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Sample records for calculate dispersion-free blood

  1. Comparison of Dorris-Gray and Schultz methods for the calculation of surface dispersive free energy by inverse gas chromatography.

    Science.gov (United States)

    Shi, Baoli; Wang, Yue; Jia, Lina

    2011-02-11

    Inverse gas chromatography (IGC) is an important technique for the characterization of surface properties of solid materials. A standard method of surface characterization is that the surface dispersive free energy of the solid stationary phase is firstly determined by using a series of linear alkane liquids as molecular probes, and then the acid-base parameters are calculated from the dispersive parameters. However, for the calculation of surface dispersive free energy, generally, two different methods are used, which are Dorris-Gray method and Schultz method. In this paper, the results calculated from Dorris-Gray method and Schultz method are compared through calculating their ratio with their basic equations and parameters. It can be concluded that the dispersive parameters calculated with Dorris-Gray method will always be larger than the data calculated with Schultz method. When the measuring temperature increases, the ratio increases large. Compared with the parameters in solvents handbook, it seems that the traditional surface free energy parameters of n-alkanes listed in the papers using Schultz method are not enough accurate, which can be proved with a published IGC experimental result. © 2010 Elsevier B.V. All rights reserved.

  2. Dispersion relations in loop calculations

    International Nuclear Information System (INIS)

    Kniehl, B.A.

    1996-01-01

    These lecture notes give a pedagogical introduction to the use of dispersion relations in loop calculations. We first derive dispersion relations which allow us to recover the real part of a physical amplitude from the knowledge of its absorptive part along the branch cut. In perturbative calculations, the latter may be constructed by means of Cutkosky's rule, which is briefly discussed. For illustration, we apply this procedure at one loop to the photon vacuum-polarization function induced by leptons as well as to the γf anti-f vertex form factor generated by the exchange of a massive vector boson between the two fermion legs. We also show how the hadronic contribution to the photon vacuum polarization may be extracted from the total cross section of hadron production in e + e - annihilation measured as a function of energy. Finally, we outline the application of dispersive techniques at the two-loop level, considering as an example the bosonic decay width of a high-mass Higgs boson. (author)

  3. Atmospheric dispersion calculations in a low mountain area

    International Nuclear Information System (INIS)

    Schmid, S.

    1987-01-01

    The applicability of the Gaussian model for assessing the short-range environmental exposure from an emission source in a topographically inhomogeneous terrain is tested. An atmospheric dispersion model of general applicability is used, which is based on results of hydrodynamic flow models. Approaches for turbulence and radiation parameterization are tested by means of a vertically one-dimensional flow model. In order to introduce the effects of the topography in the boundary-layer simulations, the three-dimensional mesoscale model (Ulrich) is applied. The two models are verified by way of episode simulation using wind profile measurements. The differences in the models' results are to show the topographic influence. The calculated flow fields serve as input to a randomwalk model applied for calculating ground-level concentration fields in the vicinity of an emission source. The Gaussian model underestimates the pollution under stable conditions. Convectivity conditions may change the effective source hight through vertical effects caused by orography which, depending on the direction of free flow, leads to an increase or decrease of pollutant concentration at ground level. Applying the more complex dispersion model, the concentration maxima under stable conditions are closer to the source by a factor five, and under unstable conditions about one and a half times more remote. (orig./HP) [de

  4. Dispersion parameters: impact on calculated reactor accident consequences

    Energy Technology Data Exchange (ETDEWEB)

    Aldrich, D.C.

    1979-01-01

    Much attention has been given in recent years to the modeling of the atmospheric dispersion of pollutants released from a point source. Numerous recommendations have been made concerning the choice of appropriate dispersion parameters. A series of calculations has been performed to determine the impact of these recommendations on the calculated consequences of large reactor accidents. Results are presented and compared in this paper.

  5. Calculating zeros: Non-equilibrium free energy calculations

    International Nuclear Information System (INIS)

    Oostenbrink, Chris; Gunsteren, Wilfred F. van

    2006-01-01

    Free energy calculations on three model processes with theoretically known free energy changes have been performed using short simulation times. A comparison between equilibrium (thermodynamic integration) and non-equilibrium (fast growth) methods has been made in order to assess the accuracy and precision of these methods. The three processes have been chosen to represent processes often observed in biomolecular free energy calculations. They involve a redistribution of charges, the creation and annihilation of neutral particles and conformational changes. At very short overall simulation times, the thermodynamic integration approach using discrete steps is most accurate. More importantly, reasonable accuracy can be obtained using this method which seems independent of the overall simulation time. In cases where slow conformational changes play a role, fast growth simulations might have an advantage over discrete thermodynamic integration where sufficient sampling needs to be obtained at every λ-point, but only if the initial conformations do properly represent an equilibrium ensemble. From these three test cases practical lessons can be learned that will be applicable to biomolecular free energy calculations

  6. Comparative calculations and validation studies with atmospheric dispersion models

    International Nuclear Information System (INIS)

    Paesler-Sauer, J.

    1986-11-01

    This report presents the results of an intercomparison of different mesoscale dispersion models and measured data of tracer experiments. The types of models taking part in the intercomparison are Gaussian-type, numerical Eulerian, and Lagrangian dispersion models. They are suited for the calculation of the atmospherical transport of radionuclides released from a nuclear installation. For the model intercomparison artificial meteorological situations were defined and corresponding arithmetical problems were formulated. For the purpose of model validation real dispersion situations of tracer experiments were used as input data for model calculations; in these cases calculated and measured time-integrated concentrations close to the ground are compared. Finally a valuation of the models concerning their efficiency in solving the problems is carried out by the aid of objective methods. (orig./HP) [de

  7. Ensemble atmospheric dispersion calculations for decision support systems

    International Nuclear Information System (INIS)

    Borysiewicz, M.; Potempski, S.; Galkowski, A.; Zelazny, R.

    2003-01-01

    This document describes two approaches to long-range atmospheric dispersion of pollutants based on the ensemble concept. In the first part of the report some experiences related to the exercises undertaken under the ENSEMBLE project of the European Union are presented. The second part is devoted to the implementation of mesoscale numerical prediction models RAMS and atmospheric dispersion model HYPACT on Beowulf cluster and theirs usage for ensemble forecasting and long range atmospheric ensemble dispersion calculations based on available meteorological data from NCEO, NOAA (USA). (author)

  8. Interaction of dispersed cubic phases with blood components

    DEFF Research Database (Denmark)

    Bode, J C; Kuntsche, Judith; Funari, S S

    2013-01-01

    The interaction of aqueous nanoparticle dispersions, e.g. based on monoolein/poloxamer 407, with blood components is an important topic concerning especially the parenteral way of administration. Therefore, the influence of human and porcine plasma on dispersed cubic phases was investigated. Part...... activity of cubic phases based on monoolein and poloxamer 188, on soy phosphatidylcholine, glycerol dioleate and polysorbate 80 or the parenteral fat emulsion Lipofundin MCT 20%....

  9. Absorbed dose calculations to blood and blood vessels for internally deposited radionuclides

    International Nuclear Information System (INIS)

    Akabani, G.; Poston, J.W. Sr.

    1992-01-01

    At present, absorbed dose calculations for radionuclides in the human circulatory system use relatively simple models and are restricted in their applications. To determine absorbed doses to the blood and to the surface of the blood vessel wall, Monte Carlo calculations were performed using the code Electron Gamma Shower (EGS4). Absorbed doses were calculated for the blood and the blood vessel wall (lumen) for different blood vessel sizes. The radionuclides chosen for this study were those commonly used in nuclear medicine. No diffusion of the radionuclide into the blood vessel was or cross fire between blood vessels was assumed. Results are useful in assessing the doses to blood and blood vessel walls for different nuclear medicine procedures

  10. Absorbed dose calculations to blood and blood vessels for internally deposited radionuclides

    International Nuclear Information System (INIS)

    Akabani, G.; Poston, J.W.

    1991-05-01

    At present, absorbed dose calculations for radionuclides in the human circulatory system used relatively simple models and are restricted in their applications. To determine absorbed doses to the blood and to the surface of the blood vessel wall, EGS4 Monte Carlo calculations were performed. Absorbed doses were calculated for the blood and the blood vessel wall (lumen) for different blood vessels sizes. The radionuclides chosen for this study were those commonly used in nuclear medicine. No diffusion of the radionuclide into the blood vessel was assumed nor cross fire between vessel was assumed. Results are useful in assessing the dose in blood and blood vessel walls for different nuclear medicine procedures. 6 refs., 6 figs., 5 tabs

  11. Calculation of molecular free energies in classical potentials

    International Nuclear Information System (INIS)

    Farhi, Asaf; Singh, Bipin

    2016-01-01

    Free energies of molecules can be calculated by quantum chemistry computations or by normal mode classical calculations. However, the first can be computationally impractical for large molecules and the second is based on the assumption of harmonic dynamics. We present a novel, accurate and complete calculation of molecular free energies in standard classical potentials. In this method we transform the molecule by relaxing potential terms which depend on the coordinates of a group of atoms in that molecule and calculate the free energy difference associated with the transformation. Then, since the transformed molecule can be treated as non-interacting systems, the free energy associated with these atoms is analytically or numerically calculated. This two-step calculation can be applied to calculate free energies of molecules or free energy difference between (possibly large) molecules in a general environment. We demonstrate the method in free energy calculations for methanethiol and butane molecules in vacuum and solvent. We suggest the potential application of free energy calculation of chemical reactions in classical molecular simulations. (paper)

  12. Black hole radiation with modified dispersion relation in tunneling paradigm: free-fall frame

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Peng; Yang, Haitang; Ying, Shuxuan [Sichuan University, Center for Theoretical Physics, College of Physical Science and Technology, Chengdu (China)

    2016-01-15

    Due to the exponential high gravitational red shift near the event horizon of a black hole, it might appear that the Hawking radiation would be highly sensitive to some unknown high energy physics. To study the effects of any unknown physics at the Planck scale on the Hawking radiation, the dispersive field theory models have been proposed, which are variations of Unruh's sonic black hole analogy. In this paper, we use the Hamilton-Jacobi method to investigate the dispersive field theory models. The preferred frame is the free-fall frame of the black hole. The dispersion relation adopted agrees with the relativistic one at low energy but is modified near the Planck mass m{sub p}. The corrections to the Hawking temperature are calculated for massive and charged particles to O(m{sub p}{sup -2}) and neutral and massless particles with λ = 0 to all orders. The Hawking temperature of radiation agrees with the standard one at the leading order. After the spectrum of radiation near the horizon is obtained, we use the brick wall model to compute the thermal entropy of a massless scalar field near the horizon of a 4D spherically symmetric black hole and a 2D one. Finally, the luminosity of a Schwarzschild black hole is calculated by using the geometric optics approximation. (orig.)

  13. Good Practices in Free-energy Calculations

    Science.gov (United States)

    Pohorille, Andrew; Jarzynski, Christopher; Chipot, Christopher

    2013-01-01

    As access to computational resources continues to increase, free-energy calculations have emerged as a powerful tool that can play a predictive role in drug design. Yet, in a number of instances, the reliability of these calculations can be improved significantly if a number of precepts, or good practices are followed. For the most part, the theory upon which these good practices rely has been known for many years, but often overlooked, or simply ignored. In other cases, the theoretical developments are too recent for their potential to be fully grasped and merged into popular platforms for the computation of free-energy differences. The current best practices for carrying out free-energy calculations will be reviewed demonstrating that, at little to no additional cost, free-energy estimates could be markedly improved and bounded by meaningful error estimates. In energy perturbation and nonequilibrium work methods, monitoring the probability distributions that underlie the transformation between the states of interest, performing the calculation bidirectionally, stratifying the reaction pathway and choosing the most appropriate paradigms and algorithms for transforming between states offer significant gains in both accuracy and precision. In thermodynamic integration and probability distribution (histogramming) methods, properly designed adaptive techniques yield nearly uniform sampling of the relevant degrees of freedom and, by doing so, could markedly improve efficiency and accuracy of free energy calculations without incurring any additional computational expense.

  14. Relative accuracy of the BD Logic and FreeStyle blood glucose meters.

    Science.gov (United States)

    2007-04-01

    The BD Logic((R)) (Becton, Dickinson and Co., Franklin Lakes, NJ) and FreeStyle((R)) (Abbott Diabetes Care, Alameda, CA) meters are used to transmit data directly to insulin pumps for calculation of insulin doses and to calibrate continuous glucose sensors as well as to monitor blood glucose levels. The accuracy of the two meters was evaluated in two inpatient studies conducted by the Diabetes Research in Children Network (DirecNet). In both studies, meter glucose measurements made with either venous or capillary blood were compared with reference glucose measurements made by the DirecNet Central Laboratory at the University of Minnesota using a hexokinase enzymatic method. The BD Logic tended to read lower than the laboratory reference regardless of whether venous (median difference = -9 mg/dL) or capillary blood (median difference = -7 mg/dL) was used. This resulted in lower accuracy of the BD Logic compared with the FreeStyle meter based on the median relative absolute difference (RAD) for both venous blood (median RAD, 9% vs. 5%, P blood (median RAD, 11% vs. 6%, P = 0.008). The greatest discrepancy in the performance of the two meters was at higher reference glucose values. Accuracy was not significantly different when the reference was < or = 70 mg/dL. The BD Logic meter is less accurate than the FreeStyle meter.

  15. Calculation of 3-D free electron laser gain: Comparison with simulation and generalization to elliptical cross section

    International Nuclear Information System (INIS)

    Chin, Yong Ho; Kim, Kwang-Je; Xie, Ming.

    1992-08-01

    In the previous paper, we have derived a dispersion relation for the free electron laser (FEL) gain in the exponential regime taking account the diffraction and electron's betatron oscillation. Here, we compare the growth rates obtained by solving the dispersion relation with those obtained by simulation calculation for the waterbag and the Gaussian models for the electron's transverse phase space distribution. The agreement is found to be good except for the limiting case where the Rayleigh length is much longer than the gain length (1-D limit). We also generalize the analysis to the case where the electron beam cross section is elliptical as is usually the case in storage rings, and derive the first-order dispersion relation

  16. Guidelines for the analysis of free energy calculations.

    Science.gov (United States)

    Klimovich, Pavel V; Shirts, Michael R; Mobley, David L

    2015-05-01

    Free energy calculations based on molecular dynamics simulations show considerable promise for applications ranging from drug discovery to prediction of physical properties and structure-function studies. But these calculations are still difficult and tedious to analyze, and best practices for analysis are not well defined or propagated. Essentially, each group analyzing these calculations needs to decide how to conduct the analysis and, usually, develop its own analysis tools. Here, we review and recommend best practices for analysis yielding reliable free energies from molecular simulations. Additionally, we provide a Python tool, alchemical-analysis.py, freely available on GitHub as part of the pymbar package (located at http://github.com/choderalab/pymbar), that implements the analysis practices reviewed here for several reference simulation packages, which can be adapted to handle data from other packages. Both this review and the tool covers analysis of alchemical calculations generally, including free energy estimates via both thermodynamic integration and free energy perturbation-based estimators. Our Python tool also handles output from multiple types of free energy calculations, including expanded ensemble and Hamiltonian replica exchange, as well as standard fixed ensemble calculations. We also survey a range of statistical and graphical ways of assessing the quality of the data and free energy estimates, and provide prototypes of these in our tool. We hope this tool and discussion will serve as a foundation for more standardization of and agreement on best practices for analysis of free energy calculations.

  17. Calculating Free Energies Using Average Force

    Science.gov (United States)

    Darve, Eric; Pohorille, Andrew; DeVincenzi, Donald L. (Technical Monitor)

    2001-01-01

    A new, general formula that connects the derivatives of the free energy along the selected, generalized coordinates of the system with the instantaneous force acting on these coordinates is derived. The instantaneous force is defined as the force acting on the coordinate of interest so that when it is subtracted from the equations of motion the acceleration along this coordinate is zero. The formula applies to simulations in which the selected coordinates are either unconstrained or constrained to fixed values. It is shown that in the latter case the formula reduces to the expression previously derived by den Otter and Briels. If simulations are carried out without constraining the coordinates of interest, the formula leads to a new method for calculating the free energy changes along these coordinates. This method is tested in two examples - rotation around the C-C bond of 1,2-dichloroethane immersed in water and transfer of fluoromethane across the water-hexane interface. The calculated free energies are compared with those obtained by two commonly used methods. One of them relies on determining the probability density function of finding the system at different values of the selected coordinate and the other requires calculating the average force at discrete locations along this coordinate in a series of constrained simulations. The free energies calculated by these three methods are in excellent agreement. The relative advantages of each method are discussed.

  18. Carbon-free Solid Dispersion LiCoO2 Redox Couple Characterization and Electrochemical Evaluation for All Solid Dispersion Redox Flow Batteries

    International Nuclear Information System (INIS)

    Qi, Zhaoxiang; Liu, Aaron L.; Koenig, Gary M.

    2017-01-01

    Highlights: • LiCoO 2 particles can be cycled in carbon-free and binder-free coin cells. • A carbon-free LiCoO 2 suspension is electrochemically oxidized and reduced. • Comparable size LiCoO 2 and Li 4 Ti 5 O 12 suspensions have similar rheological properties. • First demonstration of redox couples with solid suspensions for both electrodes. - Abstract: Semi-solid flow batteries have been reported to have among the highest energy densities for redox flow batteries, however, they rely on percolated carbon networks which increase the electrolyte viscosity significantly. We report the first demonstration of carbon-free redox flow couples comprised of dispersed lithium-ion battery active material suspensions, with sub-micrometer LiCoO 2 (LCO) particles at the cathode and Li 4 Ti 5 O 12 (LTO) particles at the anode. Both electrochemical and rheological properties of the LCO suspensions are reported and compared to previous reports for LTO dispersed electrochemical redox couples. An LTO anode and LCO cathode full cell was constructed and reversible electrochemical redox reaction of the dispersed particles was successfully demonstrated. This carbon-free dispersed lithium-ion active material full cell provides a proof-of-concept for a system that lies between the relatively high viscosity semi-solid flow cells with percolated carbon networks and the relatively low energy density conventional flow cells comprised of dissolved transition metals, providing a system for future study of the trade-off between energy density and viscosity for electrochemical flow cells that rely on solid active materials.

  19. Combination syringe provides air-free blood samples

    Science.gov (United States)

    Pool, S. L.

    1970-01-01

    Standard syringe and spinal needle are combined in unique manner to secure air-free blood samples. Combination syringe obtains air free samples because air bubbles become insignificant when samples greater than 1 cc are drawn.

  20. The effect of polymeric excipients on the physical properties and performance of amorphous dispersions: Part I, free volume and glass transition.

