholder feedback on service delivery by the Animal and Plant...

Adaptation, Commissioning, and Evaluation of a 3D Treatment Planning System for High-Resolution Small-Animal Irradiation

PubMed Central

Jeong, Jeho; Chen, Qing; Febo, Robert; Yang, Jie; Pham, Hai; Xiong, Jian-Ping; Zanzonico, Pat B.; Deasy, Joseph O.; Humm, John L.; Mageras, Gig S.

2016-01-01

Although spatially precise systems are now available for small-animal irradiations, there are currently limited software tools available for treatment planning for such irradiations. We report on the adaptation, commissioning, and evaluation of a 3-dimensional treatment planning system for use with a small-animal irradiation system. The 225-kV X-ray beam of the X-RAD 225Cx microirradiator (Precision X-Ray) was commissioned using both ion-chamber and radiochromic film for 10 different collimators ranging in field size from 1 mm in diameter to 40 × 40 mm2. A clinical 3-dimensional treatment planning system (Metropolis) developed at our institution was adapted to small-animal irradiation by making it compatible with the dimensions of mice and rats, modeling the microirradiator beam orientations and collimators, and incorporating the measured beam data for dose calculation. Dose calculations in Metropolis were verified by comparison with measurements in phantoms. Treatment plans for irradiation of a tumor-bearing mouse were generated with both the Metropolis and the vendor-supplied software. The calculated beam-on times and the plan evaluation tools were compared. The dose rate at the central axis ranges from 74 to 365 cGy/min depending on the collimator size. Doses calculated with Metropolis agreed with phantom measurements within 3% for all collimators. The beam-on times calculated by Metropolis and the vendor-supplied software agreed within 1% at the isocenter. The modified 3-dimensional treatment planning system provides better visualization of the relationship between the X-ray beams and the small-animal anatomy as well as more complete dosimetric information on target tissues and organs at risk. It thereby enhances the potential of image-guided microirradiator systems for evaluation of dose–response relationships and for preclinical experimentation generally. PMID:25948321

1H NMR spectra part 31: 1H chemical shifts of amides in DMSO solvent.

PubMed

Abraham, Raymond J; Griffiths, Lee; Perez, Manuel

2014-07-01

The (1)H chemical shifts of 48 amides in DMSO solvent are assigned and presented. The solvent shifts Δδ (DMSO-CDCl3 ) are large (1-2 ppm) for the NH protons but smaller and negative (-0.1 to -0.2 ppm) for close range protons. A selection of the observed solvent shifts is compared with calculated shifts from the present model and from GIAO calculations. Those for the NH protons agree with both calculations, but other solvent shifts such as Δδ(CHO) are not well reproduced by the GIAO calculations. The (1)H chemical shifts of the amides in DMSO were analysed using a functional approach for near ( ≤ 3 bonds removed) protons and the electric field, magnetic anisotropy and steric effect of the amide group for more distant protons. The chemical shifts of the NH protons of acetanilide and benzamide vary linearly with the π density on the αN and βC atoms, respectively. The C=O anisotropy and steric effect are in general little changed from the values in CDCl3. The effects of substituents F, Cl, Me on the NH proton shifts are reproduced. The electric field coefficient for the protons in DMSO is 90% of that in CDCl3. There is no steric effect of the C=O oxygen on the NH proton in an NH…O=C hydrogen bond. The observed deshielding is due to the electric field effect. The calculated chemical shifts agree well with the observed shifts (RMS error of 0.106 ppm for the data set of 257 entries). Copyright © 2014 John Wiley & Sons, Ltd.

Poster - Thurs Eve-23: Effect of lung density and geometry variation on inhomogeneity correction algorithms: A Monte Carlo dosimetry evaluation.

PubMed

Chow, J; Leung, M; Van Dyk, J

2008-07-01

This study provides new information on the evaluation of the lung dose calculation algorithms as a function of the relative electron density of lung, ρ e,lung . Doses calculated using the collapsed cone convolution (CCC) and adaptive convolution (AC) algorithm in lung with the Pinnacle 3 system were compared to those calculated using the Monte Carlo (MC) simulation (EGSnrc-based code). Three groups of lung phantoms, namely, "Slab", "Column" and "Cube" with different ρ e,lung (0.05-0.7), positions, volumes and shapes of lung in water were used. 6 and 18MV photon beams with 4×4 and 10×10cm 2 field sizes produced by a Varian 21EX Linac were used in the MC dose calculations. Results show that the CCC algorithm agrees well with AC to within ±1% for doses calculated in the lung phantoms, indicating that the AC, with 3-4 times less computing time required than CCC, is a good substitute for the CCC method. Comparing the CCC and AC with MC, dose deviations are found when ρ e,lung are ⩽0.1-0.3. The degree of deviation depends on the photon beam energy and field size, and is relatively large when high-energy photon beams with small field are used. For the penumbra widths (20%-80%), the CCC and AC agree well with MC for the "Slab" and "Cube" phantoms with the lung volumes at the central beam axis (CAX). However, deviations >2mm occur in the "Column" phantoms, with two lung volumes separated by a water column along the CAX, using the 18MV (4×4cm 2 ) photon beams with ρ e,lung ⩽0.1. © 2008 American Association of Physicists in Medicine.

Quantitative 3D breast magnetic resonance imaging fibroglandular tissue analysis and correlation with qualitative assessments: a feasibility study.

PubMed

Ha, Richard; Mema, Eralda; Guo, Xiaotao; Mango, Victoria; Desperito, Elise; Ha, Jason; Wynn, Ralph; Zhao, Binsheng

2016-04-01

The amount of fibroglandular tissue (FGT) has been linked to breast cancer risk based on mammographic density studies. Currently, the qualitative assessment of FGT on mammogram (MG) and magnetic resonance imaging (MRI) is prone to intra and inter-observer variability. The purpose of this study is to develop an objective quantitative FGT measurement tool for breast MRI that could provide significant clinical value. An IRB approved study was performed. Sixty breast MRI cases with qualitative assessment of mammographic breast density and MRI FGT were randomly selected for quantitative analysis from routine breast MRIs performed at our institution from 1/2013 to 12/2014. Blinded to the qualitative data, whole breast and FGT contours were delineated on T1-weighted pre contrast sagittal images using an in-house, proprietary segmentation algorithm which combines the region-based active contours and a level set approach. FGT (%) was calculated by: [segmented volume of FGT (mm(3))/(segmented volume of whole breast (mm(3))] ×100. Statistical correlation analysis was performed between quantified FGT (%) on MRI and qualitative assessments of mammographic breast density and MRI FGT. There was a significant positive correlation between quantitative MRI FGT assessment and qualitative MRI FGT (r=0.809, n=60, P<0.001) and mammographic density assessment (r=0.805, n=60, P<0.001). There was a significant correlation between qualitative MRI FGT assessment and mammographic density assessment (r=0.725, n=60, P<0.001). The four qualitative assessment categories of FGT correlated with the calculated mean quantitative FGT (%) of 4.61% (95% CI, 0-12.3%), 8.74% (7.3-10.2%), 18.1% (15.1-21.1%), 37.4% (29.5-45.3%). Quantitative measures of FGT (%) were computed with data derived from breast MRI and correlated significantly with conventional qualitative assessments. This quantitative technique may prove to be a valuable tool in clinical use by providing computer generated standardized measurements with limited intra or inter-observer variability.