    Science.gov (United States)

    Li, Jinjiang; Zhao, Junshu; Tao, Li; Wang, Jennifer; Waknis, Vrushali; Pan, Duohai; Hubert, Mario; Raghavan, Krishnaswamy; Patel, Jatin

    2015-02-01

    To investigate the structural effect of polymeric excipients on the behavior of free volume of drug-polymer dispersions in relation to glass transition. Two drugs (indomethacin and ketoconazole) were selected to prepare amorphous dispersions with PVP, PVPVA, HPC, and HPMCAS through spray drying. The physical attributes of the dispersions were characterized using SEM and PXRD. The free volume (hole-size) of the dispersions along with drugs and polymers was measured using positron annihilation lifetime spectroscopy (PALS). Their glass transition temperatures (Tgs) were determined using DSC and DMA. FTIR spectra were recorded to identify hydrogen bonding in the dispersions. The chain structural difference-flexible (PVP and PVPVA) vs. inflexible (HPC and HPMCAS)-significantly impacts the free volume and Tgs of the dispersions as well as their deviation from ideality. Relative to Tg, free volume seems to be a better measure of hydrogen bonding interaction for the dispersions of PVP, HPC, and HPMCAS. The free volume of polymers and their dispersions in general appears to be related to their conformations in solution. Both the backbone chain rigidity of polymers as well as drug-polymer interaction can impact the free volume and glass transition behaviors of the dispersions.

  1. Methods for calculating population dose from atmospheric dispersion of radioactivity

    Energy Technology Data Exchange (ETDEWEB)

    Cohen, B L; Jow, H N; Lee, I S [Pittsburgh Univ., PA (USA)

    1978-06-01

    Curves are computed from which population dose (man-rem) due to dispersal of radioactivity from a point source can be calculated in the gaussian plume model by simple multiplication, and methods of using them and their limitations are considered. Illustrative examples are presented.

  2. Subjective Organization Calculator for Free Recall

    Directory of Open Access Journals (Sweden)

    Olesya Senkova

    2015-11-01

    Full Text Available The free recall measure has an advantage over other memory measures because the free recall measure can provide organization measures, which can reveal the strategies participants used to maximize recall. For instance, even when a study list does not show a clear organizational scheme, recall outputs are often far from random, evidenced by participants recalling the same two or more items together repeatedly across multiple test trials. Unfortunately, computing organizational measures is laborious. The present article introduces a calculator to compute subjective organization (SO measures. The calculator is based on a popular platform accessible to most researchers and is designed to compute commonly used SO measures for each participant.

  3. Blood ketone response to norepinephrine-induced free fatty acid in diabetes

    Energy Technology Data Exchange (ETDEWEB)

    Blackard, W G; Omori, Yoshiaki

    1963-04-18

    During 90-minute norepinephrine infusions, blood free fatty acid and ketone responses of Japanese nondiabetic and diabetic subjects were determined. Nonobese diabetic subjects with and without fasting hyperglycemia demonstrated significantly greater blood ketone elevations than nondiabetics. An inverse correlation between obesity and blood ketone response to nonrepinephrine was observed in diabetics. This correlation could not be attributed to varying degrees of fasting hyperglycemia or free fatty acid elevation. Nonobese diabetics with mild fasting hyperglycemia (90 to 150 mg%) exhibited an unexpected greater increase in blood ketones than nonobese diabetics with moderate fasting hyperglycemia (150 to 250 mg%). Differences in free fatty acid elevations were not responsible for this apparent paradox. The magnitude of the hyperketonemic response, though dependent on free fatty elevation, seemed more sensitive to the degree of obesity and the fasting blood glucose level. Fractional ketone body measurements attributed the blood ketone elevations predominantly to ..beta..-hydroxybutyric acid increases. 43 references, 6 figures, 1 table.

  4. Calculation of the dispersion-dipole coefficients for interactions between H, He, and H2

    International Nuclear Information System (INIS)

    Bishop, D.M.; Pipin, J.

    1993-01-01

    Collisions between atoms and molecules create an induced dipole moment which, at long range separations, stems, in part, from the van der Waals interactions between the colliding species. This contribution is known as the dispersion dipole moment and is of the order R -7 , where R is the separation between particles. Although there have been several approximate calculations of the dispersion-dipole coefficients which govern this contribution, and are the counterparts to the van der Waals dispersion-energy coefficients, there have been few ab initio calculations. In this article we present highly accurate results, based on explicitly electron-correlated wave functions, for the dispersion-dipole coefficients pertaining to interactions between pairs chosen from H, He, and H 2 . We also obtain values with some of the currently used approximate formulas. A comparison shows that these values differ, in general, by a significant amount (∼20--∼40 %) from the accurate ones. We also tabulate values of the dipole--dipole-quadrupole polarizability tensor (B) for imaginary frequency (iω) for a range of frequencies appropriate to a 64-point Gauss--Legendre quadrature for H, He, and H 2 . These values were used in certain numerical integrations we made to verify our original results which had been obtained by analytic integration---they may, however, be useful in other contexts. For H--H 2 and H 2 --H 2 , these are the only ab initio calculations of the dispersion-dipole coefficients of which we are aware

  5. Photon Dispersion in a Supernova Core

    OpenAIRE

    Kopf, A.; Raffelt, G.

    1997-01-01

    While the photon forward-scattering amplitude on free magnetic dipoles (e.g. free neutrons) vanishes, the nucleon magnetic moments still contribute significantly to the photon dispersion relation in a supernova (SN) core where the nucleon spins are not free due to their interaction. We study the frequency dependence of the relevant spin susceptibility in a toy model with only neutrons which interact by one-pion exchange. Our approach amounts to calculating the photon absorption rate from the ...

  6. [P wave dispersion increased in childhood depending on blood pressure, weight, height, and cardiac structure and function].

    Science.gov (United States)

    Chávez-González, Elibet; González-Rodríguez, Emilio; Llanes-Camacho, María Del Carmen; Garí-Llanes, Merlin; García-Nóbrega, Yosvany; García-Sáez, Julieta

    2014-01-01

    Increased P wave dispersion are identified as a predictor of atrial fibrillation. There are associations between hypertension, P wave dispersion, constitutional and echocardiographic variables. These relationships have been scarcely studied in pediatrics. The aim of this study was to determine the relationship between P wave dispersion, blood pressure, echocardiographic and constitutional variables, and determine the most influential variables on P wave dispersion increases in pediatrics. In the frame of the PROCDEC II project, children from 8 to 11 years old, without known heart conditions were studied. Arterial blood pressure was measured in all the children; a 12-lead surface electrocardiogram and an echocardiogram were done as well. Left ventricular mass index mean values for normotensive (25.91±5.96g/m(2.7)) and hypertensive (30.34±8.48g/m(2.7)) showed significant differences P=.000. When we add prehypertensive and hypertensive there are 50.38% with normal left ventricular mass index and P wave dispersion was increased versus 13.36% of normotensive. Multiple regression demonstrated that the mean blood pressure, duration of A wave of mitral inflow, weight and height have a value of r=0.88 as related to P wave dispersion. P wave dispersion is increased in pre- and hypertensive children compared to normotensive. There are pre- and hypertensive patients with normal left ventricular mass index and increased P wave dispersion. Mean arterial pressure, duration of the A wave of mitral inflow, weight and height are the variables with the highest influence on increased P wave dispersion. Copyright © 2013 Instituto Nacional de Cardiología Ignacio Chávez. Published by Masson Doyma México S.A. All rights reserved.

  7. Iron -chromium alloys and free surfaces: from ab initio calculations to thermodynamic modeling

    International Nuclear Information System (INIS)

    Levesque, M.

    2010-11-01

    Ferritic steels possibly strengthened by oxide dispersion are candidates as structural materials for generation IV and fusion nuclear reactors. Their use is limited by incomplete knowledge of the iron-chromium phase diagram at low temperatures and of the phenomena inducing preferential segregation of one element at grain boundaries or at surfaces. In this context, this work contributes to the multi-scale study of the model iron-chromium alloy and their free surfaces by numerical simulations. This study begins with ab initio calculations of properties related to the mixture of atoms of iron and chromium. We highlight complex dependency of the magnetic moments of the chromium atoms on their local chemical environment. Surface properties are also proving sensitive to magnetism. This is the case of impurity segregation of chromium in iron and of their interactions near the surface. In a second step, we construct a simple energy model for high numerical efficiency. It is based on pair interactions on a rigid lattice to which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that we compare to Monte Carlo simulations. The last step of our work is to introduce free surfaces in our model. We then study the effect of ab initio calculated bulk and surface properties on surface segregation.Finally, we calculate segregation isotherms. We therefore propose an evolution model of surface composition of iron-chromium alloys as a function of bulk composition. which are given local chemical environment and temperature dependencies. With this model, we reproduce the ab initio results at zero temperature and experimental results at high temperature. We also deduce the solubility limits at all intermediate temperatures with mean field approximations that

  8. The simulation of solute transport: An approach free of numerical dispersion

    International Nuclear Information System (INIS)

    Carrera, J.; Melloni, G.

    1987-01-01

    The applicability of most algorithms for simulation of solute transport is limited either by instability or by numerical dispersion, as seen by a review of existing methods. A new approach is proposed that is free of these two problems. The method is based on the mixed Eulerian-Lagrangian formulation of the mass-transport problem, thus ensuring stability. Advection is simulated by a variation of reverse-particle tracking that avoids the accumulation of interpolation errors, thus preventing numerical dispersion. The algorithm has been implemented in a one-dimensional code. Excellent results are obtained, in comparison with an analytical solution. 36 refs., 14 figs., 1 tab

  9. A Python tool to set up relative free energy calculations in GROMACS.

    Science.gov (United States)

    Klimovich, Pavel V; Mobley, David L

    2015-11-01

    Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free energy calculations are a particular challenge for several reasons, including the problem of finding a common substructure and mapping the transformation to be applied. Here we present a tool, alchemical-setup.py, that automatically generates all the input files needed to perform relative solvation and binding free energy calculations with the MD package GROMACS. When combined with Lead Optimization Mapper (LOMAP; Liu et al. in J Comput Aided Mol Des 27(9):755-770, 2013), recently developed in our group, alchemical-setup.py allows fully automated setup of relative free energy calculations in GROMACS. Taking a graph of the planned calculations and a mapping, both computed by LOMAP, our tool generates the topology and coordinate files needed to perform relative free energy calculations for a given set of molecules, and provides a set of simulation input parameters. The tool was validated by performing relative hydration free energy calculations for a handful of molecules from the SAMPL4 challenge (Mobley et al. in J Comput Aided Mol Des 28(4):135-150, 2014). Good agreement with previously published results and the straightforward way in which free energy calculations can be conducted make alchemical-setup.py a promising tool for automated setup of relative solvation and binding free energy calculations.

  10. Calculated temperature dependence of elastic constants and phonon dispersion of hcp and bcc beryllium

    Science.gov (United States)

    Hahn, Steven; Arapan, Sergiu; Harmon, Bruce; Eriksson, Olle

    2011-03-01

    Conventional first principle methods for calculating lattice dynamics are unable to calculate high temperature thermophysical properties of materials containing modes that are entropically stabilized. In this presentation we use a relatively new approach called self-consistent ab initio lattice dynamics (SCAILD) to study the hcp to bcc transition (1530 K) in beryllium. The SCAILD method goes beyond the harmonic approximation to include phonon-phonon interactions and produces a temperature-dependent phonon dispersion. In the high temperature bcc structure, phonon-phonon interactions dynamically stabilize the N-point phonon. Fits to the calculated phonon dispersion were used to determine the temperature dependence of the elastic constants in the hcp and bcc phases. Work at the Ames Laboratory was supported by the Department of Energy-Basic Energy Sciences under Contract No. DE-AC02-07CH11358.

  11. Channel Capacity Calculation at Large SNR and Small Dispersion within Path-Integral Approach

    Science.gov (United States)

    Reznichenko, A. V.; Terekhov, I. S.

    2018-04-01

    We consider the optical fiber channel modelled by the nonlinear Shrödinger equation with additive white Gaussian noise. Using Feynman path-integral approach for the model with small dispersion we find the first nonzero corrections to the conditional probability density function and the channel capacity estimations at large signal-to-noise ratio. We demonstrate that the correction to the channel capacity in small dimensionless dispersion parameter is quadratic and positive therefore increasing the earlier calculated capacity for a nondispersive nonlinear optical fiber channel in the intermediate power region. Also for small dispersion case we find the analytical expressions for simple correlators of the output signals in our noisy channel.

  12. Dispersion-corrected first-principles calculation of terahertz vibration, and evidence for weak hydrogen bond formation

    Science.gov (United States)

    Takahashi, Masae; Ishikawa, Yoichi; Ito, Hiromasa

    2013-03-01

    A weak hydrogen bond (WHB) such as CH-O is very important for the structure, function, and dynamics in a chemical and biological system WHB stretching vibration is in a terahertz (THz) frequency region Very recently, the reasonable performance of dispersion-corrected first-principles to WHB has been proven. In this lecture, we report dispersion-corrected first-principles calculation of the vibrational absorption of some organic crystals, and low-temperature THz spectral measurement, in order to clarify WHB stretching vibration. The THz frequency calculation of a WHB crystal has extremely improved by dispersion correction. Moreover, the discrepancy in frequency between an experiment and calculation and is 10 1/cm or less. Dispersion correction is especially effective for intermolecular mode. The very sharp peak appearing at 4 K is assigned to the intermolecular translational mode that corresponds to WHB stretching vibration. It is difficult to detect and control the WHB formation in a crystal because the binding energy is very small. With the help of the latest intense development of experimental and theoretical technique and its careful use, we reveal solid-state WHB stretching vibration as evidence for the WHB formation that differs in respective WHB networks The research was supported by the Ministry of Education, Culture, Sports, Science and Technology of Japan (Grant No. 22550003).

  13. Dispersion calculation method based on S-transform and coordinate rotation for Love channel waves with two components

    Science.gov (United States)

    Feng, Lei; Zhang, Yugui

    2017-08-01

    Dispersion analysis is an important part of in-seam seismic data processing, and the calculation accuracy of the dispersion curve directly influences pickup errors of channel wave travel time. To extract an accurate channel wave dispersion curve from in-seam seismic two-component signals, we proposed a time-frequency analysis method based on single-trace signal processing; in addition, we formulated a dispersion calculation equation, based on S-transform, with a freely adjusted filter window width. To unify the azimuth of seismic wave propagation received by a two-component geophone, the original in-seam seismic data undergoes coordinate rotation. The rotation angle can be calculated based on P-wave characteristics, with high energy in the wave propagation direction and weak energy in the vertical direction. With this angle acquisition, a two-component signal can be converted to horizontal and vertical directions. Because Love channel waves have a particle vibration track perpendicular to the wave propagation direction, the signal in the horizontal and vertical directions is mainly Love channel waves. More accurate dispersion characters of Love channel waves can be extracted after the coordinate rotation of two-component signals.

  14. Integral method for the calculation of Hawking radiation in dispersive media. I. Symmetric asymptotics

    Science.gov (United States)

    Robertson, Scott; Leonhardt, Ulf

    2014-11-01

    Hawking radiation has become experimentally testable thanks to the many analog systems which mimic the effects of the event horizon on wave propagation. These systems are typically dominated by dispersion and give rise to a numerically soluble and stable ordinary differential equation only if the rest-frame dispersion relation Ω2(k ) is a polynomial of relatively low degree. Here we present a new method for the calculation of wave scattering in a one-dimensional medium of arbitrary dispersion. It views the wave equation as an integral equation in Fourier space, which can be solved using standard and efficient numerical techniques.

  15. Accurate calculation of conformational free energy differences in explicit water: the confinement-solvation free energy approach.

    Science.gov (United States)

    Esque, Jeremy; Cecchini, Marco

    2015-04-23

    The calculation of the free energy of conformation is key to understanding the function of biomolecules and has attracted significant interest in recent years. Here, we present an improvement of the confinement method that was designed for use in the context of explicit solvent MD simulations. The development involves an additional step in which the solvation free energy of the harmonically restrained conformers is accurately determined by multistage free energy perturbation simulations. As a test-case application, the newly introduced confinement/solvation free energy (CSF) approach was used to compute differences in free energy between conformers of the alanine dipeptide in explicit water. The results are in excellent agreement with reference calculations based on both converged molecular dynamics and umbrella sampling. To illustrate the general applicability of the method, conformational equilibria of met-enkephalin (5 aa) and deca-alanine (10 aa) in solution were also analyzed. In both cases, smoothly converged free-energy results were obtained in agreement with equilibrium sampling or literature calculations. These results demonstrate that the CSF method may provide conformational free-energy differences of biomolecules with small statistical errors (below 0.5 kcal/mol) and at a moderate computational cost even with a full representation of the solvent.

  16. A Pearson VII distribution function for fast calculation of dechanneling and angular dispersion of beams

    International Nuclear Information System (INIS)

    Shao Lin; Peng Luohan

    2009-01-01

    Although multiple scattering theories have been well developed, numerical calculation is complicated and only tabulated values have been available, which has caused inconvenience in practical use. We have found that a Pearson VII distribution function can be used to fit Lugujjo and Mayer's probability curves in describing the dechanneling phenomenon in backscattering analysis, over a wide range of disorder levels. Differentiation of the obtained function gives another function to calculate angular dispersion of the beam in the frameworks by Sigmund and Winterbon. The present work provides an easy calculation of both dechanneling probability and angular dispersion for any arbitrary combination of beam and target having a reduced thickness ≥0.6, which can be implemented in modeling of channeling spectra. Furthermore, we used a Monte Carlo simulation program to calculate the deflection probability and compared them with previously tabulated data. A good agreement was reached.

  17. Measurement of the ultrasound attenuation and dispersion in whole human blood and its components from 0-70 MHz.

    Science.gov (United States)

    Treeby, Bradley E; Zhang, Edward Z; Thomas, Alison S; Cox, Ben T

    2011-02-01

    The ultrasound attenuation coefficient and dispersion from 0-70 MHz in whole human blood and its components (red blood cells and plasma) at 37°C is reported. The measurements are made using a fixed path substitution technique that exploits optical mechanisms for the generation and detection of ultrasound. This allows the measurements to cover a broad frequency range with a single source and receiver. The measured attenuation coefficient and dispersion in solutions of red blood cells and physiological saline for total haemoglobin concentrations of 10, 15 and 20 g/dL are presented. The attenuation coefficient and dispersion in whole human blood taken from four healthy volunteers by venipuncture is also reported. The power law dependence of the attenuation coefficient is shown to vary across the measured frequency range. This is due to the varying frequency dependence of the different mechanisms responsible for the attenuation. The attenuation coefficient measured at high frequencies is found to be significantly higher than that predicted by historical power law parameters. A review of the attenuation mechanisms in blood along with previously reported experimental measurements is given. Values for the sound speed and density in the tested samples are also presented. Copyright © 2011 World Federation for Ultrasound in Medicine & Biology. Published by Elsevier Inc. All rights reserved.