Implementation and evaluation of a multisite drug usage evaluation program across Australian hospitals - a quality improvement initiative

PubMed Central

2011-01-01

Background With the use of medicines being a broad and extensive part of health management, mechanisms to ensure quality use of medicines are essential. Drug usage evaluation (DUE) is an evidence-based quality improvement methodology, designed to improve the quality, safety and cost-effectiveness of drug use. The purpose of this paper is to describe a national DUE methodology used to improve health care delivery across the continuum through multi-faceted intervention involving audit and feedback, academic detailing and system change, and a qualitative assessment of the methodology, as illustrated by the Acute Postoperative Pain Management (APOP) project. Methods An established methodology, consisting of a baseline audit of inpatient medical records, structured patient interviews and general practitioner surveys, followed by an educational intervention and follow-up audit, is used. Australian hospitals, including private, public, metropolitan and regional, are invited to participate on a voluntary basis. De-identified data collected by hospitals are collated and evaluated nationally to provide descriptive comparative analyses. Hospitals benchmark their practices against state and national results to facilitate change. The educational intervention consists of academic detailing, group education, audit and feedback, point-of-prescribing prompts and system changes. A repeat data collection is undertaken to assess changes in practice. An online qualitative survey was undertaken to evaluate the APOP program. Qualitative assessment of hospitals' perceptions of the effectiveness of the overall DUE methodology and changes in procedure/prescribing/policy/clinical practice which resulted from participation were elicited. Results 62 hospitals participated in the APOP project. Among 23 respondents to the evaluation survey, 18 (78%) reported improvements in the documentation of pain scores at their hospital. 15 (65%) strongly agreed or agreed that participation in APOP directly resulted in increased prescribing of multimodal analgesia for pain relief in postoperative patients. Conclusions This national DUE program has facilitated the engagement and participation of a number of acute health care facilities to address issues relating to quality use of medicine. This approach has been perceived to be effective in helping them achieve improvements in patient care. PMID:21871132

Implementation and evaluation of a multisite drug usage evaluation program across Australian hospitals - a quality improvement initiative.

PubMed

Pulver, Lisa K; Wai, Angela; Maxwell, David J; Robertson, Marion B; Riddell, Steven

2011-08-29

With the use of medicines being a broad and extensive part of health management, mechanisms to ensure quality use of medicines are essential. Drug usage evaluation (DUE) is an evidence-based quality improvement methodology, designed to improve the quality, safety and cost-effectiveness of drug use. The purpose of this paper is to describe a national DUE methodology used to improve health care delivery across the continuum through multi-faceted intervention involving audit and feedback, academic detailing and system change, and a qualitative assessment of the methodology, as illustrated by the Acute Postoperative Pain Management (APOP) project. An established methodology, consisting of a baseline audit of inpatient medical records, structured patient interviews and general practitioner surveys, followed by an educational intervention and follow-up audit, is used. Australian hospitals, including private, public, metropolitan and regional, are invited to participate on a voluntary basis. De-identified data collected by hospitals are collated and evaluated nationally to provide descriptive comparative analyses. Hospitals benchmark their practices against state and national results to facilitate change. The educational intervention consists of academic detailing, group education, audit and feedback, point-of-prescribing prompts and system changes. A repeat data collection is undertaken to assess changes in practice.An online qualitative survey was undertaken to evaluate the APOP program. Qualitative assessment of hospitals' perceptions of the effectiveness of the overall DUE methodology and changes in procedure/prescribing/policy/clinical practice which resulted from participation were elicited. 62 hospitals participated in the APOP project. Among 23 respondents to the evaluation survey, 18 (78%) reported improvements in the documentation of pain scores at their hospital. 15 (65%) strongly agreed or agreed that participation in APOP directly resulted in increased prescribing of multimodal analgesia for pain relief in postoperative patients. This national DUE program has facilitated the engagement and participation of a number of acute health care facilities to address issues relating to quality use of medicine. This approach has been perceived to be effective in helping them achieve improvements in patient care.

Knowledge and perceptions of cancer and cancer prevention among Malaysian traditional healers: a qualitative study.

PubMed

Al-Naggar, Redhwan A; Bobryshev, Yuri V; Abdulghani, Mahfoudh Al-Musali Mohammed; Rammohan, Subramanian; Al-Jashamy, Karim

2012-01-01

The objective of this study was to explore the knowledge and perceptions of Malaysian tradition healers towards cancer and cancer prevention. A total of 25 participants agreed to participate in this qualitative study during the period from 20th July 2011 until 24th of September 2011. The proposal of this study was approved by the Ethics Committee of Management and Science University (MSU). Once the participant agreed to be interviewed, date, time and place of the interviews were determined. Consent form was obtained from participants before the interview began. Participants were briefed about the study and its purpose, and after asking their permission, their replies were recorded. The data was organized into themes and analyzed manually. Twenty-five Malaysian traditional healers participated in this qualitative study. The age of participants ranged between 26 to 78 years old. The majority were in the age group of 31-60 years old, male, Chinese, degree holders with a monthly income ranging from 1,000-5,000 Ringgit Malaysia (RM) and were married (56%, 80%, 48%, 52%, 68%, 84% respectively). The majority defined cancer as having high cholesterol or abscess accumulation. A few of them defined cancer as a type of cell growth. The majority mentioned that food and unhealthy lifestyles are the primary causes of cancer. Surprisingly some of them mentioned that cancer is caused by interference by ghosts. Regarding the diagnosis of cancer, the majority mentioned that they refer their patients to modern physicians' medical report when it comes to diagnosing or treating patients with cancer. The most common cancers that many patients came to seek treatment were breast cancers, followed by colon cancers, liver and lung cancers. Despite good knowledge about the causes of cancer among traditional healers, misconceptions still exist. Insufficient knowledge about the definition of cancer was noted among the traditional healers. This urges immediate action by the Ministry of Health of Malaysia to set up a strict regulation and regular monitoring of the traditional healers nationally. Traditional and Complementary Medicine may be integrated into the healthcare system and need to have sustained cooperation for the benefit of patients since about 80% of patients use traditional medicines.

Monte Carlo method for calculating the radiation skyshine produced by electron accelerators

NASA Astrophysics Data System (ADS)

Kong, Chaocheng; Li, Quanfeng; Chen, Huaibi; Du, Taibin; Cheng, Cheng; Tang, Chuanxiang; Zhu, Li; Zhang, Hui; Pei, Zhigang; Ming, Shenjin

2005-06-01

Using the MCNP4C Monte Carlo code, the X-ray skyshine produced by 9 MeV, 15 MeV and 21 MeV electron linear accelerators were calculated respectively with a new two-step method combined with the split and roulette variance reduction technique. Results of the Monte Carlo simulation, the empirical formulas used for skyshine calculation and the dose measurements were analyzed and compared. In conclusion, the skyshine dose measurements agreed reasonably with the results computed by the Monte Carlo method, but deviated from computational results given by empirical formulas. The effect on skyshine dose caused by different structures of accelerator head is also discussed in this paper.

First principles investigation of structural, mechanical, dynamical and thermodynamic properties of AgMg under pressure

NASA Astrophysics Data System (ADS)

Cui, Rong Hua; Chao Dong, Zheng; Gui Zhong, Chong

2017-12-01

The effects of pressure on the structural, mechanical, dynamical and thermodynamic properties of AgMg have been investigated using first principles based on density functional theory. The optimized lattice constants agree well with previous experimental and theoretical results. The bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and Debye temperature under pressures were calculated. The calculated results of Cauchy pressure and B/G ratio indicate that AgMg shows ductile nature. Phonon dispersion curves suggest the dynamical stability of AgMg. The pressure dependent behavior of thermodynamic properties are calculated, the Helmholtz free energy and internal energy increase with increase of pressure, while entropy and heat capacity decrease.

Impact of nuclear data on sodium-cooled fast reactor calculations

NASA Astrophysics Data System (ADS)

Aures, Alexander; Bostelmann, Friederike; Zwermann, Winfried; Velkov, Kiril

2016-03-01

Neutron transport and depletion calculations are performed in combination with various nuclear data libraries in order to assess the impact of nuclear data on safety-relevant parameters of sodium-cooled fast reactors. These calculations are supplemented by systematic uncertainty analyses with respect to nuclear data. Analysed quantities are the multiplication factor and nuclide densities as a function of burn-up and the Doppler and Na-void reactivity coefficients at begin of cycle. While ENDF/B-VII.0 / -VII.1 yield rather consistent results, larger discrepancies are observed between the JEFF libraries. While the newest evaluation, JEFF-3.2, agrees with the ENDF/B-VII libraries, the JEFF-3.1.2 library yields significant larger multiplication factors.