  18. Calculation of phonon dispersion in carbon nanotubes using a continuum-atomistic finite element approach

    Directory of Open Access Journals (Sweden)

    Michael J. Leamy

    2011-12-01

    Full Text Available Dispersion calculations are presented for cylindrical carbon nanotubes using a manifold-based continuum-atomistic finite element formulation combined with Bloch analysis. The formulated finite elements allow any (n,m chiral nanotube, or mixed tubes formed by periodically-repeating heterojunctions, to be examined quickly and accurately using only three input parameters (radius, chiral angle, and unit cell length and a trivial structured mesh, thus avoiding the tedious geometry generation and energy minimization tasks associated with ab initio and lattice dynamics-based techniques. A critical assessment of the technique is pursued to determine the validity range of the resulting dispersion calculations, and to identify any dispersion anomalies. Two small anomalies in the dispersion curves are documented, which can be easily identified and therefore rectified. They include difficulty in achieving a zero energy point for the acoustic twisting phonon, and a branch veering in nanotubes with nonzero chiral angle. The twisting mode quickly restores its correct group velocity as wavenumber increases, while the branch veering is associated with a rapid exchange of eigenvectors at the veering point, which also lessens its impact. By taking into account the two noted anomalies, accurate predictions of acoustic and low-frequency optical branches can be achieved out to the midpoint of the first Brillouin zone.

  19. Development of Bi-base high-temperature Pb-free solders with second-phase dispersion: Thermodynamic calculation, microstructure, and interfacial reaction

    Science.gov (United States)

    Takaku, Yoshikazu; Ohnuma, Ikuo; Kainuma, Ryosuke; Yamada, Yasushi; Yagi, Yuji; Nishibe, Yuji; Ishida, Kiyohito

    2006-11-01

    Bismuth and its alloys are candidates for Pb-free high-temperature solders that can be substituted for conventional Pb-rich Pb-Sn solders (melting point (mp) = 573 583 K). However, inferior properties such as brittleness and weak bonding strength should be improved for practical use. To that end, BiCu-X (X=Sb, Sn, and Zn) Pb-free high-temperature solders are proposed. Miscibility gaps in liquid BiCu-X alloys were surveyed using the thermodynamic database ADAMIS (alloy database for micro-solders), and compositions of the BiCu-X solders were designed on the basis of calculation. In-situ composite solders that consist of a Bi-base matrix with fine intermetallic compound (IMC) particles were produced by gas-atomizing and melt-spinning methods. The interfacial reaction between in-situ composite solders and Cu or Ni substrates was investigated. The IMCs at the interface formed a thin, uniform layer, which is an appropriate morphology for a reliable solder joint.

  20. QT interval and dispersion in drug-free anorexia nervosa adolescents: a case control study.

    Science.gov (United States)

    Bomba, Monica; Tremolizzo, Lucio; Corbetta, Fabiola; Nicosia, Franco; Lanfranconi, Francesca; Poggioli, Gianni; Goulene, Karine; Stramba-Badiale, Marco; Conti, Elisa; Neri, Francesca; Nacinovich, Renata

    2017-11-16

    Long QT values have been reported in patients with anorexia nervosa of the restricting type (ANr) potentially increasing the risk of fatal arrhythmia, especially if psychotropic drug treatment is required. Nevertheless, the previous studies on this topic are biased by drug exposure, long disease durations, and small sample sizes. This study is aimed at assessing QTc and QTcd values in ANr adolescents with recent onset and drug free, as compared to subjects affected by psychiatric disorders other than ANr. We evaluated QTc and its dispersion (QTcd) in a population of 77 drug-free ANr female adolescents and compared to an equal number of healthy controls (H-CTRL) and pathological controls (P-CTRL, mixed psychiatric disorders). The QT determination was performed on a standard simultaneous 12-lead ECG in blind by a single experienced investigator. QTc was calculated by the Bazett's formula and QTcd was determined as the difference between the maximum and minimum QTc intervals in different leads. Only for ANr patients, clinico-demographic data, hormones, and electrolytes were obtained. QTc was slightly reduced in ANr patients (27.7 ms, studies are needed to understand if the previously reported increase might be related to other associated chronic disorders, such as hormonal or electrolyte imbalance.

  1. Mechanical Calculations on U-Mo Dispersion fuel plates with MAIA

    International Nuclear Information System (INIS)

    Marelle, V.; Huet, F.; Lemoine, P.

    2005-01-01

    CEA has developed a 2D thermo-mechanical code, called MAIA, for modelling the behaviour of U-Mo dispersion fuel. MAIA uses a finite element method for the resolution of the thermal and mechanical problems. Physical models, issued of the DOE-ANL code PLATE, evaluate the fission products swelling and the volume fraction of the interaction between U-Mo and Al. They allow establishing strains in the meat imposed as loading for the mechanical calculation. MAIA has been validated on the irradiations IRIS 1 and RERTR-3 and a rather good agreement is obtained with post irradiation examinations. MAIA is used to calculate the last irradiation of the French UMo group, IRIS 2. MAIA predicts a maximum temperature of 112 deg. C and meat swelling of 16%. Mechanical calculations are finally performed to evaluate the sensitivity to some mechanical hypotheses such as constitutive laws and the way the meat swelling is applied. (author)

  2. The role of poly(methacrylic acid) conformation on dispersion behavior of nano TiO2 powder

    Science.gov (United States)

    Singh, Bimal P.; Nayak, Sasmita; Samal, Samata; Bhattacharjee, Sarama; Besra, Laxmidhar

    2012-02-01

    To exploit the advantages of nanoparticles for various applications, controlling the dispersion and agglomeration is of paramount importance. Agglomeration and dispersion behavior of titanium dioxide (TiO2) nanoparticles was investigated using electrokinetic and surface chemical properties. Nanoparticles are generally stabilized by the adsorption of a dispersant (polyelectrolyte) layer around the particle surface and in this connection ammonium salt of polymethacrylic acid (Darvan C) was used as dispersant to stabilize the suspension. The dosages of polyelectrolyte were optimized to get best dispersion stability by techniques namely particle charge detector (13.75 mg/g) and adsorption (14.57 mg/g). The surface charge of TiO2 particles changed significantly in presence of dispersant Darvan C and isoelectric point (iep) shifted significantly towards lower pH from 5.99 to 3.37. The shift in iep has been quantified in terms of free energy of interaction between the surface sites of TiO2 and the adsorbing dispersant Darvan C. Free energies of adsorption were calculated by electrokinetic data (-9.8 RT unit) and adsorption isotherms (-10.56 RT unit), which corroborated well. The adsorption isotherms are of typical Langmuir type and employed for calculation of free energy. The results indicated that adsorption occurs mainly through electrostatic interactions between the dispersant molecule and the TiO2 surface apart from hydrophobic interactions.

  3. Calculation of the surface free energy of fcc copper nanoparticles

    International Nuclear Information System (INIS)

    Jia Ming; Lai Yanqing; Tian Zhongliang; Liu Yexiang

    2009-01-01

    Using molecular dynamics simulations with the modified analytic embedded-atom method we calculate the Gibbs free energy and surface free energy for fcc Cu bulk, and further obtain the Gibbs free energy of nanoparticles. Based on the Gibbs free energy of nanoparticles, we have investigated the heat capacity of copper nanoparticles. Calculation results indicate that the Gibbs free energy and the heat capacity of nanoparticles can be divided into two parts: bulk quantity and surface quantity. The molar heat capacity of the bulk sample is lower compared with the molar heat capacity of nanoparticles, and this difference increases with the decrease in the particle size. It is also observed that the size effect on the thermodynamic properties of Cu nanoparticles is not really significant until the particle is less than about 20 nm. It is the surface atoms that decide the size effect on the thermodynamic properties of nanoparticles

  4. Calculation simulation of equivalent irradiation swelling for dispersion nuclear fuel

    International Nuclear Information System (INIS)

    Cai Wei; Zhao Yunmei; Gong Xin; Ding Shurong; Huo Yongzhong

    2015-01-01

    The dispersion nuclear fuel was regarded as a kind of special particle composites. Assuming that the fuel particles are periodically distributed in the dispersion nuclear fuel meat, the finite element model to calculate its equivalent irradiation swelling was developed with the method of computational micro-mechanics. Considering irradiation swelling in the fuel particles and the irradiation hardening effect in the metal matrix, the stress update algorithms were established respectively for the fuel particles and metal matrix. The corresponding user subroutines were programmed, and the finite element simulation of equivalent irradiation swelling for the fuel meat was performed in Abaqus. The effects of the particle size and volume fraction on the equivalent irradiation swelling were investigated, and the fitting formula of equivalent irradiation swelling was obtained. The results indicate that the main factors to influence equivalent irradiation swelling of the fuel meat are the irradiation swelling and volume fraction of fuel particles. (authors)

  5. Effect of blood activity on dosimetric calculations for radiopharmaceuticals

    Science.gov (United States)

    Zvereva, Alexandra; Petoussi-Henss, Nina; Li, Wei Bo; Schlattl, Helmut; Oeh, Uwe; Zankl, Maria; Graner, Frank Philipp; Hoeschen, Christoph; Nekolla, Stephan G.; Parodi, Katia; Schwaiger, Markus

    2016-11-01

    The objective of this work was to investigate the influence of the definition of blood as a distinct source on organ doses, associated with the administration of a novel radiopharmaceutical for positron emission tomography-computed tomography (PET/CT) imaging—(S)-4-(3-18F-fluoropropyl)-L-glutamic acid (18F-FSPG). Personalised pharmacokinetic models were constructed based on clinical PET/CT images from five healthy volunteers and blood samples from four of them. Following an identifiability analysis of the developed compartmental models, person-specific model parameters were estimated using the commercial program SAAM II. Organ doses were calculated in accordance to the formalism promulgated by the Committee on Medical Internal Radiation Dose (MIRD) and the International Commission on Radiological Protection (ICRP) using specific absorbed fractions for photons and electrons previously derived for the ICRP reference adult computational voxel phantoms. Organ doses for two concepts were compared: source organ activities in organs parenchyma with blood as a separate source (concept-1); aggregate activities in perfused source organs without blood as a distinct source (concept-2). Aggregate activities comprise the activities of organs parenchyma and the activity in the regional blood volumes (RBV). Concept-1 resulted in notably higher absorbed doses for most organs, especially non-source organs with substantial blood contents, e.g. lungs (92% maximum difference). Consequently, effective doses increased in concept-1 compared to concept-2 by 3-10%. Not considering the blood as a distinct source region leads to an underestimation of the organ absorbed doses and effective doses. The pronounced influence of the blood even for a radiopharmaceutical with a rapid clearance from the blood, such as 18F-FSPG, suggests that blood should be introduced as a separate compartment in most compartmental pharmacokinetic models and blood should be considered as a distinct source in

  6. Calculation of the Green functions by the coupling constant dispersion relations

    International Nuclear Information System (INIS)

    Bogomalny, E.B.

    1977-01-01

    The discontinuities of the Green functions on the cut in the complex plane of the coupling constant are calculated by the steepest descent method. The saddle points are given by the solutions of the classical field equations at those values of the coupling constant for which the classical theory has no ground state. The Green functions at the physical values of the coupling constant are determined by dispersion relations. (Auth.)

  7. Application of CFD dispersion calculation in risk based inspection for release of H2S

    International Nuclear Information System (INIS)

    Sharma, Pavan K.; Vinod, Gopika; Singh, R.K.; Rao, V.V.S.S.; Vaze, K.K.

    2011-01-01

    In atmospheric dispersion both deterministic and probabilistic approached have been used for addressing design and regulatory concerns. In context of deterministic calculations the amount of pollutants dispersion in the atmosphere is an important area wherein different approaches are followed in development of good analytical model. The analysis based on Computational Fluid Dynamics (CFD) codes offer an opportunity of model development based on first principles of physics and hence such models have an edge over the existing models. In context of probabilistic methods applying risk based inspection (wherein consequence of failure from each component needs to be assessed) are becoming popular. Consequence evaluation in a process plant is a crucial task. Often the number of components considered for life management will be too huge. Also consequence evaluation of all the components proved to be laborious task. The present paper is the results of joint collaborative work from deterministic and probabilistic modelling group working in the field of atmospheric dispersion. Even though API 581 has simplified qualitative approach, regulators find the some of the factors, in particular, quantity factor, not suitable for process plants. Often dispersion calculations for heavy gas are done with very simple model which can not take care of density based atmospheric dispersion. This necessitates a new approach with a CFD based technical basis is proposed, so that the range of quantity considered along with factors used can be justified. The present paper is aimed at bringing out some of the distinct merits and demerits of the CFD based models. A brief account of the applications of such CFD codes reported in literature is also presented in the paper. This paper describes the approach devised and demonstrated for the said issue with emphasis of CFD calculations. (author)

  8. Free-free opacity in dense plasmas with an average atom model

    International Nuclear Information System (INIS)

    Shaffer, Nathaniel R.; Ferris, Natalie G.; Colgan, James Patrick; Kilcrease, David Parker; Starrett, Charles Edward

    2017-01-01

    A model for the free-free opacity of dense plasmas is presented. The model uses a previously developed average atom model, together with the Kubo-Greenwood model for optical conductivity. This, in turn, is used to calculate the opacity with the Kramers-Kronig dispersion relations. Furthermore, comparisons to other methods for dense deuterium results in excellent agreement with DFT-MD simulations, and reasonable agreement with a simple Yukawa screening model corrected to satisfy the conductivity sum rule.

  9. In-Vitro Characterization and Oral Bioavailability of Organic Solvent-free Solid Dispersions Containing Telmisartan

    DEFF Research Database (Denmark)

    Cao, Yue; Shi, Li-Li; Cao, Qing-Ri

    2016-01-01

    Poorly water-soluble drugs often suffer from limited or irreproducible clinical response due to their low solubility and dissolution rate. In this study, organic solvent-free solid dispersions (OSF-SDs) containing telmisartan (TEL) were prepared using polyvinylpyrrolidone K30 (PVP K30....... The results from DSC, XRD showed that TEL was molecularly dispersed in the OSF-SDs as an amorphous form. The FT-IR results suggested that intermolecular hydrogen bonding had formed between TEL and its carriers. The OSF-SDs exhibited significantly higher AUC0-24 h and Cmax, but similar Tmax as compared...

  10. Degradation of disperse dye from textile effluent by free and immobilized Cucurbita pepo peroxidase

    Science.gov (United States)

    Boucherit, N.; Abouseoud, M.; Adour, L.

    2012-06-01

    Disperse dyes constitute the largest group of dyes used in local textile industry. This work evaluates the potential of the Cucurbita peroxidase(C-peroxidase) extracted from courgette in the decolourization of disperse dye in free and immobilized form. The optimal conditions for immobilization of C-peroxidase in Ca-alginate were identified. The immobilization was optimized at 2%(w/v) of sodium alginate and 0.2 M of calcium chloride. After optimization of treatment parameters, the results indicate that at pH 2, dye concentration: 80 mg/L(for FCP) and 180 mg/L(for ICP), H2O2 dose: 0,02M (for FCP) and 0,12M(for ICP), the decolourization by free and immobilized C-peroxidase were 72.02% and 69.71 % respectively. The degradation pathway and the metabolic products formed after the degradation were also predicted using UV-vis spectroscopy analysis.

  11. Dispersion of aerosol particles in the free atmosphere using ensemble forecasts

    Directory of Open Access Journals (Sweden)

    T. Haszpra

    2013-10-01

    Full Text Available The dispersion of aerosol particle pollutants is studied using 50 members of an ensemble forecast in the example of a hypothetical free atmospheric emission above Fukushima over a period of 2.5 days. Considerable differences are found among the dispersion predictions of the different ensemble members, as well as between the ensemble mean and the deterministic result at the end of the observation period. The variance is found to decrease with the particle size. The geographical area where a threshold concentration is exceeded in at least one ensemble member expands to a 5–10 times larger region than the area from the deterministic forecast, both for air column "concentration" and in the "deposition" field. We demonstrate that the root-mean-square distance of any particle from its own clones in the ensemble members can reach values on the order of one thousand kilometers. Even the centers of mass of the particle cloud of the ensemble members deviate considerably from that obtained by the deterministic forecast. All these indicate that an investigation of the dispersion of aerosol particles in the spirit of ensemble forecast contains useful hints for the improvement of risk assessment.

  12. Post-mortem virtual estimation of free abdominal blood volume

    International Nuclear Information System (INIS)

    Ampanozi, Garyfalia; Hatch, Gary M.; Ruder, Thomas D.; Flach, Patricia M.; Germerott, Tanja; Thali, Michael J.; Ebert, Lars C.

    2012-01-01

    Purpose: The purpose of this retrospective study was to examine the reliability of virtually estimated abdominal blood volume using segmentation from postmortem computed tomography (PMCT) data. Materials and methods: Twenty-one cases with free abdominal blood were investigated by PMCT and autopsy. The volume of the blood was estimated using a manual segmentation technique (Amira, Visage Imaging, Germany) and the results were compared to autopsy data. Six of 21 cases had undergone additional post-mortem computed tomographic angiography (PMCTA). Results: The virtually estimated abdominal blood volumes did not differ significantly from those measured at autopsy. Additional PMCTA did not bias data significantly. Conclusion: Virtual estimation of abdominal blood volume is a reliable technique. The virtual blood volume estimation is a useful tool to deliver additional information in cases where autopsy is not performed or in cases where a postmortem angiography is performed

  13. Using the fast fourier transform in binding free energy calculations.

    Science.gov (United States)

    Nguyen, Trung Hai; Zhou, Huan-Xiang; Minh, David D L

    2018-04-30

    According to implicit ligand theory, the standard binding free energy is an exponential average of the binding potential of mean force (BPMF), an exponential average of the interaction energy between the unbound ligand ensemble and a rigid receptor. Here, we use the fast Fourier transform (FFT) to efficiently evaluate BPMFs by calculating interaction energies when rigid ligand configurations from the unbound ensemble are discretely translated across rigid receptor conformations. Results for standard binding free energies between T4 lysozyme and 141 small organic molecules are in good agreement with previous alchemical calculations based on (1) a flexible complex ( R≈0.9 for 24 systems) and (2) flexible ligand with multiple rigid receptor configurations ( R≈0.8 for 141 systems). While the FFT is routinely used for molecular docking, to our knowledge this is the first time that the algorithm has been used for rigorous binding free energy calculations. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  14. Influence of Individual Differences on the Calculation Method for FBG-Type Blood Pressure Sensors.

    Science.gov (United States)

    Koyama, Shouhei; Ishizawa, Hiroaki; Fujimoto, Keisaku; Chino, Shun; Kobayashi, Yuka

    2016-12-28

    In this paper, we propose a blood pressure calculation and associated measurement method that by using a fiber Bragg grating (FBG) sensor. There are several points at which the pulse can be measured on the surface of the human body, and when a FBG sensor located at any of these points, the pulse wave signal can be measured. The measured waveform is similar to the acceleration pulse wave. The pulse wave signal changes depending on several factors, including whether or not the individual is healthy and/or elderly. The measured pulse wave signal can be used to calculate the blood pressure using a calibration curve, which is constructed by a partial least squares (PLS) regression analysis using a reference blood pressure and the pulse wave signal. In this paper, we focus on the influence of individual differences from calculated blood pressure based on each calibration curve. In our study, the calculated blood pressure from both the individual and overall calibration curves were compared, and our results show that the calculated blood pressure based on the overall calibration curve had a lower measurement accuracy than that based on an individual calibration curve. We also found that the influence of the individual differences on the calculated blood pressure when using the FBG sensor method were very low. Therefore, the FBG sensor method that we developed for measuring the blood pressure was found to be suitable for use by many people.

  15. Blood protozoa of free-living birds

    Science.gov (United States)

    Herman, C.M.; McDiarmid, Archibald

    1969-01-01

    Blood protozoa were first reported from wild birds in 1884. Since then numerous surveys throughout the world have demonstrated their presence in a wide variety of hosts and localities with continuing designations of new species. Taxonomic determinations include parasites in the genera Plasmodium, Haemoproteus, Leucocytozoon, Babesia, Lankesterella and Trypanosoma. Transmission of Plasmodium by mosquitoes was demonstrated with a bird parasite before these insects were proven as vectors of human malaria. All the genera under consideration require an insect vector to complete their life-cycles and susceptible vectors have been demonstrated. Most experimental work on the blood protozoa of birds has been carried on with captive birds. An extensive volume of research has been conducted on Plasmodium because of its close similarity to malaria in man. Field studies that would provide information on the epizootiology of occurrence of these parasites in wild populations have been very limited, mainly confined to single blood film surveys. Such data are inadequate to provide an understanding of true prevalence or incidence or of factual knowledge of their impact on the wild population. Mechanisms for procuring such information are available in some cases and can be developed to fit other situations. Isodiagnosis, inoculation of blood from wild birds into susceptible captive hosts, has revealed a prevalence of over 60 % for Plasmodium in situations where microscope examination of single peripheral blood preparations yielded less than 1 %. Culture of bone marrow collected by biopsy demonstrates high prevalence of trypanosomes even when none are evident from microscopic examination of blood. Often preparations of tissues collected at necropsy reveal Leucocytozoon and Lankesterella when examination of peripheral blood gave no indication of infection. Methods developed by bird ringers provide techniques for obtaining repeat examinations of free-living birds that can yield further

  16. Non-Equilibrium Properties from Equilibrium Free Energy Calculations

    Science.gov (United States)

    Pohorille, Andrew; Wilson, Michael A.

    2012-01-01

    Calculating free energy in computer simulations is of central importance in statistical mechanics of condensed media and its applications to chemistry and biology not only because it is the most comprehensive and informative quantity that characterizes the eqUilibrium state, but also because it often provides an efficient route to access dynamic and kinetic properties of a system. Most of applications of equilibrium free energy calculations to non-equilibrium processes rely on a description in which a molecule or an ion diffuses in the potential of mean force. In general case this description is a simplification, but it might be satisfactorily accurate in many instances of practical interest. This hypothesis has been tested in the example of the electrodiffusion equation . Conductance of model ion channels has been calculated directly through counting the number of ion crossing events observed during long molecular dynamics simulations and has been compared with the conductance obtained from solving the generalized Nernst-Plank equation. It has been shown that under relatively modest conditions the agreement between these two approaches is excellent, thus demonstrating the assumptions underlying the diffusion equation are fulfilled. Under these conditions the electrodiffusion equation provides an efficient approach to calculating the full voltage-current dependence routinely measured in electrophysiological experiments.

  17. Effect of Atomic Charges on Octanol–Water Partition Coefficient Using Alchemical Free Energy Calculation

    Directory of Open Access Journals (Sweden)

    Koji Ogata

    2018-02-01

    Full Text Available The octanol–water partition coefficient (logPow is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the logPow values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics simulation. In free energy calculations, the atomic charges of the compounds are always fixed. However, they must be recalculated for each solvent. Therefore, three different sets of atomic charges were tested using quantum chemical calculations, taking into account vacuum, octanol, and water environments. The calculated atomic charges in the different environments do not necessarily influence the correlation between calculated and experimentally measured ∆Gwater values. The largest correlation coefficient values of the solvation free energy in water and octanol were 0.93 and 0.90, respectively. On the other hand, the correlation coefficient of logPow values calculated from free energies, the largest of which was 0.92, was sensitive to the combination of the solvation free energies calculated from the calculated atomic charges. These results reveal that the solvent assumed in the atomic charge calculation is an important factor determining the accuracy of predicted logPow values.

  18. Calculation of Longitudinal Dispersion Coefficient and Modeling the Pollution Transmission in Rivers (Case studies: Severn and Narew Rivers

    Directory of Open Access Journals (Sweden)

    A. Parsaie

    2017-01-01

    Full Text Available Introduction: The study of rivers’ water quality is extremely important. This issue is more important when the rivers are one of the main sources of water supply for drinking, agriculture and industry. Unfortunately, river pollution has become one of the most important problems in the environment. When a source of pollution is transfused into the river, due to molecular motion, turbulence, and non-uniform velocity in cross-section of flow, it quickly spreads and covers all around the cross section and moves along the river with the flow. The governing equation of pollutant transmission in river is Advection Dispersion Equation (ADE. Computer simulation of pollution transmission in rives needs to solve the ADE by analytical or numerical approaches. The ADE has analytical solution under simple boundary and initial conditions but when the flow geometry and hydraulic conditions becomes more complex such as practical engineering problems, the analytical solutions are not applicable. Therefore, to solve this equation several numerical methods have been proposed. In this paper by getting the pollution transmission in the Severn River and Narew River was simulated. Materials and Methods: The longitudinal dispersion coefficient is proportional of properties of Fluid, hydraulic condition and the river geometry characteristics. For fluid properties the density and dynamic viscosity and for hydraulic condition, the velocity, flow depth, velocity and energy gradient slope and for river geometry the width of cross section and longitudinal slope can be mentioned. Several other parameters are influencive, but cannot be clearly measured such as sinuosity path and bed form of river. To derive the governed equation of pollution transmission in river, it is enough to consider an element of river and by using the continuity equation and Fick laws to balancing the inputs and outputs the pollution discharge. To calculate the dispersion coefficient several ways as

  19. Integral method for the calculation of Hawking radiation in dispersive media. II. Asymmetric asymptotics.

    Science.gov (United States)

    Robertson, Scott

    2014-11-01

    Analog gravity experiments make feasible the realization of black hole space-times in a laboratory setting and the observational verification of Hawking radiation. Since such analog systems are typically dominated by dispersion, efficient techniques for calculating the predicted Hawking spectrum in the presence of strong dispersion are required. In the preceding paper, an integral method in Fourier space is proposed for stationary 1+1-dimensional backgrounds which are asymptotically symmetric. Here, this method is generalized to backgrounds which are different in the asymptotic regions to the left and right of the scattering region.

  20. Some results of a numerical calculation of plasma dispersion curves including collisions; Quelques resultats de calcul de courbes de dispersion avec collisions

    Energy Technology Data Exchange (ETDEWEB)

    Lepechinsky, D; Parlange, F [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1964-07-01

    Dispersion curves including the effect of collisions have been calculated with a 7090 IBM computer for several types of laboratory hydrogen plasmas; Te = Ti = 1 eV; Te = 1 eV, Ti = 0,1 eV; Te = 10 eV, Ti = 2 eV; Te = 50 eV, Ti 10 eV, with neutral gas pressures of 10{sup -1}, 10{sup -3} and 10{sup -4} mmHg and electron densities of 10{sup 10}, 10{sup 13} and eventually 10{sup 15} el/cc. The corresponding collision frequencies with neutrals and between electrons and ions have been derived using appropriate relationships The dispersion equations used correspond to the macroscopic treatment. The real and imaginary parts of the wave number K are presented as a function of real values of the frequency {omega}, for electrostatic and electromagnetic waves and for e.m. waves propagating parallel to a permanent magnetic field of 500 gauss and 12.5 Kgauss. (authors) [French] Des courbes de dispersion tenant compte de l'effet des collisions ont ete calculees a l'aide d'un ordinateur IBM 7090 pour differents types de plasmas d'hydrogene se presentant au laboratoire; les temperatures electroniques et ioniques envisagees ont ete les suivantes: Te = Ti = 1 Ev; Te = 1 eV, Ti 0,1 eV; Te = 10 eV, Ti = 2 eV; Te = 50 eV, Ti = 10 eV; les pressions de neutres - de 10{sup -1}, 10{sup -3} et 10{sup -4} mmHg; les densites electroniques - de 10{sup 10}, 10{sup 13} et eventuellement de 10{sup 15} el/cc. Les frequences de collision avec les neutres et entre electrons et ions ont ete evaluees en fonction de ces donnees. Les equations, de dispersion utilisees correspondant au traitement macroscopique. On presente les valeurs des parties reelle et imaginaire du nombre d'ondes K en fonction de valeurs reelles de la frequence {omega} pour les ondes electrostatiques et electromagnetiques et pour les ondes e.m. se propageant parallelement a un champ magnetique permanent de 500 gauss et de 12,5 kgauss. (auteurs)

  1. New approximation for calculating free-free absorption in hot dense plasmas

    International Nuclear Information System (INIS)

    Perrot, F.

    1996-01-01

    We propose a model for calculating free-free absorption (inverse bremmstrahlung) in hot dense plasmas. This model writes the total Gaunt factor as the product of a static factor and a dynamic factor. The treatment of the static part is based on a relation between the absorption cross section and the elastic scattering cross section, which is exact for very low frequencies and becomes asymptotically correct when the Born approximation is valid. Generalizing this relation provides an expression of the absorption cross section Q(k,k'), which depends on the initial and final wave vectors k and k', as an integral of a unique function S * (k). The calculation of nondiagonal matrix elements (k ''not='' k') is thus avoided. The analytical summation of the high angular momenta in the partial wave expansion of the cross section makes possible to apply the model in the limit of weak electron screening. The collective effects are accounted for in a dynamic Gaunt factor and in an index of refraction different from unity. Numerical results for the Gaunt factor in cesium are presented and discussed. An application to the mean opacities of carbon is also shown. (Author)

  2. Spurious dispersion effects at FLASH

    International Nuclear Information System (INIS)

    Prat, Eduard

    2009-07-01

    The performance of the Free-Electron Laser (FEL) process imposes stringent demands on the transverse trajectory and size of the electron beam. Since transverse dispersion changes off-energy particle trajectories and increases the effective beam size, dispersion must be controlled. This thesis treats the concept of dispersion in linacs, and analyses the impact of dispersion on the electron beam and on the FEL process. It presents generation mechanisms for spurious dispersion, quantifying its importance for FLASH (Free-electron Laser in Hamburg) and the XFEL (European X-ray Free-Electron Laser). A method for measuring and correcting dispersion and its implementation in FLASH is described. Experiments of dispersion e ects on the transverse beam quality and on the FEL performance are presented. (orig.)

  3. Spurious dispersion effects at FLASH

    Energy Technology Data Exchange (ETDEWEB)

    Prat, Eduard

    2009-07-15

    The performance of the Free-Electron Laser (FEL) process imposes stringent demands on the transverse trajectory and size of the electron beam. Since transverse dispersion changes off-energy particle trajectories and increases the effective beam size, dispersion must be controlled. This thesis treats the concept of dispersion in linacs, and analyses the impact of dispersion on the electron beam and on the FEL process. It presents generation mechanisms for spurious dispersion, quantifying its importance for FLASH (Free-electron Laser in Hamburg) and the XFEL (European X-ray Free-Electron Laser). A method for measuring and correcting dispersion and its implementation in FLASH is described. Experiments of dispersion e ects on the transverse beam quality and on the FEL performance are presented. (orig.)

  4. Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method

    International Nuclear Information System (INIS)

    Zeng Xiancheng; Hu Hao; Hu Xiangqian; Yang Weitao

    2009-01-01

    A quantum mechanical/molecular mechanical minimum free energy path (QM/MM-MFEP) method was developed to calculate the redox free energies of large systems in solution with greatly enhanced efficiency for conformation sampling. The QM/MM-MFEP method describes the thermodynamics of a system on the potential of mean force surface of the solute degrees of freedom. The molecular dynamics (MD) sampling is only carried out with the QM subsystem fixed. It thus avoids 'on-the-fly' QM calculations and thus overcomes the high computational cost in the direct QM/MM MD sampling. In the applications to two metal complexes in aqueous solution, the new QM/MM-MFEP method yielded redox free energies in good agreement with those calculated from the direct QM/MM MD method. Two larger biologically important redox molecules, lumichrome and riboflavin, were further investigated to demonstrate the efficiency of the method. The enhanced efficiency and uncompromised accuracy are especially significant for biochemical systems. The QM/MM-MFEP method thus provides an efficient approach to free energy simulation of complex electron transfer reactions.

  5. Advancing Drug Discovery through Enhanced Free Energy Calculations.

    Science.gov (United States)

    Abel, Robert; Wang, Lingle; Harder, Edward D; Berne, B J; Friesner, Richard A

    2017-07-18

    A principal goal of drug discovery project is to design molecules that can tightly and selectively bind to the target protein receptor. Accurate prediction of protein-ligand binding free energies is therefore of central importance in computational chemistry and computer aided drug design. Multiple recent improvements in computing power, classical force field accuracy, enhanced sampling methods, and simulation setup have enabled accurate and reliable calculations of protein-ligands binding free energies, and position free energy calculations to play a guiding role in small molecule drug discovery. In this Account, we outline the relevant methodological advances, including the REST2 (Replica Exchange with Solute Temperting) enhanced sampling, the incorporation of REST2 sampling with convential FEP (Free Energy Perturbation) through FEP/REST, the OPLS3 force field, and the advanced simulation setup that constitute our FEP+ approach, followed by the presentation of extensive comparisons with experiment, demonstrating sufficient accuracy in potency prediction (better than 1 kcal/mol) to substantially impact lead optimization campaigns. The limitations of the current FEP+ implementation and best practices in drug discovery applications are also discussed followed by the future methodology development plans to address those limitations. We then report results from a recent drug discovery project, in which several thousand FEP+ calculations were successfully deployed to simultaneously optimize potency, selectivity, and solubility, illustrating the power of the approach to solve challenging drug design problems. The capabilities of free energy calculations to accurately predict potency and selectivity have led to the advance of ongoing drug discovery projects, in challenging situations where alternative approaches would have great difficulties. The ability to effectively carry out projects evaluating tens of thousands, or hundreds of thousands, of proposed drug candidates

  6. On the calculation of the structure of charge-stabilized colloidal dispersions using density-dependent potentials

    International Nuclear Information System (INIS)

    Castañeda-Priego, R; Lobaskin, V; Mixteco-Sánchez, J C; Rojas-Ochoa, L F; Linse, P

    2012-01-01

    The structure of charge-stabilized colloidal dispersions has been studied through a one-component model using a Yukawa potential with density-dependent parameters examined with integral equation theory and Monte Carlo simulations. Partial thermodynamic consistency was guaranteed by considering the osmotic pressure of the dispersion from the approximate mean-field renormalized jellium and Poisson-Boltzmann cell models. The colloidal structures could be accurately described by the Ornstein-Zernike equation with the Rogers-Young closure by using the osmotic pressure from the renormalized jellium model. Although we explicitly show that the correct effective pair-potential obtained from the inverse Monte Carlo method deviates from the Yukawa shape, the osmotic pressure constraint allows us to have a good description of the colloidal structure without losing information on the system thermodynamics. Our findings are corroborated by primitive model simulations of salt-free colloidal dispersions. (paper)

  7. Fully local orbital-free calculation of electronic structure using pseudopotentials

    NARCIS (Netherlands)

    Pino, R.; Markvoort, Albert. J.; Santen, van R.A.; Hilbers, P.A.J.

    2003-01-01

    An exactly solvable orbital-free technique is applied to the calculation of the electronic structure of polyatomic systems. The Thomas–Fermi kinetic energy, local exchange, local electrostatic energy functionals, and pseudopotentials are used. Given the potential, the cost of the calculation of the

  8. Oscillometric blood pressure measurements: differences between measured and calculated mean arterial pressure.

    NARCIS (Netherlands)

    Kiers, H.D.; Hofstra, J.M.; Wetzels, J.F.M.

    2008-01-01

    Mean arterial pressure (MAP) is often used as an index of overall blood pressure. In recent years, the use of automated oscillometric blood pressure measurement devices is increasing. These devices directly measure and display MAP; however, MAP is often calculated from systolic blood pressure (SBP)

  9. Calculation technique of free and impurity ion electronic structures

    International Nuclear Information System (INIS)

    Kulagin, N.A.; Sviridov, D.T.

    1986-01-01

    The monograph deals with calculation technique of free and impurity ion spectra with completed nl N -shell. The principles of the theory of irreducible tensor operators, genealogical coefficients, calculation technique of angular and radial parts of matrix elements operators are stated. The correlation accounting methods in free ions are considered in detail. The principles of the theory of crystal field and ligand field, the method of self-consistent field for impurity ions are reported. The technique efficiency based on example of lanthanum and actinium group ions is shown. Experimental data by nf N -ion spectra are given. The tables of angular coefficients, energy values of X-ray lines of rare earth ions and genealogical coefficients are given in the appendix

  10. AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations.

    Science.gov (United States)

    Ramadoss, Vijayaraj; Dehez, François; Chipot, Christophe

    2016-06-27

    Computation of the free-energy changes that underlie molecular recognition and association has gained significant importance due to its considerable potential in drug discovery. The massive increase of computational power in recent years substantiates the application of more accurate theoretical methods for the calculation of binding free energies. The impact of such advances is the application of parent approaches, like computational alanine scanning, to investigate in silico the effect of amino-acid replacement in protein-ligand and protein-protein complexes, or probe the thermostability of individual proteins. Because human effort represents a significant cost that precludes the routine use of this form of free-energy calculations, minimizing manual intervention constitutes a stringent prerequisite for any such systematic computation. With this objective in mind, we propose a new plug-in, referred to as AlaScan, developed within the popular visualization program VMD to automate the major steps in alanine-scanning calculations, employing free-energy perturbation as implemented in the widely used molecular dynamics code NAMD. The AlaScan plug-in can be utilized upstream, to prepare input files for selected alanine mutations. It can also be utilized downstream to perform the analysis of different alanine-scanning calculations and to report the free-energy estimates in a user-friendly graphical user interface, allowing favorable mutations to be identified at a glance. The plug-in also assists the end-user in assessing the reliability of the calculation through rapid visual inspection.

  11. Extrapolation procedures for calculating high-temperature gibbs free energies of aqueous electrolytes

    International Nuclear Information System (INIS)

    Tremaine, P.R.

    1979-01-01

    Methods for calculating high-temprature Gibbs free energies of mononuclear cations and anions from room-temperature data are reviewed. Emphasis is given to species required for oxide solubility calculations relevant to mass transport situations in the nuclear industry. Free energies predicted by each method are compared to selected values calculated from recently reported solubility studies and other literature data. Values for monatomic ions estimated using the assumption anti C 0 p(T) = anti C 0 p(298) agree best with experiment to 423 K. From 423 K to 523 K, free energies from an electrostatic model for ion hydration are more accurate. Extrapolations for hydrolyzed species are limited by a lack of room-temperature entropy data and expressions for estimating these entropies are discussed. (orig.) [de

  12. Use of the co-grinding method to enhance the dissolution behavior of a poorly water-soluble drug: generation of solvent-free drug-polymer solid dispersions.