Effect of an electric field on the orientation of a liquid crystal in a cell with a nonuniform director distribution

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

Aksenova, E. V., E-mail: e.aksenova@spbu.ru; Karetnikov, A. A.; Karetnikov, N. A.

2016-05-15

The electric field-induced reorientation of a nematic liquid crystal in cells with a planar helicoidal or a homeoplanar structure of a director field is studied theoretically and experimentally. The dependences of the capacitances of these systems on the voltage in an applied electric field below and above the Fréedericksz threshold are experimentally obtained and numerically calculated. The calculations use the director distribution in volume that is obtained by direct minimization of free energy at various voltages. The inhomogeneity of the electric field inside a cell is taken into account. The calculation results are shown to agree with the experimental data.

Bond strength and interface energy between Pd membranes and TiAl supports

NASA Astrophysics Data System (ADS)

Gong, H. R.; He, Y. H.; Huang, B. Y.

2008-09-01

Intermetallic TiAl alloy is proposed as a promising support for Pd membranes. First principles calculations reveal that coherent Pd/TiAl interfaces possess high values of bond strengths. Calculations also show that Ti-terminated (100) Pd/(100) TiAl and (110) Pd/(110) TiAl interfaces are energetically favorable with negative interface energies of about -3.1 J/m2, and that the bond strengths of Pd-Ti are bigger than those of Pd-Al. In addition, densities of states calculations suggest that a stronger chemical bonding is formed in the Pd/TiAl interface than corresponding Pd or TiAl bulks, which agrees well with similar experimental observations in literature.

Vibration and loads in hingeless rotors. Volume 1: Theoretical analyses

NASA Technical Reports Server (NTRS)

Watts, G. A.; London, R. J.

1972-01-01

Analytic methods are developed for calculating blade loads and shaft-transmitted vibratory forces in stiff bladed hingeless rotors operating at advance ratios from mu = .3 to mu = 2.0. Calculated shaft harmonic moments compared well with experimental values when the blade first flap frequency was in the region of two-per-revolution harmonic excitation. Calculated blade bending moment azimuthal distributions due to changes in cyclic pitch agreed well with experiment at radial stations near the blade root at values of the ratio of first flap frequency to rotor rotation rate from 1.5 to 5.0. At stations near the blade tip good agreement was only obtained at the higher values of frequency ratio.

A singular finite element technique for calculating continuum damping of Alfvén eigenmodes

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

Bowden, G. W.; Hole, M. J.

2015-02-15

Damping due to continuum resonances can be calculated using dissipation-less ideal magnetohydrodynamics provided that the poles due to these resonances are properly treated. We describe a singular finite element technique for calculating the continuum damping of Alfvén waves. A Frobenius expansion is used to determine appropriate finite element basis functions on an inner region surrounding a pole due to the continuum resonance. The location of the pole due to the continuum resonance and mode frequency is calculated iteratively using a Galerkin method. This method is used to find the complex frequency and mode structure of a toroidicity-induced Alfvén eigenmode inmore » a large aspect ratio circular tokamak and is shown to agree closely with a complex contour technique.« less

Microscopic calculations of liquid and solid neutron star matter

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

Chakravarty, Sudip; Miller, Michael D.; Chia-Wei, Woo

1974-02-01

As the first step to a microscopic determination of the solidification density of neutron star matter, variational calculations are performed for both liquid and solid phases using a very simple model potential. The potential, containing only the repulsive part of the Reid /sup 1/S/sub o/ interaction, together with Boltzmann statistics defines a homework problem'' which several groups involved in solidification calculations have agreed to solve. The results were to be compared for the purpose of checking calculational techniques. For the solid energy good agreement with Canuto and Chitre was found. Both the liquid and solid energies are much lower thanmore » those of Pandharipande. It is shown that for this oversimplified model, neutron star matter will remain solid down to ordinary nuclear matter density.« less

Calculations of a wideband metamaterial absorber using equivalent medium theory

NASA Astrophysics Data System (ADS)

Huang, Xiaojun; Yang, Helin; Wang, Danqi; Yu, Shengqing; Lou, Yanchao; Guo, Ling

2016-08-01

Metamaterial absorbers (MMAs) have drawn increasing attention in many areas due to the fact that they can achieve electromagnetic (EM) waves with unity absorptivity. We demonstrate the design, simulation, experiment and calculation of a wideband MMA based on a loaded double-square-loop (DSL) array of chip resisters. For a normal incidence EM wave, the simulated results show that the absorption of the full width at half maximum is about 9.1 GHz, and the relative bandwidth is 87.1%. Experimental results are in agreement with the simulations. More importantly, equivalent medium theory (EMT) is utilized to calculate the absorptions of the DSL MMA, and the calculated absorptions based on EMT agree with the simulated and measured results. The method based on EMT provides a new way to analysis the mechanism of MMAs.

Comparing post-Newtonian and numerical relativity precession dynamics

NASA Astrophysics Data System (ADS)

Ossokine, Serguei; Boyle, Michael; Kidder, Lawrence E.; Pfeiffer, Harald P.; Scheel, Mark A.; Szilágyi, Béla

2015-11-01

Binary black-hole systems are expected to be important sources of gravitational waves for upcoming gravitational-wave detectors. If the spins are not colinear with each other or with the orbital angular momentum, these systems exhibit complicated precession dynamics that are imprinted on the gravitational waveform. We develop a new procedure to match the precession dynamics computed by post-Newtonian (PN) theory to those of numerical binary black-hole simulations in full general relativity. For numerical relativity (NR) simulations lasting approximately two precession cycles, we find that the PN and NR predictions for the directions of the orbital angular momentum and the spins agree to better than ˜1 ° with NR during the inspiral, increasing to 5° near merger. Nutation of the orbital plane on the orbital time scale agrees well between NR and PN, whereas nutation of the spin direction shows qualitatively different behavior in PN and NR. We also examine how the PN equations for precession and orbital-phase evolution converge with PN order, and we quantify the impact of various choices for handling partially known PN terms.

Comparing Post-Newtonian and Numerical-Relativity Precession Dynamics

NASA Astrophysics Data System (ADS)

Kidder, Lawrence; Ossokine, Sergei; Boyle, Michael; Pfeiffer, Harald; Scheel, Mark; Szilagyi, Bela

2015-04-01

Binary black-hole systems are expected to be important sources of gravitational waves for upcoming gravitational-wave detectors. If the spins are not colinear with each other or with the orbital angular momentum, these systems exhibit complicated precession dynamics that are imprinted on the gravitational waveform. We develop a new procedure to match the precession dynamics computed by post-Newtonian (PN) theory to those of numerical binary black-hole simulations in full general relativity. For numerical relativity (NR) simulations lasting approximately two precession cycles, we find that the PN and NR predictions for the directions of the orbital angular momentum and the spins agree to better than ~1° with NR during the inspiral, increasing to 5° near merger. Nutation of the orbital plane on the orbital time-scale agrees well between NR and PN, whereas nutation of the spin direction shows qualitatively different behavior in PN and NR. We also examine how the PN equations for precession and orbital-phase evolution converge with PN order, and we quantify the impact of various choices for handling partially known PN terms.