    Science.gov (United States)

    Yang, Caiqin; Xu, Xiujuan; Wang, Jing; An, Zhiqian

    2012-01-01

    The solid dispersion (SD) technique is the most effective method for improving the dissolution rate of poorly water-soluble drugs. In the present work, SDs of the Ca2+ channel blocker dipfluzine (DF) with polyvinylpyrrolidone K30 (PVP) and poloxamer 188 (PLXM) were prepared by the powder solid co-grinding method under a solvent-free condition. The properties of all SDs and physical mixtures were investigated by X-ray diffraction, Fourier-transform infrared, differential scanning calorimetry, scanning electron microscopy, dissolution test, and particles size determination. Eutectic compounds were produced between the DF and PLXM matrix during the co-grinding process, whereas glass suspension formed in the SDs with PVP carrier. Hydrogen bond formation was not observed between DF and carriers and DF was microcrystalline state in the PVP and PLXM matrices. The solubility of DF in different concentration of carriers at 25, 31, and 37°C was investigated; the values obtained were used to calculate the thermodynamic parameters of interaction between DF and carriers. The Gibbs free energy (ΔrGθ) values were negative, indicating the spontaneous nature of dispersing DF into the carriers. Moreover, entropy is the drive force when DF disperses into the matrix of PVP, while, enthalpy-driven dispersing encounters in the PLXM carrier. All the SDs of DF/carriers showed a considerably higher dissolution rate than pure DF and the corresponding physical mixtures. The cumulative dissolution rate at 10 min of the SD with a 1 : 3 DF/carrier ratio increased 5.1-fold for PVP and 5.5-fold for PLXM.

  13. Application of the annular dispersed flow model to two-phase critical flow calculation

    International Nuclear Information System (INIS)

    Ivandaev, A.I.; Nigmatulin, B.I.

    1977-01-01

    The application of the annular dispersed flow model with an effective monodisperse core to the calculation of vapour-liquid mixture maximum rates through long pipes is discussed. An effect of the main dominant parameters such as evaporation intensity, diameter of drops picked out from the film surface and initial drop diameter at the pipe inlet on the outlet critical condition formation process has been investigated. The corresponding model constants have been determined. The calculated and experimental values of critical rates and pressure profiles along the channel have been found to be in a satisfactory agreement in the studied range of parameters. The observed non-conformity of the calculated and experimental values of critical pressures and vapour contents can be due to inadequate accuracy of the experimental techniques

  14. Calculations of the mean regional dispersion of a radioactive gas emitted from a continuous source

    International Nuclear Information System (INIS)

    Persson, C.

    1974-10-01

    The mean dispersion of a radioactive gas over distances of the order of 1000 kilometers is estimated with the aid of a statistical treatment of computed geostrophic trajectories and simplified vertical diffusion calculations based on the eddy diffusivity theory. (author)

  15. Numerical Calculation for Whirling Motion of a Centrifugal Blood Pump with Conical Spiral Groove Bearings

    Science.gov (United States)

    Shigemaru, Daichi; Tsukamoto, Hiroshi

    2010-06-01

    Whirling motion of a pump impeller was calculated for the centrifugal blood pump with Conical Spiral Groove Bearings to get a criterion for the instability of impeller whirling motion. The motion of the centrifugal blood pump impeller was calculated based on a spring damping model, and unsteady flow in the pump was computed using the commercial CFD package ANSYS CFX. Also the whirling motion of rotating impeller was measured using two displacement sensors fixed to the blood pump casing. The numerical calculations were done for the blood pump impeller with conical spiral groove bearings, and impeller whirling motion was evaluated.

  16. Unsupervised Calculation of Free Energy Barriers in Large Crystalline Systems

    Science.gov (United States)

    Swinburne, Thomas D.; Marinica, Mihai-Cosmin

    2018-03-01

    The calculation of free energy differences for thermally activated mechanisms in the solid state are routinely hindered by the inability to define a set of collective variable functions that accurately describe the mechanism under study. Even when possible, the requirement of descriptors for each mechanism under study prevents implementation of free energy calculations in the growing range of automated material simulation schemes. We provide a solution, deriving a path-based, exact expression for free energy differences in the solid state which does not require a converged reaction pathway, collective variable functions, Gram matrix evaluations, or probability flux-based estimators. The generality and efficiency of our method is demonstrated on a complex transformation of C 15 interstitial defects in iron and double kink nucleation on a screw dislocation in tungsten, the latter system consisting of more than 120 000 atoms. Both cases exhibit significant anharmonicity under experimentally relevant temperatures.

  17. Impact of dispersed coupling strength on the free running periods of circadian rhythms

    Science.gov (United States)

    Gu, Changgui; Rohling, Jos H. T.; Liang, Xiaoming; Yang, Huijie

    2016-03-01

    The dominant endogenous clock, named the suprachiasmatic nucleus (SCN), regulates circadian rhythms of behavioral and physiological activity in mammals. One of the main characteristics of the SCN is that the animal maintains a circadian rhythm with a period close to 24 h in the absence of a daily light-dark cycle (called the free running period). The free running period varies among species due to heterogeneity of the SCN network. Previous studies have shown that the heterogeneity in cellular coupling as well as in intrinsic neuronal periods shortens the free running period. Furthermore, as derived from experiments, one neuron's coupling strength is negatively associated with its period. It is unknown what the effects of this association between coupling strength and period are on the free running period and how the heterogeneity in coupling strength influences this free running period. In the present study we found that in the presence of a negative relationship between one neuron's coupling strength and its period, surprisingly, the dispersion of coupling strengths increases the free running period. Our present finding may shed new light on the understanding of the heterogeneous SCN network and provides an alternative explanation for the diversity of free running periods between species.

  18. Inducing Strong Density Modulation with Small Energy Dispersion in Particle Beams and the Harmonic Amplifier Free Electron Laser

    CERN Document Server

    McNeil, Brian W J; Robb, Gordon

    2005-01-01

    We present a possible method of inducing a periodic density modulation in a particle beam with little increase in the energy dispersion of the particles. The flow of particles in phase space does not obey Liouville's Theorem. The method relies upon the Kuramoto-like model of collective synchronism found in free electron generators of radiation, such as Cyclotron Resonance Masers and the Free Electron Laser. For the case of an FEL interaction, electrons initially begin to bunch and emit radiation energy with a correlated energy dispersion which is periodic with the FEL ponderomotive potential. The relative phase between potential and particles is then changed by approximately 180 degrees. The particles continue to bunch, however, there is now a correlated re-absorption of energy from the field. We show that, by repeating this relative phase change many times, a significant density modulation of the particles may be achieved with only relatively small energy dispersion. A similar method of repeated relative ele...

  19. Latitudinal and longitudinal dispersion of energetic auroral protons

    Directory of Open Access Journals (Sweden)

    D. A. Lorentzen

    Full Text Available Using a collision by collision model from Lorentzen et al., the latitudinal and longitudinal dispersion of single auroral protons are calculated. The proton energies varies from 1 to 50 keV, and are released into the atmosphere at 700 km altitude. The dipole magnetic field has a dip-angle of 8 degrees. Results show that the main dispersion region is at high altitudes (300-350 km and occurs during the first few charge exchange collisions. As the proton travels further down the atmosphere the mean free path becomes smaller, and as a result the spreading effect will not be as pronounced. This means that the first few charge exchange collisions fully determines the width of both the latitudinal and longitudinal dispersion. The volume emission rate was calculated for energies between 1 and 50 keV, and it was found that dayside auroral hydrogen emissions rates were approximately 10 times weaker than nightside emission rates. Simulations were also performed to obtain the dependence of the particle dispersion as a function of initial pitch-angle. It was found that the dispersion varies greatly with initial pitch-angle, and the results are summarized in two tables; a main and an extreme dispersion region.

    Key words. Ionosphere (auroral ionosphere; · particle precipitation · Space plasma physics · (transport processes

  20. Latitudinal and longitudinal dispersion of energetic auroral protons

    Directory of Open Access Journals (Sweden)

    D. A. Lorentzen

    2000-01-01

    Full Text Available Using a collision by collision model from Lorentzen et al., the latitudinal and longitudinal dispersion of single auroral protons are calculated. The proton energies varies from 1 to 50 keV, and are released into the atmosphere at 700 km altitude. The dipole magnetic field has a dip-angle of 8 degrees. Results show that the main dispersion region is at high altitudes (300-350 km and occurs during the first few charge exchange collisions. As the proton travels further down the atmosphere the mean free path becomes smaller, and as a result the spreading effect will not be as pronounced. This means that the first few charge exchange collisions fully determines the width of both the latitudinal and longitudinal dispersion. The volume emission rate was calculated for energies between 1 and 50 keV, and it was found that dayside auroral hydrogen emissions rates were approximately 10 times weaker than nightside emission rates. Simulations were also performed to obtain the dependence of the particle dispersion as a function of initial pitch-angle. It was found that the dispersion varies greatly with initial pitch-angle, and the results are summarized in two tables; a main and an extreme dispersion region.Key words. Ionosphere (auroral ionosphere; · particle precipitation · Space plasma physics · (transport processes

  1. Calculation code NIRVANA for free boundary MHD equilibrium

    International Nuclear Information System (INIS)

    Ninomiya, Hiromasa; Suzuki, Yasuo; Kameari, Akihisa

    1975-03-01

    The calculation method and code of solving the free boundary problem for MHD equilibrium has been developed. Usage of the code ''NIRVANA'' is described. The toroidal plasma current density determined as a function of the flux function PSI is substituted by a group of the ring currents, whereby the equation of MHD equilibrium is transformed into an integral equation. Either of the two iterative methods is chosen to solve the integral equation, depending on the assumptions made of the plasma surface points. Calculation of the magnetic field configurations is possible when the plasma surface coincides self-consistently with the magnetic flux including the separatrix points. The code is usable in calculation of the circular or non-circular shell-less Tokamak equilibrium. (auth.)

  2. Gamma-point lattice free energy estimates from O(1) force calculations

    DEFF Research Database (Denmark)

    Voss, Johannes; Vegge, Tejs

    2008-01-01

    We present a new method for estimating the vibrational free energy of crystal (and molecular) structures employing only a single force calculation, for a particularly displaced configuration, in addition to the calculation of the ground state configuration. This displacement vector is the sum...

  3. Towards accurate free energy calculations in ligand protein-binding studies.

    Science.gov (United States)

    Steinbrecher, Thomas; Labahn, Andreas

    2010-01-01

    Cells contain a multitude of different chemical reaction paths running simultaneously and quite independently next to each other. This amazing feat is enabled by molecular recognition, the ability of biomolecules to form stable and specific complexes with each other and with their substrates. A better understanding of this process, i.e. of the kinetics, structures and thermodynamic properties of biomolecule binding, would be invaluable in the study of biological systems. In addition, as the mode of action of many pharmaceuticals is based upon their inhibition or activation of biomolecule targets, predictive models of small molecule receptor binding are very helpful tools in rational drug design. Since the goal here is normally to design a new compound with a high inhibition strength, one of the most important thermodynamic properties is the binding free energy DeltaG(0). The prediction of binding constants has always been one of the major goals in the field of computational chemistry, because the ability to reliably assess a hypothetical compound's binding properties without having to synthesize it first would save a tremendous amount of work. The different approaches to this question range from fast and simple empirical descriptor methods to elaborate simulation protocols aimed at putting the computation of free energies onto a solid foundation of statistical thermodynamics. While the later methods are still not suited for the screenings of thousands of compounds that are routinely performed in computational drug design studies, they are increasingly put to use for the detailed study of protein ligand interactions. This review will focus on molecular mechanics force field based free energy calculations and their application to the study of protein ligand interactions. After a brief overview of other popular methods for the calculation of free energies, we will describe recent advances in methodology and a variety of exemplary studies of molecular dynamics

  4. A new look into the small-scale dispersal of free-living marine nematodes

    Directory of Open Access Journals (Sweden)

    Micheli C Thomas

    2011-08-01

    Full Text Available We tested experimentally the hypothesis that prevailing locomotion/feeding strategies and body morphology may lead to more active dispersal of free-living marine nematodes, besides passive transport. Neutral Red was applied to the sediment inside cores and the red plume formed during the flood tide was divided into near, middle, and distant zones. At 0.5 m and 1 m from the stained cores, sampling nets were suspended 5 and 10 cm above the sediment-water interface. Dispersion behaviors were defined as a function of a the numbers of stained recaptured nematodes in comparison to their mean densities in the sediment, b movement in the sediment or swimming in the water column, and c body morphology. Tidal currents with average velocities of 9 cm/s resuspended the numerically dominant nematode taxa Sabatieria sp., Terschellingia longicaudata de Man, 1907, Metachromadora sp. and Viscosia sp. The recapture of stained nematodes as far as 2 m from the original stained cores showed that, despite their small body size, they can disperse through relatively large distances, either passively or actively, via the water column during a single tidal event. Recapture patterns in the sediment and in the water column indicate that nematode dispersal is directly influenced by their body morphology and swimming ability, and indirectly by their feeding strategies, which ultimately define their position in the sediment column. Besides stressing the role played by passive transport in the water column, our experiment additionally showed that mobility and feeding strategies also need to be considered as determinant of short-scale nematode dispersal.

  5. Efficiency of free-energy calculations of spin lattices by spectral quantum algorithms

    International Nuclear Information System (INIS)

    Master, Cyrus P.; Yamaguchi, Fumiko; Yamamoto, Yoshihisa

    2003-01-01

    Ensemble quantum algorithms are well suited to calculate estimates of the energy spectra for spin-lattice systems. Based on the phase estimation algorithm, these algorithms efficiently estimate discrete Fourier coefficients of the density of states. Their efficiency in calculating the free energy per spin of general spin lattices to bounded error is examined. We find that the number of Fourier components required to bound the error in the free energy due to the broadening of the density of states scales polynomially with the number of spins in the lattice. However, the precision with which the Fourier components must be calculated is found to be an exponential function of the system size

  6. In-town dispersion calculations with RIMPUFF and UDM

    DEFF Research Database (Denmark)

    Astrup, P.; Thykier-Nielsen, Søren; Mikkelsen, Torben

    2005-01-01

    and in depositions obtained with a code designed for dispersion of a release from a nuclear power plant, typically situated at a distance from densely inhabited areas, and a code specifically designed forpredicting dispersion from sources inside urban areas. The codes applied are the RIMPUFF code, RIsø Mesoscale...

  7. Increased QTc dispersion is related to blunted circadian blood pressure variation in normoalbuminuric type 1 diabetic patients

    DEFF Research Database (Denmark)

    Poulsen, P L; Ebbehøj, E; Arildsen, H

    2001-01-01

    . The association between QTc dispersion and diastolic night BP persisted after controlling for potential confounders such as sex, age, duration of diabetes, urinary albumin excretion, and HbA1c. Power spectral analysis suggested an altered sympathovagal balance in patients with QTc dispersion above the median...... (ratio of low-frequency/high-frequency power: 1.0 vs. 0.85, P fall in BP and an altered sympathovagal balance. This coexistence may be operative in the ability of these parameters......A reduced nocturnal fall in blood pressure (BP) and increased QT dispersion both predict an increased risk of cardiovascular events in diabetic as well as nondiabetic subjects. The relationship between these two parameters remains unclear. The role of diabetic autonomic neuropathy in both QT...

  8. Using meta-differential evolution to enhance a calculation of a continuous blood glucose level.

    Science.gov (United States)

    Koutny, Tomas

    2016-09-01

    We developed a new model of glucose dynamics. The model calculates blood glucose level as a function of transcapillary glucose transport. In previous studies, we validated the model with animal experiments. We used analytical method to determine model parameters. In this study, we validate the model with subjects with type 1 diabetes. In addition, we combine the analytic method with meta-differential evolution. To validate the model with human patients, we obtained a data set of type 1 diabetes study that was coordinated by Jaeb Center for Health Research. We calculated a continuous blood glucose level from continuously measured interstitial fluid glucose level. We used 6 different scenarios to ensure robust validation of the calculation. Over 96% of calculated blood glucose levels fit A+B zones of the Clarke Error Grid. No data set required any correction of model parameters during the time course of measuring. We successfully verified the possibility of calculating a continuous blood glucose level of subjects with type 1 diabetes. This study signals a successful transition of our research from an animal experiment to a human patient. Researchers can test our model with their data on-line at https://diabetes.zcu.cz. Copyright © 2016 The Author. Published by Elsevier Ireland Ltd.. All rights reserved.

  9. In-town dispersion calculations with RIMPUFF and UDM

    International Nuclear Information System (INIS)

    Astrup, P.; Thykier-Nielsen, S.; Mikkelsen, Torben

    2005-11-01

    Input to ERMIN, deposition of radioactive matter inside inhabited areas from releases both within and outside such areas, shall in a decision support system be produced by dispersion codes, followed by data-assimilation. The present work focuses on the differences in near surface concentrations and in depositions obtained with a code designed for dispersion of a release from a nuclear power plant, typically situated at a distance from densely inhabited areas, and a code specifically designed for predicting dispersion from sources inside urban areas. The codes applied are the RIMPUFF code, RIsoe Mesoscale PUFF model from Risoe National Laboratory, Denmark, and the UDM code, Urban Dispersion Model, from 'dstl', Defence Science and Technology Laboratory, Porton Down, United Kingdom. For an above-town release only small differences are seen between the codes, but for a in-town ground release, e.g. a dirty bomb, the UDM code predicts much larger concentrations in an area close to the release point and, if wind shifts occur, gives a rather different plume all over. (au)

  10. Neutronic, thermal-hydraulics and safety calculations of a Miniplate Irradiation Device (MID) of dispersion type fuel elements

    International Nuclear Information System (INIS)

    Domingos, Douglas Borges

    2010-01-01

    Neutronic, thermal-hydraulics and accident analysis calculations were developed to estimate the safety of a Miniplate Irradiation Device (MID) to be placed in the IEA-R1 reactor core. The irradiation device is used to receive miniplates of U 3 O 8 -Al and U 3 Si 2 - Al dispersion fuels, LEU type (19.75 % 235 U) with uranium densities of, respectively, 3.2 gU/cm 3 and 4.8 gU/cm 3 . The fuel miniplates will be irradiated to nominal 235 U burnup levels of 50% and 80%, in order to qualify the above high-density dispersion fuels to be used in the Brazilian Multipurpose Reactor (RMB), now in the conception phase. For the neutronic calculation, the computer codes CITATION and 2DB were utilized. The computer code FLOW was used to calculate the coolant flow rate in the irradiation device, allowing the determination of the fuel miniplate temperatures with the computer model MTRCR-IEA-R1. A postulated Loss of Coolant Accident (LOCA) was analyzed with the computer codes LOSS and TEMPLOCA, allowing the calculation of the fuel miniplate temperatures after the reactor pool draining. The calculations showed that the irradiation should occur without adverse consequences in the IEA-R1 reactor. (author)

  11. Influence on Calculated Blood Pressure of Measurement Posture for the Development of Wearable Vital Sign Sensors

    Directory of Open Access Journals (Sweden)

    Shouhei Koyama

    2017-01-01

    Full Text Available We studied a wearable blood pressure sensor using a fiber Bragg grating (FBG sensor, which is a highly accurate strain sensor. This sensor is installed at the pulsation point of the human body to measure the pulse wave signal. A calibration curve is built that calculates the blood pressure by multivariate analysis using the pulse wave signal and a reference blood pressure measurement. However, if the measurement height of the FBG sensor is different from the reference measurement height, an error is included in the reference blood pressure. We verified the accuracy of the blood pressure calculation with respect to the measurement height difference and the posture of the subject. As the difference between the measurement height of the FBG sensor and the reference blood pressure measurement increased, the accuracy of the blood pressure calculation decreased. When the measurement height was identical and only posture was changed, good accuracy was achieved. In addition, when calibration curves were built using data measured in multiple postures, the blood pressure of each posture could be calculated from a single calibration curve. This will allow miniaturization of the necessary electronics of the sensor system, which is important for a wearable sensor.

  12. Model calculating annual mean atmospheric dispersion factor for coastal site of nuclear power plant

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    This paper describes an atmospheric dispersion field experiment performed on the coastal site of nuclear power plant in the east part of China during 1995 to 1996. The three-dimension joint frequency are obtained by hourly observation of wind and temperature on a 100m high tower; the frequency of the “event day of land and sea breezes” are given by observation of surface wind and land and sea breezes; the diffusion parameters are got from measurements of turbulent and wind tunnel simulation test.A new model calculating the annual mean atmospheric dispersion factor for coastal site of nuclear power plant is developed and established.This model considers not only the effect from mixing release and mixed layer but also the effect from the internal boundary layer and variation of diffusion parameters due to the distance from coast.The comparison between results obtained by the new model and current model shows that the ratio of annual mean atmospheric dispersion factor gained by the new model and the current one is about 2.0.

  13. Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics

    Science.gov (United States)

    Hošek, Petr; Spiwok, Vojtěch

    2016-01-01

    Metadynamics is a highly successful enhanced sampling technique for simulation of molecular processes and prediction of their free energy surfaces. An in-depth analysis of data obtained by this method is as important as the simulation itself. Although there are several tools to compute free energy surfaces from metadynamics data, they usually lack user friendliness and a build-in visualization part. Here we introduce Metadyn View as a fast and user friendly viewer of bias potential/free energy surfaces calculated by metadynamics in Plumed package. It is based on modern web technologies including HTML5, JavaScript and Cascade Style Sheets (CSS). It can be used by visiting the web site and uploading a HILLS file. It calculates the bias potential/free energy surface on the client-side, so it can run online or offline without necessity to install additional web engines. Moreover, it includes tools for measurement of free energies and free energy differences and data/image export.

  14. Free blood donation mobile applications.

    Science.gov (United States)

    Ouhbi, Sofia; Fernández-Alemán, José Luis; Toval, Ambrosio; Idri, Ali; Pozo, José Rivera

    2015-05-01

    Blood donation (BD) is a noble act and mobile applications (apps) can help increase awareness about it. This paper analyzes and assesses the characteristics of free apps for BD as regards features and functionality. A search in Google Play, Apple Apps store, Blackberry App World and Windows Mobile App store was carried out to select 169 free BD apps from the 188 apps identified. The results presented in this paper show that the majority of the apps selected have been developed for the Android operating system. Moreover, most of the apps selected are available to help users search for donors. Few of the apps could not be installed and/or accessed. Of those that could be installed: half of them do not require any kind of authentication; a few of them are available in more than one language; half of them have a geographical restriction; around 60 % of them do not notify the user of BD events and requests; one, which is available for Android and iOS, can connect with a laboratory; around 45 % of them allow users to share information via social networks, and the majority of them do not provide BD recommendations. These results are used as a basis to provide app developers with certain recommendations. There is a need for better BD apps with more features in order to increase the number of volunteer donors.

  15. Gibbs Sampler-Based λ-Dynamics and Rao-Blackwell Estimator for Alchemical Free Energy Calculation.

    Science.gov (United States)

    Ding, Xinqiang; Vilseck, Jonah Z; Hayes, Ryan L; Brooks, Charles L

    2017-06-13

    λ-dynamics is a generalized ensemble method for alchemical free energy calculations. In traditional λ-dynamics, the alchemical switch variable λ is treated as a continuous variable ranging from 0 to 1 and an empirical estimator is utilized to approximate the free energy. In the present article, we describe an alternative formulation of λ-dynamics that utilizes the Gibbs sampler framework, which we call Gibbs sampler-based λ-dynamics (GSLD). GSLD, like traditional λ-dynamics, can be readily extended to calculate free energy differences between multiple ligands in one simulation. We also introduce a new free energy estimator, the Rao-Blackwell estimator (RBE), for use in conjunction with GSLD. Compared with the current empirical estimator, the advantage of RBE is that RBE is an unbiased estimator and its variance is usually smaller than the current empirical estimator. We also show that the multistate Bennett acceptance ratio equation or the unbinned weighted histogram analysis method equation can be derived using the RBE. We illustrate the use and performance of this new free energy computational framework by application to a simple harmonic system as well as relevant calculations of small molecule relative free energies of solvation and binding to a protein receptor. Our findings demonstrate consistent and improved performance compared with conventional alchemical free energy methods.

  16. Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase.

    Science.gov (United States)

    Nascimento, Érica C M; Oliva, Mónica; Andrés, Juan

    2018-05-01

    In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics potentials. Binding free energy calculations and the analysis of the geometrical parameters highlight the importance of the stereochemistry of huprines in AChE inhibition. Binding isotope effects are calculated to unravel the interactions between ligands and the gorge of AChE. New chemical insights are provided to explain and rationalize the experimental results. A good correlation with the experimental data is found for a family of inhibitors with moderate differences in the enzyme affinity. The analysis of the geometrical parameters and interaction energy per residue reveals that Asp72, Glu199, and His440 contribute significantly to the network of interactions between active site residues, which stabilize the inhibitors in the gorge. It seems that a cooperative effect of the residues of the gorge determines the affinity of the enzyme for these inhibitors, where Asp72, Glu199, and His440 make a prominent contribution.

  17. Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase

    Science.gov (United States)

    Nascimento, Érica C. M.; Oliva, Mónica; Andrés, Juan

    2018-05-01

    In the present study, the binding free energy of a family of huprines with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation method, based on hybrid quantum mechanics and molecular mechanics potentials. Binding free energy calculations and the analysis of the geometrical parameters highlight the importance of the stereochemistry of huprines in AChE inhibition. Binding isotope effects are calculated to unravel the interactions between ligands and the gorge of AChE. New chemical insights are provided to explain and rationalize the experimental results. A good correlation with the experimental data is found for a family of inhibitors with moderate differences in the enzyme affinity. The analysis of the geometrical parameters and interaction energy per residue reveals that Asp72, Glu199, and His440 contribute significantly to the network of interactions between active site residues, which stabilize the inhibitors in the gorge. It seems that a cooperative effect of the residues of the gorge determines the affinity of the enzyme for these inhibitors, where Asp72, Glu199, and His440 make a prominent contribution.

  18. Conformational Transitions and Convergence of Absolute Binding Free Energy Calculations

    Science.gov (United States)

    Lapelosa, Mauro; Gallicchio, Emilio; Levy, Ronald M.

    2011-01-01

    The Binding Energy Distribution Analysis Method (BEDAM) is employed to compute the standard binding free energies of a series of ligands to a FK506 binding protein (FKBP12) with implicit solvation. Binding free energy estimates are in reasonably good agreement with experimental affinities. The conformations of the complexes identified by the simulations are in good agreement with crystallographic data, which was not used to restrain ligand orientations. The BEDAM method is based on λ -hopping Hamiltonian parallel Replica Exchange (HREM) molecular dynamics conformational sampling, the OPLS-AA/AGBNP2 effective potential, and multi-state free energy estimators (MBAR). Achieving converged and accurate results depends on all of these elements of the calculation. Convergence of the binding free energy is tied to the level of convergence of binding energy distributions at critical intermediate states where bound and unbound states are at equilibrium, and where the rate of binding/unbinding conformational transitions is maximal. This finding mirrors similar observations in the context of order/disorder transitions as for example in protein folding. Insights concerning the physical mechanism of ligand binding and unbinding are obtained. Convergence for the largest FK506 ligand is achieved only after imposing strict conformational restraints, which however require accurate prior structural knowledge of the structure of the complex. The analytical AGBNP2 model is found to underestimate the magnitude of the hydrophobic driving force towards binding in these systems characterized by loosely packed protein-ligand binding interfaces. Rescoring of the binding energies using a numerical surface area model corrects this deficiency. This study illustrates the complex interplay between energy models, exploration of conformational space, and free energy estimators needed to obtain robust estimates from binding free energy calculations. PMID:22368530

  19. Variationally Optimized Free-Energy Flooding for Rate Calculation

    Science.gov (United States)

    McCarty, James; Valsson, Omar; Tiwary, Pratyush; Parrinello, Michele

    2015-08-01

    We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] to construct a bias potential as a function of several collective variables that is designed to flood the associated free energy surface up to a predefined level. The resulting bias potential effectively accelerates transitions between metastable free energy minima while ensuring bias-free transition states, thus allowing accurate kinetic rates to be obtained. We test the method on a few illustrative systems for which we obtain an order of magnitude improvement in efficiency relative to previous approaches and several orders of magnitude relative to unbiased molecular dynamics. We expect an even larger improvement in more complex systems. This and the ability of the variational approach to deal efficiently with a large number of collective variables will greatly enhance the scope of these calculations. This work is a vindication of the potential that the variational principle has if applied in innovative ways.

  20. On Phonons in Simple Metals II. Calculated Dispersion Curves In Aluminium

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, R [AB Atomenergi, Nykoeping (Sweden); Westin, A [Dept. of Theore tical Physics, Univ. of Uppsala, Uppsala (Sweden)

    1969-07-15

    The real part of the dynamical matrix, derived earlier in a weak local potential ion-electron interaction model of the metal, is investigated in the case of aluminium. It is shown that the free electron, or Lindhard, dielectric function leads to a picture of the metal which is inconsistent with the dHvA observations of the Fermi surface. By adjusting one parameter, however, the experimental phonon frequencies are reproduced satisfactorily. Even some simple structure in the derivative d{omega}/dq can be reproduced in this way. Although corrections to the Lindhard dielectric matrix give no essential contributions to the dynamical matrix, the first order corrections, which are the most important, can explain the observed Fermi surface. Much of the observed structure in the phonon dispersion curves seems also to be due to these non-diagonal terms in the dielectric matrix.

  1. Radiological impact from spanish coal power plants.2.- Dispersion model for deconcentration calculations

    International Nuclear Information System (INIS)

    Alvarez, M.C.; Garzon, L.

    1990-01-01

    In this paper a practical dispersion model is presented, which permits to calculate, in Spain, the concentration of natural radionuclides released to the atmosphere from coal power plants. To apply the model it is necessary to know the following data: emission rates, dry deposition velocity, scavenging coefficient, mixing layer height, together with climatological frequency data relating to wind speed and wind direction (to determinate trajectories from a given source) in the areas examined. Meteorological data can be obtained from meteorological stations across Spain. (Author)

  2. How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.

    Science.gov (United States)

    Kaus, Joseph W; Harder, Edward; Lin, Teng; Abel, Robert; McCammon, J Andrew; Wang, Lingle

    2015-06-09

    Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the

  3. How To Deal with Multiple Binding Poses in Alchemical Relative Protein–Ligand Binding Free Energy Calculations

    Science.gov (United States)

    2016-01-01

    Recent advances in improved force fields and sampling methods have made it possible for the accurate calculation of protein–ligand binding free energies. Alchemical free energy perturbation (FEP) using an explicit solvent model is one of the most rigorous methods to calculate relative binding free energies. However, for cases where there are high energy barriers separating the relevant conformations that are important for ligand binding, the calculated free energy may depend on the initial conformation used in the simulation due to the lack of complete sampling of all the important regions in phase space. This is particularly true for ligands with multiple possible binding modes separated by high energy barriers, making it difficult to sample all relevant binding modes even with modern enhanced sampling methods. In this paper, we apply a previously developed method that provides a corrected binding free energy for ligands with multiple binding modes by combining the free energy results from multiple alchemical FEP calculations starting from all enumerated poses, and the results are compared with Glide docking and MM-GBSA calculations. From these calculations, the dominant ligand binding mode can also be predicted. We apply this method to a series of ligands that bind to c-Jun N-terminal kinase-1 (JNK1) and obtain improved free energy results. The dominant ligand binding modes predicted by this method agree with the available crystallography, while both Glide docking and MM-GBSA calculations incorrectly predict the binding modes for some ligands. The method also helps separate the force field error from the ligand sampling error, such that deviations in the predicted binding free energy from the experimental values likely indicate possible inaccuracies in the force field. An error in the force field for a subset of the ligands studied was identified using this method, and improved free energy results were obtained by correcting the partial charges assigned to the

  4. Calculation of Free-Free Opacities

    Science.gov (United States)

    Bhatia, A. K.; Maiden, D.; Ritchie, A. B., Jr.

    2003-01-01

    Free-free absorption is an important contribution to the opacity for radiation transport through hot materials Temperatures can be as high as several keV, such that it becomes a computational challenge to solve the Schrodinger equation efficiently for rapidly oscillating continuum functions for high angular momenta. Several groups\\footnots, including ours, have studied the phase amplitude solution (PAS) of the Schrodinger equation, in which one solves equations for the wave function amplitude and phase, which are: smooth functions of the electron energy. It is also important to have an accurate Schroudinger benchmark for the development of the PAS method. We present results for dipole matrix elements, Gaunt factors, and cross sections for the absorption of radiation at various energies for Cs XIX at temperature=100 eV and density=0.187 g/cc for our newly developed PAS and Schrodinger benchmark.

  5. Free-Energy Calculations. A Mathematical Perspective

    Science.gov (United States)

    Pohorille, Andrzej

    2015-01-01

    conductance, defined as the ratio of ionic current through the channel to applied voltage, can be calculated in MD simulations by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. If the current is small, a voltage significantly higher than the experimental one needs to be applied to collect sufficient statistics of ion crossing events. Then, the calculated conductance has to be extrapolated to the experimental voltage using procedures of unknown accuracy. Instead, we propose an alternative approach that applies if ion transport through channels can be described with sufficient accuracy by the one-dimensional diffusion equation in the potential given by the free energy profile and applied voltage. Then, it is possible to test the assumptions of the equation, recover the full voltage/current dependence, determine the reliability of the calculated conductance and reconstruct the underlying (equilibrium) free energy profile, all from MD simulations at a single voltage. We will present the underlying theory, model calculations that test this theory and simulations on ion conductance through a channel that has been extensively studied experimentally. To our knowledge this is the first case in which the complete, experimentally measured dependence of the current on applied voltage has been reconstructed from MD simulations.

  6. Calculation of the Local Free Energy Landscape in the Restricted Region by the Modified Tomographic Method.

    Science.gov (United States)

    Chen, Changjun

    2016-03-31

    The free energy landscape is the most important information in the study of the reaction mechanisms of the molecules. However, it is difficult to calculate. In a large collective variable space, a molecule must take a long time to obtain the sufficient sampling during the simulation. To save the calculation quantity, decreasing the sampling region and constructing the local free energy landscape is required in practice. However, the restricted region in the collective variable space may have an irregular shape. Simply restricting one or more collective variables of the molecule cannot satisfy the requirement. In this paper, we propose a modified tomographic method to perform the simulation. First, it divides the restricted region by some hyperplanes and connects the centers of hyperplanes together by a curve. Second, it forces the molecule to sample on the curve and the hyperplanes in the simulation and calculates the free energy data on them. Finally, all the free energy data are combined together to form the local free energy landscape. Without consideration of the area outside the restricted region, this free energy calculation can be more efficient. By this method, one can further optimize the path quickly in the collective variable space.

  7. FreeSASA: An open source C library for solvent accessible surface area calculations.

    Science.gov (United States)

    Mitternacht, Simon

    2016-01-01

    Calculating solvent accessible surface areas (SASA) is a run-of-the-mill calculation in structural biology. Although there are many programs available for this calculation, there are no free-standing, open-source tools designed for easy tool-chain integration. FreeSASA is an open source C library for SASA calculations that provides both command-line and Python interfaces in addition to its C API. The library implements both Lee and Richards' and Shrake and Rupley's approximations, and is highly configurable to allow the user to control molecular parameters, accuracy and output granularity. It only depends on standard C libraries and should therefore be easy to compile and install on any platform. The library is well-documented, stable and efficient. The command-line interface can easily replace closed source legacy programs, with comparable or better accuracy and speed, and with some added functionality.

  8. Incorporating the effect of ionic strength in free energy calculations using explicit ions

    NARCIS (Netherlands)

    Donnini, S; Mark, AE; Juffer, AH; Villa, Alessandra

    2005-01-01

    The incorporation of explicit ions to mimic the effect of ionic strength or to neutralize the overall charge on a system in free energy calculations using molecular dynamics simulations is investigated. The difference in the free energy of hydration between two triosephosphate isomerase inhibitors

  9. Dispersion Free Doped and Undoped AlGaN/GaN HEMTs on Sapphire and SiC Substrates

    NARCIS (Netherlands)

    Kraemer, M.C.J.C.M.; Jacobs, B.; Kwaspen, J.J.M.; Suijker, E.M.; Hek, A.P. de; Karouta, F.; Kaufmann, L.M.F.; Hoskens, R.C.P.

    2004-01-01

    We present dispersion free pulsed current voltage (I-V) and radio frequency (RF) power results of undoped and doped AlGaN/GaN HEMTs on sapphire and SiC substrates. The most significant processing step leading to these results is the application of a reactive ion etching (RIE) argon (Ar) plasma

  10. Refractory Graft-Versus-Host Disease-Free, Relapse-Free Survival as an Accurate and Easy-to-Calculate Endpoint to Assess the Long-Term Transplant Success.