Accurate FRET Measurements within Single Diffusing Biomolecules Using Alternating-Laser Excitation

PubMed Central

Lee, Nam Ki; Kapanidis, Achillefs N.; Wang, You; Michalet, Xavier; Mukhopadhyay, Jayanta; Ebright, Richard H.; Weiss, Shimon

2005-01-01

Fluorescence resonance energy transfer (FRET) between a donor (D) and an acceptor (A) at the single-molecule level currently provides qualitative information about distance, and quantitative information about kinetics of distance changes. Here, we used the sorting ability of confocal microscopy equipped with alternating-laser excitation (ALEX) to measure accurate FRET efficiencies and distances from single molecules, using corrections that account for cross-talk terms that contaminate the FRET-induced signal, and for differences in the detection efficiency and quantum yield of the probes. ALEX yields accurate FRET independent of instrumental factors, such as excitation intensity or detector alignment. Using DNA fragments, we showed that ALEX-based distances agree well with predictions from a cylindrical model of DNA; ALEX-based distances fit better to theory than distances obtained at the ensemble level. Distance measurements within transcription complexes agreed well with ensemble-FRET measurements, and with structural models based on ensemble-FRET and x-ray crystallography. ALEX can benefit structural analysis of biomolecules, especially when such molecules are inaccessible to conventional structural methods due to heterogeneity or transient nature. PMID:15653725

Bereaved donor families' experiences of organ and tissue donation, and perceived influences on their decision making.

PubMed

Sque, Magi; Walker, Wendy; Long-Sutehall, Tracy; Morgan, Myfanwy; Randhawa, Gurch; Rodney, Amanda

2018-06-01

To elicit bereaved families' experiences of organ and tissue donation. A specific objective was to determine families' perceptions of how their experiences influenced donation decision-making. Retrospective, qualitative interviews were undertaken with 43 participants of 31 donor families to generate rich, informative data. Participant recruitment was via 10 National Health Service Trusts, representative of five regional organ donation services in the UK. Twelve families agreed to DBD, 18 agreed to DCD, 1 unknown. Participants' responses were contextualised using a temporal framework of 'The Past', which represented families' prior knowledge, experience, attitudes, beliefs, and intentions toward organ donation; 'The Present', which incorporated the moment in time when families experienced the potential for donation; and 'The Future', which corresponded to expectations and outcomes arising from the donation decision. Temporally interwoven experiences appeared to influence families' decisions to donate the organs of their deceased relative for transplantation. The influence of temporality on donation-decision making is worthy of consideration in the planning of future education, policy, practice, and research for improved rates of family consent to donation. Copyright © 2018 Elsevier Inc. All rights reserved.

HIV Partner Notification Values and Preferences Among Sex Workers, Fishermen, and Mainland Community Members in Rakai, Uganda: A Qualitative Study.

PubMed

Quinn, Caitlin; Nakyanjo, Neema; Ddaaki, William; Burke, Virginia M; Hutchinson, Naadiya; Kagaayi, Joseph; Wawer, Maria J; Nalugoda, Fred; Kennedy, Caitlin E

2018-01-25

HIV partner notification involves contacting sexual partners of people who test HIV positive and referring them to HIV testing, treatment, and prevention services. To understand values and preferences of key and general populations in Rakai, Uganda, we conducted 6 focus group discussions and 63 in-depth interviews in high prevalence fishing communities and low prevalence mainland communities. Participants included fishermen and sex workers in fishing communities, male and female mainland community members, and healthcare providers. Questions explored three approaches: passive referral, provider referral, and contract referral. Qualitative data were coded and analyzed using a team-based matrix approach. Participants agreed that passive referral was most suitable for primary partners. Provider referral was acceptable in fishing communities for notifying multiple, casual partners. Healthcare providers voiced concerns about limited time, resources, and training for provider-assisted approaches. Options for partner notification may help people overcome barriers to HIV serostatus disclosure and help reach key populations.

Offshell quantum electrodynamics

NASA Astrophysics Data System (ADS)

Land, Martin; Horwitz, Lawrence P.

2013-04-01

In this paper, we develop the quantum field theory of off-shell electromagnetism, and use it to calculate the Møller scattering cross-section. This calculation leads to qualitative deviations from the usual scattering cross-sections, which are, however, small effects, but may be visible at small angles near the forward direction.

Theoretical/experimental comparison of deep tunneling decay of quasi-bound H(D)OCO to H(D) + CO₂.

PubMed

Wagner, Albert F; Dawes, Richard; Continetti, Robert E; Guo, Hua

2014-08-07

The measured H(D)OCO survival fractions of the photoelectron-photofragment coincidence experiments by the Continetti group are qualitatively reproduced by tunneling calculations to H(D) + CO2 on several recent ab initio potential energy surfaces for the HOCO system. The tunneling calculations involve effective one-dimensional barriers based on steepest descent paths computed on each potential energy surface. The resulting tunneling probabilities are converted into H(D)OCO survival fractions using a model developed by the Continetti group in which every oscillation of the H(D)-OCO stretch provides an opportunity to tunnel. Four different potential energy surfaces are examined with the best qualitative agreement with experiment occurring for the PIP-NN surface based on UCCSD(T)-F12a/AVTZ electronic structure calculations and also a partial surface constructed for this study based on CASPT2/AVDZ electronic structure calculations. These two surfaces differ in barrier height by 1.6 kcal/mol but when matched at the saddle point have an almost identical shape along their reaction paths. The PIP surface is a less accurate fit to a smaller ab initio data set than that used for PIP-NN and its computed survival fractions are somewhat inferior to PIP-NN. The LTSH potential energy surface is the oldest surface examined and is qualitatively incompatible with experiment. This surface also has a small discontinuity that is easily repaired. On each surface, four different approximate tunneling methods are compared but only the small curvature tunneling method and the improved semiclassical transition state method produce useful results on all four surfaces. The results of these two methods are generally comparable and in qualitative agreement with experiment on the PIP-NN and CASPT2 surfaces. The original semiclassical transition state theory method produces qualitatively incorrect tunneling probabilities on all surfaces except the PIP. The Eckart tunneling method uses the least amount of information about the reaction path and produces too high a tunneling probability on PIP-NN surface, leading to survival fractions that peak at half their measured values.

A kinetic and thermochemical database for organic sulfur and oxygen compounds.

PubMed

Class, Caleb A; Aguilera-Iparraguirre, Jorge; Green, William H

2015-05-28

Potential energy surfaces and reaction kinetics were calculated for 40 reactions involving sulfur and oxygen. This includes 11 H2O addition, 8 H2S addition, 11 hydrogen abstraction, 7 beta scission, and 3 elementary tautomerization reactions, which are potentially relevant in the combustion and desulfurization of sulfur compounds found in various fuel sources. Geometry optimizations and frequencies were calculated for reactants and transition states using B3LYP/CBSB7, and potential energies were calculated using CBS-QB3 and CCSD(T)-F12a/VTZ-F12. Rate coefficients were calculated using conventional transition state theory, with corrections for internal rotations and tunneling. Additionally, thermochemical parameters were calculated for each of the compounds involved in these reactions. With few exceptions, rate parameters calculated using the two potential energy methods agreed reasonably, with calculated activation energies differing by less than 5 kJ mol(-1). The computed rate coefficients and thermochemical parameters are expected to be useful for kinetic modeling.

Calculations on the rate of the ion-molecule reaction between NH3(+) and H2

NASA Technical Reports Server (NTRS)

Herbst, Eric; Defrees, D. J.; Talbi, D.; Pauzat, F.; Koch, W.

1991-01-01

The rate coefficient for the ion-molecule reaction NH3(+) + H2 yields NH4(+) + H has been calculated as a function of temperature with the use of the statistical phase space approach. The potential surface and reaction complex and transition state parameters used in the calculation have been taken from ab initio quantum chemical calculations. The calculated rate coefficient has been found to mimic the unusual temperature dependence measured in the laboratory, in which the rate coefficient decreases with decreasing temperature until 50-100 K and then increases at still lower temperatures. Quantitative agreement between experimental and theoretical rate coefficients is satisfactory given the uncertainties in the ab initio results and in the dynamics calculations. The rate coefficient for the unusual three-body process NH3(+) + H2 + He yields NH4(+) + H + He has also been calculated as a function of temperature and the result found to agree well with a previous laboratory determination.

Shear viscosity for dense plasmas by equilibrium molecular dynamics in asymmetric Yukawa ionic mixtures.

PubMed

Haxhimali, Tomorr; Rudd, Robert E; Cabot, William H; Graziani, Frank R

2015-11-01

We present molecular dynamics (MD) calculations of shear viscosity for asymmetric mixed plasma for thermodynamic conditions relevant to astrophysical and inertial confinement fusion plasmas. Specifically, we consider mixtures of deuterium and argon at temperatures of 100-500 eV and a number density of 10^{25} ions/cc. The motion of 30,000-120,000 ions is simulated in which the ions interact via the Yukawa (screened Coulomb) potential. The electric field of the electrons is included in this effective interaction; the electrons are not simulated explicitly. Shear viscosity is calculated using the Green-Kubo approach with an integral of the shear stress autocorrelation function, a quantity calculated in the equilibrium MD simulations. We systematically study different mixtures through a series of simulations with increasing fraction of the minority high-Z element (Ar) in the D-Ar plasma mixture. In the more weakly coupled plasmas, at 500 eV and low Ar fractions, results from MD compare very well with Chapman-Enskog kinetic results. In the more strongly coupled plasmas, the kinetic theory does not agree well with the MD results. We develop a simple model that interpolates between classical kinetic theories at weak coupling and the Murillo Yukawa viscosity model at higher coupling. This hybrid kinetics-MD viscosity model agrees well with the MD results over the conditions simulated, ranging from moderately weakly coupled to moderately strongly coupled asymmetric plasma mixtures.

Shear viscosity for dense plasmas by equilibrium molecular dynamics in asymmetric Yukawa ionic mixtures

NASA Astrophysics Data System (ADS)

Haxhimali, Tomorr; Rudd, Robert E.; Cabot, William H.; Graziani, Frank R.

2015-11-01

We present molecular dynamics (MD) calculations of shear viscosity for asymmetric mixed plasma for thermodynamic conditions relevant to astrophysical and inertial confinement fusion plasmas. Specifically, we consider mixtures of deuterium and argon at temperatures of 100-500 eV and a number density of 1025 ions/cc. The motion of 30 000-120 000 ions is simulated in which the ions interact via the Yukawa (screened Coulomb) potential. The electric field of the electrons is included in this effective interaction; the electrons are not simulated explicitly. Shear viscosity is calculated using the Green-Kubo approach with an integral of the shear stress autocorrelation function, a quantity calculated in the equilibrium MD simulations. We systematically study different mixtures through a series of simulations with increasing fraction of the minority high-Z element (Ar) in the D-Ar plasma mixture. In the more weakly coupled plasmas, at 500 eV and low Ar fractions, results from MD compare very well with Chapman-Enskog kinetic results. In the more strongly coupled plasmas, the kinetic theory does not agree well with the MD results. We develop a simple model that interpolates between classical kinetic theories at weak coupling and the Murillo Yukawa viscosity model at higher coupling. This hybrid kinetics-MD viscosity model agrees well with the MD results over the conditions simulated, ranging from moderately weakly coupled to moderately strongly coupled asymmetric plasma mixtures.

Comparison of GATE/GEANT4 with EGSnrc and MCNP for electron dose calculations at energies between 15 keV and 20 MeV.

PubMed

Maigne, L; Perrot, Y; Schaart, D R; Donnarieix, D; Breton, V

2011-02-07

The GATE Monte Carlo simulation platform based on the GEANT4 toolkit has come into widespread use for simulating positron emission tomography (PET) and single photon emission computed tomography (SPECT) imaging devices. Here, we explore its use for calculating electron dose distributions in water. Mono-energetic electron dose point kernels and pencil beam kernels in water are calculated for different energies between 15 keV and 20 MeV by means of GATE 6.0, which makes use of the GEANT4 version 9.2 Standard Electromagnetic Physics Package. The results are compared to the well-validated codes EGSnrc and MCNP4C. It is shown that recent improvements made to the GEANT4/GATE software result in significantly better agreement with the other codes. We furthermore illustrate several issues of general interest to GATE and GEANT4 users who wish to perform accurate simulations involving electrons. Provided that the electron step size is sufficiently restricted, GATE 6.0 and EGSnrc dose point kernels are shown to agree to within less than 3% of the maximum dose between 50 keV and 4 MeV, while pencil beam kernels are found to agree to within less than 4% of the maximum dose between 15 keV and 20 MeV.

Multi-level Quantum Mechanics and Molecular Mechanics Study of Ring Opening Process of Guanine Damage by Hydroxyl Radical in Aqueous Solution.

PubMed

Liu, Peng; Wang, Qiong; Niu, Meixing; Wang, Dunyou

2017-08-10

Combining multi-level quantum mechanics theories and molecular mechanics with an explicit water model, we investigated the ring opening process of guanine damage by hydroxyl radical in aqueous solution. The detailed, atomic-level ring-opening mechanism along the reaction pathway was revealed in aqueous solution at the CCSD(T)/MM levels of theory. The potentials of mean force in aqueous solution were calculated at both the DFT/MM and CCSD(T)/MM levels of the theory. Our study found that the aqueous solution has a significant effect on this reaction in solution. In particular, by comparing the geometries of the stationary points between in gas phase and in aqueous solution, we found that the aqueous solution has a tremendous impact on the torsion angles much more than on the bond lengths and bending angles. Our calculated free-energy barrier height 31.6 kcal/mol at the CCSD(T)/MM level of theory agrees well with the one obtained based on gas-phase reaction profile and free energies of solvation. In addition, the reaction path in gas phase was also mapped using multi-level quantum mechanics theories, which shows a reaction barrier at 19.2 kcal/mol at the CCSD(T) level of theory, agreeing very well with a recent ab initio calculation result at 20.8 kcal/mol.

An Experimental and Computational Investigation into the Gas-Phase Acidities of Tyrosine and Phenylalanine: Three Structures for Deprotonated Tyrosine

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

Bokatzian, Samantha S.; Stover, Michele L.; Plummer, Chelsea E.

Using mass spectrometry and correlated molecular orbital theory, three deprotonated structures were revealed for the amino acid tyrosine. The structures were distinguished experimentally by ion/molecule reactions involving proton transfer and trimethylsilyl azide. Gas-phase acidities from proton transfer reactions and from G3(MP2) calculations generally agree well. The lowest energy structure, which was only observed experimentally using electrospray ionization from aprotic solvents, is deprotonated at the carboxylic acid group and is predicted to be highly folded. A second unfolded carboxylate structure is several kcal/mol higher in energy and primarily forms from protic solvents. Protic solvents also yield a structure deprotonated at themore » phenolic side chain, which experiments find to be intermediate in energy to the two carboxylate forms. G3(MP2) calculations indicate that the three structures differ in energy by only 2.5 kcal/mol, yet they are readily distinguished experimentally. Structural abundance ratios are dependent upon experimental conditions, including the solvent and accumulation time of ions in a hexapole. Under some conditions, carboxylate ions may convert to phenolate ions. For phenylalanine, which lacks a phenolic group, only one deprotonated structure was observed experimentally when electrosprayed from protic solvent. This agrees with G3(MP2) calculations that find the folded and unfolded carboxylate forms to differ by 0.3 kcal/mol.« less

Molecular Dynamics Study of the Bulk and Interface Properties of Frother and Oil with Saltwater and Air

DOE PAGES

Chong, Leebyn; Lai, Yungchieh; Gray, McMahan; ...