    Science.gov (United States)

    Kawamura, Koji; Nakasone, Hideki; Kurosawa, Saiko; Yoshimura, Kazuki; Misaki, Yukiko; Gomyo, Ayumi; Hayakawa, Jin; Tamaki, Masaharu; Akahoshi, Yu; Kusuda, Machiko; Kameda, Kazuaki; Wada, Hidenori; Ishihara, Yuko; Sato, Miki; Terasako-Saito, Kiriko; Kikuchi, Misato; Kimura, Shun-Ichi; Tanihara, Aki; Kako, Shinichi; Kanamori, Heiwa; Mori, Takehiko; Takahashi, Satoshi; Taniguchi, Shuichi; Atsuta, Yoshiko; Kanda, Yoshinobu

    2018-02-21

    The aim of this study was to develop a new composite endpoint that accurately reflects the long-term success of allogeneic hematopoietic stem cell transplantation (allo-HSCT), as the conventional graft-versus-host disease (GVHD)-free, relapse-free survival (GRFS) overestimates the impact of GVHD. First, we validated current GRFS (cGRFS), which recently was proposed as a more accurate endpoint of long-term transplant success. cGRFS was defined as survival without disease relapse/progression or active chronic GVHD at a given time after allo-HSCT, calculated using 2 distinct methods: a linear combination of a Kaplan-Meier estimates approach and a multistate modelling approach. Next, we developed a new composite endpoint, refractory GRFS (rGRFS). rGRFS was calculated similarly to conventional GRFS treating grade III to IV acute GVHD, chronic GVHD requiring systemic treatment, and disease relapse/progression as events, except that GVHD that resolved and did not require systemic treatment at the last evaluation was excluded as an event in rGRFS. The 2 cGRFS curves obtained using 2 different approaches were superimposed and both were superior to that of conventional GRFS, reflecting the proportion of patients with resolved chronic GVHD. Finally, the curves of cGRFS and rGRFS overlapped after the first 2 years of post-transplant follow-up. These results suggest that cGRFS and rGRFS more accurately reflect transplant success than conventional GRFS. Especially, rGRFS can be more easily calculated than cGRFS and analyzed with widely used statistical approaches, whereas cGRFS more accurately represents the burden of GVHD-related morbidity in the first 2 years after transplantation. Copyright © 2018 The American Society for Blood and Marrow Transplantation. Published by Elsevier Inc. All rights reserved.

  11. Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

    International Nuclear Information System (INIS)

    Artem’ev, V. A.; Nezvanov, A. Yu.; Nesvizhevsky, V. V.

    2016-01-01

    We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2–5 nm and for neutron energies 3 × 10 -7 –10 -3 eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder

  12. Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

    Science.gov (United States)

    Artem'ev, V. A.; Nezvanov, A. Yu.; Nesvizhevsky, V. V.

    2016-01-01

    We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2-5 nm and for neutron energies 3 × 10-7-10-3 eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder.

  13. Precise calculations in simulations of the interaction of low energy neutrons with nano-dispersed media

    Energy Technology Data Exchange (ETDEWEB)

    Artem’ev, V. A., E-mail: niitm@inbox.ru [Research Institute of Materials Technology (Russian Federation); Nezvanov, A. Yu. [Moscow State Industrial University (Russian Federation); Nesvizhevsky, V. V. [Institut Max von Laue—Paul Langevin (France)

    2016-01-15

    We discuss properties of the interaction of slow neutrons with nano-dispersed media and their application for neutron reflectors. In order to increase the accuracy of model simulation of the interaction of neutrons with nanopowders, we perform precise quantum mechanical calculation of potential scattering of neutrons on single nanoparticles using the method of phase functions. We compare results of precise calculations with those performed within first Born approximation for nanodiamonds with the radius of 2–5 nm and for neutron energies 3 × 10{sup -7}–10{sup -3} eV. Born approximation overestimates the probability of scattering to large angles, while the accuracy of evaluation of integral characteristics (cross sections, albedo) is acceptable. Using Monte-Carlo method, we calculate albedo of neutrons from different layers of piled up diamond nanopowder.

  14. Peptide Free Energy Landscapes Calibrated by Molecular Orbital Calculations

    OpenAIRE

    Ono, S.; Kuroda, M.; Higo, J.; Kamiya, N.; Nakajima, N.; Nakamura, H.

    2002-01-01

    Free energy landscapes of peptide conformations werecalibrated by ab initiomolecular orbital calculations, after enhancedconformational sampling using the multicanonical molecular dynamicssimulations. Three different potentials of mean force for an isolateddipeptide were individually obtained using the conventional force fields,AMBER parm94, AMBER parm96, and CHARMm22. Each potential ofmean force was calibrated based on the umbrella sampling algorithm fromthe adiabatic energy map that was cal...

  15. Free energies of binding from large-scale first-principles quantum mechanical calculations: application to ligand hydration energies.

    Science.gov (United States)

    Fox, Stephen J; Pittock, Chris; Tautermann, Christofer S; Fox, Thomas; Christ, Clara; Malcolm, N O J; Essex, Jonathan W; Skylaris, Chris-Kriton

    2013-08-15

    Schemes of increasing sophistication for obtaining free energies of binding have been developed over the years, where configurational sampling is used to include the all-important entropic contributions to the free energies. However, the quality of the results will also depend on the accuracy with which the intermolecular interactions are computed at each molecular configuration. In this context, the energy change associated with the rearrangement of electrons (electronic polarization and charge transfer) upon binding is a very important effect. Classical molecular mechanics force fields do not take this effect into account explicitly, and polarizable force fields and semiempirical quantum or hybrid quantum-classical (QM/MM) calculations are increasingly employed (at higher computational cost) to compute intermolecular interactions in free-energy schemes. In this work, we investigate the use of large-scale quantum mechanical calculations from first-principles as a way of fully taking into account electronic effects in free-energy calculations. We employ a one-step free-energy perturbation (FEP) scheme from a molecular mechanical (MM) potential to a quantum mechanical (QM) potential as a correction to thermodynamic integration calculations within the MM potential. We use this approach to calculate relative free energies of hydration of small aromatic molecules. Our quantum calculations are performed on multiple configurations from classical molecular dynamics simulations. The quantum energy of each configuration is obtained from density functional theory calculations with a near-complete psinc basis set on over 600 atoms using the ONETEP program.

  16. Computational scheme for pH-dependent binding free energy calculation with explicit solvent.

    Science.gov (United States)

    Lee, Juyong; Miller, Benjamin T; Brooks, Bernard R

    2016-01-01

    We present a computational scheme to compute the pH-dependence of binding free energy with explicit solvent. Despite the importance of pH, the effect of pH has been generally neglected in binding free energy calculations because of a lack of accurate methods to model it. To address this limitation, we use a constant-pH methodology to obtain a true ensemble of multiple protonation states of a titratable system at a given pH and analyze the ensemble using the Bennett acceptance ratio (BAR) method. The constant pH method is based on the combination of enveloping distribution sampling (EDS) with the Hamiltonian replica exchange method (HREM), which yields an accurate semi-grand canonical ensemble of a titratable system. By considering the free energy change of constraining multiple protonation states to a single state or releasing a single protonation state to multiple states, the pH dependent binding free energy profile can be obtained. We perform benchmark simulations of a host-guest system: cucurbit[7]uril (CB[7]) and benzimidazole (BZ). BZ experiences a large pKa shift upon complex formation. The pH-dependent binding free energy profiles of the benchmark system are obtained with three different long-range interaction calculation schemes: a cutoff, the particle mesh Ewald (PME), and the isotropic periodic sum (IPS) method. Our scheme captures the pH-dependent behavior of binding free energy successfully. Absolute binding free energy values obtained with the PME and IPS methods are consistent, while cutoff method results are off by 2 kcal mol(-1) . We also discuss the characteristics of three long-range interaction calculation methods for constant-pH simulations. © 2015 The Protein Society.

  17. Quantitative agreement between [(15)O]H2O PET and model free QUASAR MRI-derived cerebral blood flow and arterial blood volume

    NARCIS (Netherlands)

    Heijtel, D. F. R.; Petersen, E. T.; Mutsaerts, H. J. M. M.; Bakker, E.; Schober, P.; Stevens, M. F.; van Berckel, B. N. M.; Majoie, C. B. L. M.; Booij, J.; van Osch, M. J. P.; van Bavel, E. T.; Boellaard, R.; Lammertsma, A. A.; Nederveen, A. J.

    2016-01-01

    The purpose of this study was to assess whether there was an agreement between quantitative cerebral blood flow (CBF) and arterial cerebral blood volume (CBVA) measurements by [(15)O]H2O positron emission tomography (PET) and model-free QUASAR MRI. Twelve healthy subjects were scanned within a week

  18. Improved calculation of the equilibrium magnetization of arterial blood in arterial spin labeling

    DEFF Research Database (Denmark)

    Ahlgren, André; Wirestam, Ronnie; Knutsson, Linda

    2018-01-01

    PURPOSE: To propose and assess an improved method for calculating the equilibrium magnetization of arterial blood ( M0a), used for calibration of perfusion estimates in arterial spin labeling. METHODS: Whereas standard M0a calculation is based on dividing a proton density-weighted image by an ave...

  19. Free Energy Minimization Calculation of Complex Chemical Equilibria. Reduction of Silicon Dioxide with Carbon at High Temperature.

    Science.gov (United States)

    Wai, C. M.; Hutchinson, S. G.

    1989-01-01

    Discusses the calculation of free energy in reactions between silicon dioxide and carbon. Describes several computer programs for calculating the free energy minimization and their uses in chemistry classrooms. Lists 16 references. (YP)

  20. Advanced feeder-free generation of induced pluripotent stem cells directly from blood cells.

    Science.gov (United States)

    Trokovic, Ras; Weltner, Jere; Nishimura, Ken; Ohtaka, Manami; Nakanishi, Mahito; Salomaa, Veikko; Jalanko, Anu; Otonkoski, Timo; Kyttälä, Aija

    2014-12-01

    Generation of validated human induced pluripotent stem cells (iPSCs) for biobanking is essential for exploring the full potential of iPSCs in disease modeling and drug discovery. Peripheral blood mononuclear cells (PBMCs) are attractive targets for reprogramming, because blood is collected by a routine clinical procedure and is a commonly stored material in biobanks. Generation of iPSCs from blood cells has previously been reported using integrative retroviruses, episomal Sendai viruses, and DNA plasmids. However, most of the published protocols require expansion and/or activation of a specific cell population from PBMCs. We have recently collected a PBMC cohort from the Finnish population containing more than 2,000 subjects. Here we report efficient generation of iPSCs directly from PBMCs in feeder-free conditions in approximately 2 weeks. The produced iPSC clones are pluripotent and transgene-free. Together, these properties make this novel method a powerful tool for large-scale reprogramming of PBMCs and for iPSC biobanking. ©AlphaMed Press.

  1. Review of specific effects in atmospheric dispersion calculations

    International Nuclear Information System (INIS)

    Underwood, B.Y.; Cooper, P.J.; Holloway, N.J.; Kaiser, G.D.; Nixon, W.

    1984-01-01

    This report consists of a series of 7 individual review chapters -written between 1980 and 1983- together with a summary document linking and overviewing the work. The topics covered are as follows: ''atmospheric dispersion in urban environments''; ''topographical effects in nuclear safety studies''; coastal effects and transport over water''; ''time-varying meteorology in consequence assessment''; ''building effects in nuclear safety studies''; effect of variations in mixing height on atmospheric dispersion''; ''the effect of turning of the wind with height on lateral dispersion''. Although the reviews are, on the whole, general in approach, emphasis has been given where appropriate to the impact of various phenomena on the assessment of reactor accident consequences. In general the work focuses on the 0-100 km range of distance downwind of the source. The reviews fulfil several functions: they serve as introductions to the subject areas; they outline theoretical and experimental developments; they act as reference documents providing a copious source of references for more detailed investigation of particular points; they raise unresolved technical issues and attempt to indicate principal uncertainties; they point to areas requiring further development

  2. Effects of Single Dose Energy Drink on QT and P-Wave Dispersion

    Directory of Open Access Journals (Sweden)

    Huseyin Arinc

    2013-12-01

    Full Text Available INTRODUCTION: Aim of this study is to evaluate the cardiac electrophysiological effects of energy drink (Red Bull on QT and P duration and dispersion on surface electrocardiogram. METHODS: Twenty healthy volunteers older than 17 years of age were included the study. Subjects with a cardiac rhythm except sinus rhythm, history of atrial or ventricular arrhythmia, family history of premature sudden cardiac death, palpitations, T-wave abnormalities, QTc interval greater than 440 milliseconds, or those P-waves and QT intervals unavailable in at least eight ECG leads were excluded. Subjects having insomnia, lactose intolerance, caffeine allergy, recurrent headaches, depression, any psychiatric condition, and history of alcohol or drug abuse, pregnant or lactating women were also excluded from participation. 12 lead ECG was obtained before and after consumption of 250 cc enegry drink. QT and P-wave dispersion was calculated. RESULTS: No significant difference have occurred in heart rate (79 ± 14 vs.81 ±13, p=0.68, systolic pressure (114 ± 14 vs.118 ± 16,p=0.38, diastolic blood pressure (74 ± 12 vs.76 ± 14, p=0.64, QT dispersion (58 ± 12 vs. 57 ± 22, p= 0.785 and P-wave dispersion (37 ± 7 vs. 36 ± 13, p= 0.755 between before and 2 hours after consumption of energy drink. DISCUSSION AND CONCLUSION: Consumption of single dose energy drink doesn't affect QT dispersion and P-wave dispersion, heart rate and blood pressure in healthy adults.

  3. Structure and stability of acrolein and allyl alcohol networks on Ag(111) from density functional theory based calculations with dispersion corrections

    Science.gov (United States)

    Ferullo, Ricardo M.; Branda, Maria Marta; Illas, Francesc

    2013-11-01

    The interaction of acrolein and allyl alcohol with the Ag(111) surface has been studied by means of periodic density functional theory based calculations including explicitly dispersion terms. Different coverage values have been explored going from isolated adsorbed molecules to isolated dimers, interacting dimers or ordered overlayers. The inclusion of the dispersion terms largely affects the calculated values of the adsorption energy and also the distance between adsorbed molecule and the metallic surface but much less the adsorbate-adsorbate interactions. Owing to the large dipole moment of acrolein, the present calculations predict that at high coverage this molecule forms a stable extensive two-dimensional network on the surface, caused by the alignment of the adsorbate dipoles. For the case of allyl alcohol, dimers and complex networks exhibit similar stability.

  4. Atmospheric Dispersion Models for the Calculation of Environmental Impact: A Comparative Study

    International Nuclear Information System (INIS)

    Caputo, Marcelo; Gimenez, Marcelo; Felicelli, Sergio; Schlamp, Miguel

    2000-01-01

    In this paper some new comparisons are presented between the codes AERMOD, HPDM and HYSPLIT.The first two are Gaussian stationary plume codes and they were developed to calculate environmental impact produced by chemical contaminants.HYSPLIT is a hybrid code because it uses a Lagrangian reference system to describe the transport of a puff center of mass and uses an Eulerian system to describe the dispersion within the puff.The meteorological and topographic data used in the present work were obtained from runs of the prognostic code RAMS, provided by NOAA. The emission was fixed in 0.3 g/s , 284 K and 0 m/s .The surface rough was fixed in 0.1m and flat terrain was considered.In order to analyze separate effects and to go deeper in the comparison, the meteorological data was split into two, depending on the atmospheric stability class (F to B), and the wind direction was fixed to neglect its contribution to the contaminant dispersion.The main contribution of this work is to provide recommendations about the validity range of each code depending on the model used.In the case of Gaussian models the validity range is fixed by the distance in which the atmospheric condition can be consider homogeneous.In the other hand the validity range of HYSPLIT's model is determined by the spatial extension of the meteorological data.The results obtained with the three codes are comparable if the emission is in equilibrium with the environment.This means that the gases were emitted at the same temperature of the medium with zero velocity.There was an important difference between the dispersion parameters used by the Gaussian codes

  5. Accurate structures and energetics of neutral-framework zeotypes from dispersion-corrected DFT calculations

    Science.gov (United States)

    Fischer, Michael; Angel, Ross J.

    2017-05-01

    Density-functional theory (DFT) calculations incorporating a pairwise dispersion correction were employed to optimize the structures of various neutral-framework compounds with zeolite topologies. The calculations used the PBE functional for solids (PBEsol) in combination with two different dispersion correction schemes, the D2 correction devised by Grimme and the TS correction of Tkatchenko and Scheffler. In the first part of the study, a benchmarking of the DFT-optimized structures against experimental crystal structure data was carried out, considering a total of 14 structures (8 all-silica zeolites, 4 aluminophosphate zeotypes, and 2 dense phases). Both PBEsol-D2 and PBEsol-TS showed an excellent performance, improving significantly over the best-performing approach identified in a previous study (PBE-TS). The temperature dependence of lattice parameters and bond lengths was assessed for those zeotypes where the available experimental data permitted such an analysis. In most instances, the agreement between DFT and experiment improved when the experimental data were corrected for the effects of thermal motion and when low-temperature structure data rather than room-temperature structure data were used as a reference. In the second part, a benchmarking against experimental enthalpies of transition (with respect to α-quartz) was carried out for 16 all-silica zeolites. Excellent agreement was obtained with the PBEsol-D2 functional, with the overall error being in the same range as the experimental uncertainty. Altogether, PBEsol-D2 can be recommended as a computationally efficient DFT approach that simultaneously delivers accurate structures and energetics of neutral-framework zeotypes.

  6. Seasonal and biological variation of blood concentrations of total cholesterol, dehydroepiandrosterone sulfate, hemoglobin A(1c), IgA, prolactin, and free testosterone in healthy women

    DEFF Research Database (Denmark)

    Garde, A H; Hansen, Åse Marie; Skovgaard, L T

    2000-01-01

    Concentrations of physiological response variables fluctuate over time. The present study describes within-day and seasonal fluctuations for total cholesterol, dehydroepiandrosterone sulfate (DHEA-S), hemoglobin A(1c) (HbA(1c)), IgA, prolactin, and free testosterone in blood, and estimates within......- (CV(i)) and between-subject (CV(g)) CVs for healthy women. In addition, the index of individuality, prediction intervals, and power calculations were derived....

  7. A model for the calculation of dispersion, advection and deposition of polluants in the atmosphere

    International Nuclear Information System (INIS)

    Doron, E.

    1981-08-01

    A numerical model for the prediction of atmospheric pollutants concentrations as a function of time and location is described. The model includes effects of dispersion, advection and deposition of the pollutant. Topographic influences are included through the introduction of a terrain following vertical coordinate. The wind field, needed for the calculation of the advection, is obtained from a time series of objective analysis of actual wind measurements. A unique feature of the model is the use of the logarithm of the concentration as the predicted variable. For a concentration distribution close to Gaussian, the distribution of this variable is close to parabolic. Thus, a polynomial of low order can be fitted to the distribution and then used for the calculation of derivatives of the advection and diffusion terms with great accuracy. The fitting method used was the cubic splines method. Initial experiments with the method included tests of the interpolation methods, which were found to be very accurate, and a few dispersion and advection experiments designed for an initial check of the influence of vertical wind shear, topography and changes of wind speed and direction with time. The results of these experiments show that the model has a marked advantage over the Gaussian model but its use requires more advanced computing facilities. (author)

  8. The calculation of surface free energy based on embedded atom method for solid nickel

    International Nuclear Information System (INIS)

    Luo Wenhua; Hu Wangyu; Su Kalin; Liu Fusheng

    2013-01-01

    Highlights: ► A new solution for accurate prediction of surface free energy based on embedded atom method was proposed. ► The temperature dependent anisotropic surface energy of solid nickel was obtained. ► In isotropic environment, the approach does not change most predictions of bulk material properties. - Abstract: Accurate prediction of surface free energy of crystalline metals is a challenging task. The theory calculations based on embedded atom method potentials often underestimate surface free energy of metals. With an analytical charge density correction to the argument of the embedding energy of embedded atom method, an approach to improve the prediction for surface free energy is presented. This approach is applied to calculate the temperature dependent anisotropic surface energy of bulk nickel and surface energies of nickel nanoparticles, and the obtained results are in good agreement with available experimental data.