2017-03-15

For water treatment purposes, the separation processes involving surfactants and crude oil at seawater-air interfaces are of importance for chemical and energy industries. Little progress has been made in understanding the nanoscale phenomena of surfactants on oily saltwater-air interfaces. This work focuses on using molecular dynamics with a united-atom force field to simulate the interface of linear alkane oil, saltwater, and air with three surfactant frothers: methyl isobutyl carbinol (MIBC), terpineol, and ethyl glycol butyl ether (EGBE). For each frother, although the calculated diffusivities and viscosities are lower than the expected experimental values, our results showed that diffusivity trends betweenmore » each frother agree with experiments but was not suitable for viscosity. Binary combinations of liquid (frother or saltwater)-air and liquid-liquid interfaces are equilibrated to study the density profiles and interfacial tensions. The calculated surface tensions of the frothers-air interfaces are like that of oil-air, but lower than that of saltwater-air. Only MIBC-air and terpineol-air interfaces agreed with our experimental measurements. For frother-saltwater interfaces, the calculated results showed that terpineol has interfacial tensions higher than those of the MIBC-saltwater. Here, the simulated results indicated that the frother-oil systems underwent mixing such that the density profiles depicted large interfacial thicknesses.« less

Molecular Dynamics Study of the Bulk and Interface Properties of Frother and Oil with Saltwater and Air

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

Chong, Leebyn; Lai, Yungchieh; Gray, McMahan

For water treatment purposes, the separation processes involving surfactants and crude oil at seawater-air interfaces are of importance for chemical and energy industries. Little progress has been made in understanding the nanoscale phenomena of surfactants on oily saltwater-air interfaces. This work focuses on using molecular dynamics with a united-atom force field to simulate the interface of linear alkane oil, saltwater, and air with three surfactant frothers: methyl isobutyl carbinol (MIBC), terpineol, and ethyl glycol butyl ether (EGBE). For each frother, although the calculated diffusivities and viscosities are lower than the expected experimental values, our results showed that diffusivity trends betweenmore » each frother agree with experiments but was not suitable for viscosity. Binary combinations of liquid (frother or saltwater)-air and liquid-liquid interfaces are equilibrated to study the density profiles and interfacial tensions. The calculated surface tensions of the frothers-air interfaces are like that of oil-air, but lower than that of saltwater-air. Only MIBC-air and terpineol-air interfaces agreed with our experimental measurements. For frother-saltwater interfaces, the calculated results showed that terpineol has interfacial tensions higher than those of the MIBC-saltwater. Here, the simulated results indicated that the frother-oil systems underwent mixing such that the density profiles depicted large interfacial thicknesses.« less

A brief qualitative survey on the utilization of Yoga research resources by Yoga teachers.

PubMed

Bhavanani, Ananda Balayogi

2016-01-01

Yoga has become popular worldwide with increasing research done on its therapeutic potential. However, it remains to be determined whether such findings actually percolate down into teaching and practice of Yoga teachers/therapists. The aim of this survey was to document awareness of Yoga research findings in the Yoga community and find out how these were utilized. It was undertaken with a select group of 34 international Yoga teachers and therapists utilizing email and social media between August and December 2015. Majority of responders had well-established reputation in Yoga and were from diverse lineages with 30 of them having more than 5 years of experience in the field. A set of eight questions were sent to them related to essentiality of Yoga research, how they updated themselves on research findings and whether such studies influenced their teaching and practice. Responses were compiled and appropriate statistics determined for quantitative aspects while feedback, comments and suggestions were noted in detail. About 89% agreed that it was essential to be up-to-date on Yoga research but only 70% updated themselves regularly with average papers read fully per year being <10. Most accessed information through general news reports, emails from contacts, and articles on internet sites whereas only 7% were through PubMed. About 60% felt these studies helped them in general teaching whereas 20% said that such studies had not really influenced it in any way. This survey provides a basic picture of a general lack of awareness of Yoga research amongst practicing Yoga teachers and therapists. Though a majority agree research is important, few seriously update themselves on this through scientific channels. With regard to future studies, most wanted "proof" that could be used to convince potential clients and felt that more qualitative methods should be applied.

Novel ways to explore surgical interventions in randomised controlled trials: applying case study methodology in the operating theatre.

PubMed

Blencowe, Natalie S; Blazeby, Jane M; Donovan, Jenny L; Mills, Nicola

2015-12-28

Multi-centre randomised controlled trials (RCTs) in surgery are challenging. It is particularly difficult to establish standards of surgery and ensure that interventions are delivered as intended. This study developed and tested methods for identifying the key components of surgical interventions and standardising interventions within RCTs. Qualitative case studies of surgical interventions were undertaken within the internal pilot phase of a surgical RCT for obesity (the By-Band study). Each case study involved video data capture and non-participant observation of gastric bypass surgery in the operating theatre and interviews with surgeons. Methods were developed to transcribe and synchronise data from video recordings with observational data to identify key intervention components, which were then explored in the interviews with surgeons. Eight qualitative case studies were undertaken. A novel combination of video data capture, observation and interview data identified variations in intervention delivery between surgeons and centres. Although surgeons agreed that the most critical intervention component was the size and shape of the gastric pouch, there was no consensus regarding other aspects of the procedure. They conceded that evidence about the 'best way' to perform bypass was lacking and, combined with the pragmatic nature of the By-Band study, agreed that strict standardisation of bypass might not be required. This study has developed and tested methods for understanding how surgical interventions are designed and delivered delivered in RCTs. Applying these methods more widely may help identify key components of interventions to be delivered by surgeons in trials, enabling monitoring of key components and adherence to the protocol. These methods are now being tested in the context of other surgical RCTs. Current Controlled Trials ISRCTN00786323 , 05/09/2011.

Identifying acceptable components for home-based health promotion services for older people with mild frailty: A qualitative study.

PubMed

Frost, Rachael; Kharicha, Kalpa; Jovicic, Ana; Liljas, Ann E M; Iliffe, Steve; Manthorpe, Jill; Gardner, Benjamin; Avgerinou, Christina; Goodman, Claire; Drennan, Vari M; Walters, Kate

2018-05-01

Mild frailty is common in later life, increasing the risk of hospitalisation, loss of independence and premature death. Targeted health promotion services may reduce adverse outcomes and increase quality of life; however, effective, well-developed theory-based interventions are lacking. We aimed to explore perceptions of health promotion behaviours undertaken by older people with mild frailty, barriers and facilitators to engagement, and identify potential components for new home-based health promotion services. We carried out 17 semi-structured qualitative interviews and six focus groups with 53 stakeholders, including 14 mildly frail older people, 12 family carers, 19 community health and social care professionals, and 8 homecare workers, in one urban and one semi-rural area of England. Transcripts were thematically analysed. Older people with mild frailty reported engaging in a variety of lifestyle behaviours to promote health and well-being. Key barriers or facilitators to engaging in these included transport, knowledge of local services, social support and acceptance of personal limitations. Older people, carers and professionals agreed that any new service should address social networks and mobility and tailor other content to each individual. Services should aim to increase motivation through focussing on independence and facilitate older people to continue carrying out behaviours that improve their well-being, as well as provide information, motivation, psychological support and practical support. Stakeholders agreed services should be delivered over a sustained period by trained non-specialist workers. New services including these components are likely to be acceptable to older people with mild frailty. © 2017 The Authors. Health and Social Care in the Community Published by John Wiley & Sons Ltd.

'Best interests' in paediatric intensive care: an empirical ethics study.

PubMed

Birchley, Giles; Gooberman-Hill, Rachael; Deans, Zuzana; Fraser, James; Huxtable, Richard

2017-10-01

In English paediatric practice, English law requires that parents and clinicians agree the 'best interests' of children and, if this is not possible, that the courts decide. Court intervention is rare and the concept of best interests is ambiguous. We report qualitative research exploring how the best interests standard operates in practice, particularly with decisions related to planned non-treatment. We discuss results in the light of accounts of best interests in the medical ethics literature. We conducted 39 qualitative interviews, exploring decision making in the paediatric intensive care unit, with doctors, nurses, clinical ethics committee members and parents whose children had a range of health outcomes. Interviews were audio-recorded and analysed thematically. Parents and clinicians indicated differences in their approaches to deciding the child's best interests. These were reconciled when parents responded positively to clinicians' efforts to help parents agree with the clinicians' view of the child's best interests. Notably, protracted disagreements about a child's best interests in non-treatment decisions were resolved when parents' views were affected by witnessing their child's physical deterioration. Negotiation was the norm and clinicians believed avoiding the courts was desirable. Sensitivity to the long-term interests of parents of children with life-limiting conditions is defensible but must be exercised proportionately. Current approaches emphasise negotiation but offer few alternatives when decisions are at an impasse. In such situations, the instrumental role played by a child's deterioration and avoidance of the courts risks giving insufficient weight to the child's interests. New approaches to decision making are needed. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2017. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

Disability and poverty – Reflections on research experiences in Africa and beyond

PubMed Central

Ingstad, Benedicte

2013-01-01

Background Whilst broadly agreed in the literature that disability and poverty are closely interlinked, the empirical basis for this knowledge is relatively weak. Objectives To describe and discuss the current state of knowledge and to suggest the need for further generation of knowledge on disability and poverty. Method Two recent attempts at statistically analysing the situation for disabled people and a series of qualitative studies on disability and poverty are applied in a discussion on the state of current knowledge. Results Firstly, the surveys confirm substantial gaps in access to services, and a systematic pattern of lower levels of living amongst individuals with disability as compared to non-disabled. Existing surveys are however not originally set up to study the disability – poverty relationship and thus have some important limitations. Secondly, the qualitative studies have shown the relevance of cultural, political and structural phenomena in relation to poverty and disability, but also the complexity and the contextual character of these forces that may sometimes provide or create opportunities either at the individual or the collective level. Whilst not establishing evidence as such, the qualitative studies contribute to illustrating some of the mechanisms that bring individuals with disability into poverty and keep them there. Conclusions A longitudinal design including both quantitative and qualitative methods and based on the current conceptual understanding of both disability and poverty is suggested to pursue further knowledge generation on the relationship between disability and poverty. PMID:28729985

Using a Nondirect Product Basis to Compute J > 0 Rovibrational States of H3+

NASA Astrophysics Data System (ADS)

Jaquet, Ralph; Carrington, Tucker

2013-10-01

We have used a Lanczos algorithm with a nondirect product basis to compute energy levels of H3+ with J values as large as 46. Energy levels computed on the potential surface of M. Pavanello, et al. (J. Chem. Phys. 2012, 136, 184303) agree well with previous calculations for low J values.

Simulation of adsorbed hydrogen on tungsten surface

NASA Astrophysics Data System (ADS)

Degtyarenko, N. N.; Pisarev, A. A.

2017-12-01

Calculations of the energy of the H-W system were performed using DFT method based on plane waves. Adsorption energies, equilibrium states, vibration spectra, saddle points, activation energies of jumps, and diffusion paths have been analyzed for H atom on W(100) and W(110). Diffusion coefficient for H on W(110) agrees very well with experimental data.

Symbolic Mathematics Engines in Teaching Chemistry: A Symposium Report

ERIC Educational Resources Information Center

Ellison, Mark

2004-01-01

The use of Symbolic Mathematics Engines (SMEs) in chemical education as a part of the Division of Computers in Chemistry was discussed by a panel of educators at the Symbolic Calculation in Chemistry symposium in Philadelphia in 2004. The panelists agreed that many more topics in chemistry are amenable to SME's exploration and that symbolic…

76 FR 19034 - Multilayered Wood Flooring From the People's Republic of China: Preliminary Affirmative...

Federal Register 2010, 2011, 2012, 2013, 2014

2011-04-06

... our discount rate, the long-term interest rate calculated according to the methodology described below for the year in which the government agreed to provide the subsidy. Short-Term RMB Interest Rate... rate the following, in order of preference: (A) The cost of long-term, fixed-rate loans of the firm in...

Global modeling of the low- and middle-latitude ionospheric D and lower E regions and implications for HF radio wave absorption

NASA Astrophysics Data System (ADS)

Siskind, David E.; Zawdie, K. A.; Sassi, F.; Drob, D.; Friedrich, M.

2017-01-01

We compare D and lower E region ionospheric model calculations driven by the Whole Atmosphere Community Climate Model (WACCM) with a selection of electron density profiles made by sounding rockets over the past 50 years. The WACCM model, in turn, is nudged by winds and temperatures from the Navy Operational Global Atmospheric Prediction System-Advanced Level Physics High Altitude (NOGAPS-ALPHA). This nudging has been shown to greatly improve the representation of key neutral constituents, such as nitric oxide (NO), that are used as inputs to the ionospheric model. We show that with this improved representation, we greatly improve the comparison between calculated and observed electron densities relative to older studies. At midlatitudes, for both winter and equinoctal conditions, the model agrees well with the data. At tropical latitudes, our results confirm a previous suggestion that there is a model deficit in the calculated electron density in the lowermost D region. We then apply the calculated electron densities to examine the variation of HF absorption with altitude, latitude, and season and from 2008 to 2009. For low latitudes, our results agree with recent studies showing a primary peak absorption in the lower E region with a secondary peak below 75 km. For midlatitude to high latitude, the absorption contains a significant contribution from the middle D region where ionization of NO drives the ion chemistry. The difference in middle- to high-latitude absorption from 2008 to 2009 is due to changes in the NO abundance near 80 km from changes in the wintertime mesospheric residual circulation.

Equations of state and stability of MgSiO 3 perovskite and post-perovskite phases from quantum Monte Carlo simulations

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

Lin, Yangzheng; Cohen, Ronald E.; Stackhouse, Stephen

2014-11-10

In this study, we have performed quantum Monte Carlo (QMC) simulations and density functional theory calculations to study the equations of state of MgSiO 3 perovskite (Pv, bridgmanite) and post-perovskite (PPv) up to the pressure and temperature conditions of the base of Earth's lower mantle. The ground-state energies were derived using QMC simulations and the temperature-dependent Helmholtz free energies were calculated within the quasiharmonic approximation and density functional perturbation theory. The equations of state for both phases of MgSiO 3 agree well with experiments, and better than those from generalized gradient approximation calculations. The Pv-PPv phase boundary calculated from ourmore » QMC equations of state is also consistent with experiments, and better than previous local density approximation calculations. Lastly, we discuss the implications for double crossing of the Pv-PPv boundary in the Earth.« less

Ab initio study on structural stability of uranium carbide

NASA Astrophysics Data System (ADS)

Sahoo, B. D.; Joshi, K. D.; Gupta, Satish C.

2013-06-01

First principles calculations have been performed using plane wave pseudopotential and full potential linearized augmented plane wave (FP-LAPW) methods to analyze structural, elastic and dynamic stability of UC under hydrostatic compression. Our calculations within pseudopotential method suggest that the rocksalt (B1) structure will transform to body centered orthorhombic (bco) structure at ˜21.5 GPa. The FP-LAPW calculations put this transition at 23 GPa. The transition pressures determined from our calculations though agree reasonably with the experimental value of 27 GPa, the high pressure bco structure suggested by theory differs slightly from the experimentally reported pseudo bco phase. The elastic stability analysis of B1 phase suggests that the B1 to bco transition is driven by the failure of C44 modulus. This finding is further substantiated by the lattice dynamic calculations which demonstrate that the B1 phase becomes dynamically unstable around the transition pressure and the instability is of long wavelength nature.

Preferential interactions promote blind cooperation and informed defection.

PubMed

Pérez-Escudero, Alfonso; Friedman, Jonathan; Gore, Jeff

2016-12-06

It is common sense that costs and benefits should be carefully weighed before deciding on a course of action. However, we often disapprove of people who do so, even when their actual decision benefits us. For example, we prefer people who directly agree to do us a favor over those who agree only after securing enough information to ensure that the favor will not be too costly. Why should we care about how people make their decisions, rather than just focus on the decisions themselves? Current models show that punishment of information gathering can be beneficial because it forces blind decisions, which under some circumstances enhances cooperation. Here we show that aversion to information gathering can be beneficial even in the absence of punishment, due to a different mechanism: preferential interactions with reliable partners. In a diverse population where different people have different-and unknown-preferences, those who seek additional information before agreeing to cooperate reveal that their preferences are close to the point where they would choose not to cooperate. Blind cooperators are therefore more likely to keep cooperating even if conditions change, and aversion to information gathering helps to interact preferentially with them. Conversely, blind defectors are more likely to keep defecting in the future, leading to a preference for informed defectors over blind ones. Both mechanisms-punishment to force blind decisions and preferential interactions-give qualitatively different predictions, which may enable experimental tests to disentangle them in real-world situations.

Assessment of pathology instruction in U.S. Dental hygiene educational programs.

PubMed

Jacobs, Barbara B; Lazar, Ann A; Rowe, Dorothy J

2015-04-01

To assess the instruction of pathology content in entry-level and advanced practitioner dental hygiene educational programs and the program directors' perceptions whether their graduates are adequately prepared to meet the increasingly complex medical and oral health needs of the public. A 28-question survey of instructional content and perceptions was developed and distributed using Qualtrics® software to the 340 directors of entry-level and advanced practitioner dental hygiene programs in the US. Respondents rated their level of agreement to a series of statements regarding their perceptions of graduates' preparation to perform particular dental hygiene services associated with pathology. Descriptive statistics for all 28 categorical survey questions were calculated and presented as the frequency (percentage). Of the 340 directors surveyed, 130 (38%) responded. Most entry-level respondents (53%) agreed or strongly agreed (29%) that their graduates were adequately prepared to meet the complex medical and oral health needs of the public, while all respondents of advanced practitioner programs strongly agreed. More respondents strongly agreed to statements related to clinical instruction than to didactic courses. While 64% of respondents agreed that their graduates were prepared to practice unsupervised, if it were legally allowed, 21% were ambivalent. The extent of pathology instruction in entry-level programs varied, but most used traditional formats of instruction, educational resources and assessments of educational outcomes. Advanced practitioner programs emphasized histological and clinical examination of oral lesions and patient case studies. Strengthening pathology instruction would ensure that future generations of dental hygienists would be adequately prepared to treat medically compromised patients. Copyright © 2015 The American Dental Hygienists’ Association.

Secondary School Teachers' Conceptions and Their Teaching Practices Using Graphing Calculators

ERIC Educational Resources Information Center

Lee, Jane A.; McDougall, Douglas E.

2010-01-01

This article investigates secondary school teachers' conceptions of mathematics and their teaching practices in the use of graphing calculators in their mathematics classrooms. Case studies on three teacher participants were developed using quantitative and qualitative data that consisted of self-assessments on beliefs in mathematics,…

Predicting the properties of the lead alloys from DFT calculations

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

Buimaga-Iarinca, L., E-mail: luiza.iarinca@itim-cj.ro; Calborean, A.

2015-12-23

We provide qualitative results for the physical properties of the lead alloys at atomic scale by using DFT calculations. Our approach is based on the two assumptions: (i) the geometric structure of lead atoms provides a matrix where the alloying elements can take their positions in the structure as substitutions and (ii) there is a small probability of a direct interaction between the alloying elements, thus the interactions of each alloying element may be approximated by the interactions to the lead matrix. DFT calculations are used to investigate the interaction between several types of impurities and the lead matrix formore » low concentrations of the alloying element. We report results such as the enthalpy of formation, charge transfer and mechanical stress induced by the impurities in the lead matrix; these results can be used as qualitative guide in tuning the physico-chemical properties of the lead alloys.« less

SU-E-T-482: In Vivo Dosimetry of An Anthropomorphic Phantom by Using the RADPOS System for Proton Beam Therapy

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

Kohno, R; Motegi, K; Hotta, K

Purpose: Delivered doses in an anthropomorphic phantom were evaluated by using the RADPOS system for proton beam therapy. Methods: The RADPOS in vivo dosimetry system combines an electromagnetic positioning sensor with MOSFET dosimetry, allowing simultaneous online measurements of dose and spatial position. Through the RADPOS system, dose evaluation points can be determined. In vivo proton dosimetry was evaluated by using the RADPOS system and anthropomorphic head and neck phantom. MOSFET doses measured at 3D positions obtained with the RADPOS were compared to the treatment plan values that were calculated by a simplified Monte Carlo (SMC) method. Although the MOSFET responsemore » depends strongly on the linear energy transfer (LET) of proton beam, the MOSFET responses to proton beams were corrected with the SMC. Here, the SMC calculated only dose deposition determined by the experimental depth–dose distribution and lateral displacement of protons due to both multiple scattering effect in materials and incident angle. As a Result, the SMC could quickly calculate accurate doses in even heterogeneities. Results: In vivo dosimetry by using the RADPOS, as well as the MOSFET doses agreed in comparison with calculations by the SMC in the range of −3.0% to 8.3%. Most measurement errors occurred because of the uncertainties of dose calculations due to the position error of 1 mm. Conclusion: We evaluated the delivered doses in the anthropomorphic phantom by using the RADPOS system for proton beam therapy. The MOSFET doses agreed in comparison with calculations by the SMC within the measurement error. Therefore, we could successfully control the uncertainties of the measurement positions by using the RADPOS system within 1 mm in in vivo proton dosimetry. We aim for the clinical application of in vivo proton dosimetry with this RADPOS system.« less

SU-F-T-406: Verification of Total Body Irradiation Commissioned MU Lookup Table Accuracy Using Treatment Planning System for Wide Range of Patient Sizes

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

Lewis, D; Chi, P; Tailor, R

Purpose: To verify the accuracy of total body irradiation (TBI) measurement commissioning data using the treatment planning system (TPS) for a wide range of patient separations. Methods: Our institution conducts TBI treatments with an 18MV photon beam at 380cm extended SSD using an AP/PA technique. Currently, the monitor units (MU) per field for patient treatments are determined using a lookup table generated from TMR measurements in a water phantom (75 × 41 × 30.5 cm3). The dose prescribed to an umbilicus midline point at spine level is determined based on patient separation, dose/ field and dose rate/MU. One-dimensional heterogeneous dosemore » calculations from Pinnacle TPS were validated with thermoluminescent dosimeters (TLD) placed in an average adult anthropomorphic phantom and also in-vivo on four patients with large separations. Subsequently, twelve patients with various separations (17–47cm) were retrospectively analyzed. Computed tomography (CT) scans were acquired in the left and right decubitus positions from vertex to knee. A treatment plan for each patient was generated. The ratio of the lookup table MU to the heterogeneous TPS MU was compared. Results: TLD Measurements in the anthropomorphic phantom and large TBI patients agreed with Pinnacle calculated dose within 2.8% and 2%, respectively. The heterogeneous calculation compared to the lookup table agreed within 8.1% (ratio range: 1.014–1.081). A trend of reduced accuracy was observed when patient separation increases. Conclusion: The TPS dose calculation accuracy was confirmed by TLD measurements, showing that Pinnacle can model the extended SSD dose without commissioning a special beam model for the extended SSD geometry. The difference between the lookup table and TPS calculation potentially comes from lack of scatter during commissioning when compared to extreme patient sizes. The observed trend suggests the need for development of a correction factor between the lookup table and TPS dose calculations.« less