  9. Eulerian-Lagrangian solution of the convection-dispersion equation in natural coordinates

    Science.gov (United States)

    Cheng, Ralph T.; Casulli, Vincenzo; Milford, S. Nevil

    1984-01-01

    The vast majority of numerical investigations of transport phenomena use an Eulerian formulation for the convenience that the computational grids are fixed in space. An Eulerian-Lagrangian method (ELM) of solution for the convection-dispersion equation is discussed and analyzed. The ELM uses the Lagrangian concept in an Eulerian computational grid system. The values of the dependent variable off the grid are calculated by interpolation. When a linear interpolation is used, the method is a slight improvement over the upwind difference method. At this level of approximation both the ELM and the upwind difference method suffer from large numerical dispersion. However, if second-order Lagrangian polynomials are used in the interpolation, the ELM is proven to be free of artificial numerical dispersion for the convection-dispersion equation. The concept of the ELM is extended for treatment of anisotropic dispersion in natural coordinates. In this approach the anisotropic properties of dispersion can be conveniently related to the properties of the flow field. Several numerical examples are given to further substantiate the results of the present analysis.

  10. Analysis of the analytic formulae application area for free oscillation frequency calculation in isochronous cyclotrons

    International Nuclear Information System (INIS)

    Kiyan, I.N.; Taraszkiewicz, R.

    2005-01-01

    Selection of optimal analytic formulae for calculation of free oscillation frequencies of the particles in isochronous cyclotrons, ν r (r) and ν z (r), and their application area are described. The selected formulae are used in the program BORP SR - Betatron Oscillation Research Program Second Release - written in C++ with the help of MS Visual C++ .NET. The free oscillation frequencies, calculated by using the program, are used for the evaluation of the modeled regimes of the work of the AIC144 isochronous cyclotron. The analytic formulae were selected by comparing the results of the calculations performed by using formulae adduced by T.Stammbach, Y.Jongen - S.Zaremba, V.V.Kolga with the results of the calculations performed by using the CYCLOPS iterative program, developed by M.M.Gordon. The least difference in the calculation results was obtained for the analytic formulae adduced by V.V.Kolga. The ν r (r) calculation difference ranged from -0.5 to 1.5% and the ν z (r) calculation difference ranged from -5 to 4% for the working radii of the isochronous cyclotron. As the beam was obtained, the selected analytic formulae can be successfully used in the program BORP SR for free oscillation frequency calculation during the evaluation of the modeled regimes of the work of different isochronous cyclotrons

  11. Calculation of three-dimensional fluid flow with multiple free surfaces

    International Nuclear Information System (INIS)

    Vander Vorst, M.J.; Chan, R.K.C.

    1978-01-01

    This paper presents a method for computing incompressible fluid flows with multiple free surfaces which are not restricted in their orientation. The method is presented in the context of the three-dimensional flow in a Mark I reactor pressure suppression system immediately following a postulated loss of coolant accident. The assumption of potential flow is made. The numerical method is a mixed Eulerian-Lagrangian formulation with the interior treated as Eulerian and the free surfaces as Lagrangian. The accuracy of solution hinges on the careful treatment of two important aspects. First, the Laplace equation for the potential is solved at interior points of the Eulerian finite difference mesh using a three-dimensional ''irregular star'' so that boundary conditions can be imposed at the exact position of the free surface. Second, the Lagrangian free surfaces are composed of triangular elements, upon each vertex of which is applied the fully nonlinear Bernoulli equation. One result of these calculations is the transient load on the suppression vessel during the vent clearing and bubble formation events of a loss of coolant accident

  12. Differentiation of monkey embryonic stem cells to hepatocytes by feeder-free dispersion culture and expression analyses of cytochrome p450 enzymes responsible for drug metabolism.

    Science.gov (United States)

    Maruyama, Junya; Matsunaga, Tamihide; Yamaori, Satoshi; Sakamoto, Sakae; Kamada, Noboru; Nakamura, Katsunori; Kikuchi, Shinji; Ohmori, Shigeru

    2013-01-01

    We reported previously that monkey embryonic stem cells (ESCs) were differentiated into hepatocytes by formation of embryoid bodies (EBs). However, this EB formation method is not always efficient for assays using a large number of samples simultaneously. A dispersion culture system, one of the differentiation methods without EB formation, is able to more efficiently provide a large number of feeder-free undifferentiated cells. A previous study demonstrated the effectiveness of the Rho-associated kinase inhibitor Y-27632 for feeder-free dispersion culture and induction of differentiation of monkey ESCs into neural cells. In the present study, the induction of differentiation of cynomolgus monkey ESCs (cmESCs) into hepatocytes was performed by the dispersion culture method, and the expression and drug inducibility of cytochrome P450 (CYP) enzymes in these hepatocytes were examined. The cmESCs were successfully differentiated into hepatocytes under feeder-free dispersion culture conditions supplemented with Y-27632. The hepatocytes differentiated from cmESCs expressed the mRNAs for three hepatocyte marker genes (α-fetoprotein, albumin, CYP7A1) and several CYP enzymes, as measured by real-time polymerase chain reaction. In particular, the basal expression of cmCYP3A4 (3A8) in these hepatocytes was detected at mRNA and enzyme activity (testosterone 6β-hydroxylation) levels. Furthermore, the expression and activity of cmCYP3A4 (3A8) were significantly upregulated by rifampicin. These results indicated the effectiveness of Y-27632 supplementation for feeder-free dispersed culture and induction of differentiation into hepatocytes, and the expression of functional CYP enzyme(s) in cmESC-derived hepatic cells.

  13. Long-term blood glucose monitoring with implanted telemetry device in conscious and stress-free cynomolgus monkeys.

    Science.gov (United States)

    Wang, B; Sun, G; Qiao, W; Liu, Y; Qiao, J; Ye, W; Wang, H; Wang, X; Lindquist, R; Wang, Y; Xiao, Y-F

    2017-09-01

    Continuous blood glucose monitoring, especially long-term and remote, in diabetic patients or research is very challenging. Nonhuman primate (NHP) is an excellent model for metabolic research, because NHPs can naturally develop Type 2 diabetes mellitus (T2DM) similarly to humans. This study was to investigate blood glucose changes in conscious, moving-free cynomolgus monkeys (Macaca fascicularis) during circadian, meal, stress and drug exposure. Blood glucose, body temperature and physical activities were continuously and simultaneously recorded by implanted HD-XG telemetry device for up to 10 weeks. Blood glucose circadian changes in normoglycemic monkeys significantly differed from that in diabetic animals. Postprandial glucose increase was more obvious after afternoon feeding. Moving a monkey from its housing cage to monkey chair increased blood glucose by 30% in both normoglycemic and diabetic monkeys. Such increase in blood glucose declined to the pre-procedure level in 30 min in normoglycemic animals and >2 h in diabetic monkeys. Oral gavage procedure alone caused hyperglycemia in both normoglycemic and diabetic monkeys. Intravenous injection with the stress hormones, angiotensin II (2 μg/kg) or norepinephrine (0.4 μg/kg), also increased blood glucose level by 30%. The glucose levels measured by the telemetry system correlated significantly well with glucometer readings during glucose tolerance tests (ivGTT or oGTT), insulin tolerance test (ITT), graded glucose infusion (GGI) and clamp. Our data demonstrate that the real-time telemetry method is reliable for monitoring blood glucose remotely and continuously in conscious, stress-free, and moving-free NHPs with the advantages highly valuable to diabetes research and drug discovery.

  14. Source-receptor matrix calculation with a Lagrangian particle dispersion model in backward mode

    Directory of Open Access Journals (Sweden)

    P. Seibert

    2004-01-01

    Full Text Available The possibility to calculate linear-source receptor relationships for the transport of atmospheric trace substances with a Lagrangian particle dispersion model (LPDM running in backward mode is shown and presented with many tests and examples. This mode requires only minor modifications of the forward LPDM. The derivation includes the action of sources and of any first-order processes (transformation with prescribed rates, dry and wet deposition, radioactive decay, etc.. The backward mode is computationally advantageous if the number of receptors is less than the number of sources considered. The combination of an LPDM with the backward (adjoint methodology is especially attractive for the application to point measurements, which can be handled without artificial numerical diffusion. Practical hints are provided for source-receptor calculations with different settings, both in forward and backward mode. The equivalence of forward and backward calculations is shown in simple tests for release and sampling of particles, pure wet deposition, pure convective redistribution and realistic transport over a short distance. Furthermore, an application example explaining measurements of Cs-137 in Stockholm as transport from areas contaminated heavily in the Chernobyl disaster is included.

  15. Theory of dispersive microlenses

    Science.gov (United States)

    Herman, B.; Gal, George

    1993-01-01

    A dispersive microlens is a miniature optical element which simultaneously focuses and disperses light. Arrays of dispersive mircolenses have potential applications in multicolor focal planes. They have a 100 percent optical fill factor and can focus light down to detectors of diffraction spot size, freeing up areas on the focal plane for on-chip analog signal processing. Use of dispersive microlenses allows inband color separation within a pixel and perfect scene registration. A dual-color separation has the potential for temperature discrimination. We discuss the design of dispersive microlenses and present sample results for efficient designs.

  16. Optimizing the method for generation of integration-free induced pluripotent stem cells from human peripheral blood.

    Science.gov (United States)

    Gu, Haihui; Huang, Xia; Xu, Jing; Song, Lili; Liu, Shuping; Zhang, Xiao-Bing; Yuan, Weiping; Li, Yanxin

    2018-06-15

    Generation of induced pluripotent stem cells (iPSCs) from human peripheral blood provides a convenient and low-invasive way to obtain patient-specific iPSCs. The episomal vector is one of the best approaches for reprogramming somatic cells to pluripotent status because of its simplicity and affordability. However, the efficiency of episomal vector reprogramming of adult peripheral blood cells is relatively low compared with cord blood and bone marrow cells. In the present study, integration-free human iPSCs derived from peripheral blood were established via episomal technology. We optimized mononuclear cell isolation and cultivation, episomal vector promoters, and a combination of transcriptional factors to improve reprogramming efficiency. Here, we improved the generation efficiency of integration-free iPSCs from human peripheral blood mononuclear cells by optimizing the method of isolating mononuclear cells from peripheral blood, by modifying the integration of culture medium, and by adjusting the duration of culture time and the combination of different episomal vectors. With this optimized protocol, a valuable asset for banking patient-specific iPSCs has been established.

  17. User Performance Evaluation of Four Blood Glucose Monitoring Systems Applying ISO 15197:2013 Accuracy Criteria and Calculation of Insulin Dosing Errors.

    Science.gov (United States)

    Freckmann, Guido; Jendrike, Nina; Baumstark, Annette; Pleus, Stefan; Liebing, Christina; Haug, Cornelia

    2018-04-01

    The international standard ISO 15197:2013 requires a user performance evaluation to assess if intended users are able to obtain accurate blood glucose measurement results with a self-monitoring of blood glucose (SMBG) system. In this study, user performance was evaluated for four SMBG systems on the basis of ISO 15197:2013, and possibly related insulin dosing errors were calculated. Additionally, accuracy was assessed in the hands of study personnel. Accu-Chek ® Performa Connect (A), Contour ® plus ONE (B), FreeStyle Optium Neo (C), and OneTouch Select ® Plus (D) were evaluated with one test strip lot. After familiarization with the systems, subjects collected a capillary blood sample and performed an SMBG measurement. Study personnel observed the subjects' measurement technique. Then, study personnel performed SMBG measurements and comparison measurements. Number and percentage of SMBG measurements within ± 15 mg/dl and ± 15% of the comparison measurements at glucose concentrations performed by lay-users. The study was registered at ClinicalTrials.gov (NCT02916576). Ascensia Diabetes Care Deutschland GmbH.

  18. Energy dispersive X-ray fluorescence spectrometry for the direct multi-element analysis of dried blood spots

    Science.gov (United States)

    Marguí, E.; Queralt, I.; García-Ruiz, E.; García-González, E.; Rello, L.; Resano, M.

    2018-01-01

    Home-based collection protocols for clinical specimens are actively pursued as a means of improving life quality of patients. In this sense, dried blood spots (DBS) are proposed as a non-invasive and even self-administered alternative to sampling whole venous blood. This contribution explores the potential of energy dispersive X-ray fluorescence spectrometry for the simultaneous and direct determination of some major (S, Cl, K, Na), minor (P, Fe) and trace (Ca, Cu, Zn) elements in blood, after its deposition onto clinical filter papers, thus giving rise to DBS. For quantification purposes the best strategy was to use matrix-matched blood samples of known analyte concentrations. The accuracy and precision of the method were evaluated by analysis of a blood reference material (Seronorm™ trace elements whole blood L3). Quantitative results were obtained for the determination of P, S, Cl, K and Fe, and limits of detection for these elements were adequate, taking into account their typical concentrations in real blood samples. Determination of Na, Ca, Cu and Zn was hampered by the occurrence of high sample support (Na, Ca) and instrumental blanks (Cu, Zn). Therefore, the quantitative determination of these elements at the levels expected in blood samples was not feasible. The methodology developed was applied to the analysis of several blood samples and the results obtained were compared with those reported by standard techniques. Overall, the performance of the method developed is promising and it could be used to determine the aforementioned elements in blood samples in a simple, fast and economic way. Furthermore, its non-destructive nature enables further analyses by means of complementary techniques to be carried out.

  19. Harmonization of French and German calculation procedures for atmospheric dispersion following accidental releases from nuclear power plants

    International Nuclear Information System (INIS)

    Crabol, B.; Romeo, E.; Nester, K.

    1992-01-01

    In case of an accident in a nuclear power plant near the French-German border different schemes for dispersion calculations in both countries will currently be applied. An intercomparison of these schemes initiated from the German-French Commission for the safety of nuclear installations (DFK) revealed in some meteorological situations large differences in the resulting concentrations for radionuclides. An ad hoc working group was installed by the DFK with the mandate to analyse the reasons for the different model results and also to consider new theoretical concepts. The working group has agreed to apply a Gaussian puff model for emergency response calculations. The results of the model based on turbulence parameterization via similarity approach or spectral theory - have been compared with tracer experiments for different emission heights and atmospheric stability regimes. As a reference the old modelling approaches have been included in the study. The simulations with the similarity approach and the spectral theory show a slightly better agreement to the measured concentration data than the schemes used in the past. Instead of diffusion categories both new approaches allow a continuous characterization of the atmospheric dispersion conditions. Because the spectral approach incorporates the sampling time of the meteorological data as an adjustable parameter thereby offering the possibility to adjust the dispersion model to different emission scenarios this turbulence parameterization scheme will be foreseen as the basis for a joint French-German puff model

  20. Calculating acid-base and oxygenation status during COPD exacerbation using mathematically arterialised venous blood

    DEFF Research Database (Denmark)

    Rees, Stephen Edward; Rychwicka-Kielek, Beate A; Andersen, Bjarne F

    2012-01-01

    Abstract Background: Repeated arterial puncture is painful. A mathematical method exists for transforming peripheral venous pH, PCO2 and PO2 to arterial eliminating the need for arterial sampling. This study evaluates this method to monitor acid-base and oxygenation during admission...... for exacerbation of chronic obstructive pulmonary disease (COPD). Methods: Simultaneous arterial and peripheral venous blood was analysed. Venous values were used to calculate arterial pH, PCO2 and PO2, with these compared to measured values using Bland-Altman analysis and scatter plots. Calculated values of PO2......H, PCO2 and PO2 were 7.432±0.047, 6.8±1.7 kPa and 9.2±1.5 kPa, respectively. Calculated and measured arterial pH and PCO2 agreed well, differences having small bias and SD (0.000±0.022 pH, -0.06±0.50 kPa PCO2), significantly better than venous blood alone. Calculated PO2 obeyed the clinical rules...

  1. Calculation of the uptake of CO into the human blood

    Energy Technology Data Exchange (ETDEWEB)

    Zankl, J.G.

    1981-01-01

    CO is a toxic substance mainly because, due to its high hemoglobin affinity, it inhibits oxygen transport in the human blood. This process must be quantified in order to establish limiting CO concentrations for garages, road tunnels, places of work, and for purpose of accident analysis. The medical information given is based on literature and is considered only as an introduction for non-experts. The emphasis of the work was on the development of a computer program by which the influence also of variable air CO concentrations and sea levels can be calculated. The program is available at the author's institute along with detailed calculations and results not considered in this publication.

  2. Calculations of the self-amplified spontaneous emission performance of a free-electron laser

    International Nuclear Information System (INIS)

    Dejus, R. J.

    1999-01-01

    The linear integral equation based computer code (RON: Roger Oleg Nikolai), which was recently developed at Argonne National Laboratory, was used to calculate the self-amplified spontaneous emission (SASE) performance of the free-electron laser (FEL) being built at Argonne. Signal growth calculations under different conditions are used for estimating tolerances of actual design parameters. The radiation characteristics are discussed, and calculations using an ideal undulator magnetic field and a real measured magnetic field will be compared and discussed

  3. Free energy calculations, enhanced by a Gaussian ansatz, for the "chemical work" distribution.

    Science.gov (United States)

    Boulougouris, Georgios C

    2014-05-15

    The evaluation of the free energy is essential in molecular simulation because it is intimately related with the existence of multiphase equilibrium. Recently, it was demonstrated that it is possible to evaluate the Helmholtz free energy using a single statistical ensemble along an entire isotherm by accounting for the "chemical work" of transforming each molecule, from an interacting one, to an ideal gas. In this work, we show that it is possible to perform such a free energy perturbation over a liquid vapor phase transition. Furthermore, we investigate the link between a general free energy perturbation scheme and the novel nonequilibrium theories of Crook's and Jarzinsky. We find that for finite systems away from the thermodynamic limit the second law of thermodynamics will always be an inequality for isothermal free energy perturbations, resulting always to a dissipated work that may tend to zero only in the thermodynamic limit. The work, the heat, and the entropy produced during a thermodynamic free energy perturbation can be viewed in the context of the Crooks and Jarzinsky formalism, revealing that for a given value of the ensemble average of the "irreversible" work, the minimum entropy production corresponded to a Gaussian distribution for the histogram of the work. We propose the evaluation of the free energy difference in any free energy perturbation based scheme on the average irreversible "chemical work" minus the dissipated work that can be calculated from the variance of the distribution of the logarithm of the work histogram, within the Gaussian approximation. As a consequence, using the Gaussian ansatz for the distribution of the "chemical work," accurate estimates for the chemical potential and the free energy of the system can be performed using much shorter simulations and avoiding the necessity of sampling the computational costly tails of the "chemical work." For a more general free energy perturbation scheme that the Gaussian ansatz may not be

  4. Standard Gibbs free energies of reactions of ozone with free radicals in aqueous solution: quantum-chemical calculations.

    Science.gov (United States)

    Naumov, Sergej; von Sonntag, Clemens

    2011-11-01

    Free radicals are common intermediates in the chemistry of ozone in aqueous solution. Their reactions with ozone have been probed by calculating the standard Gibbs free energies of such reactions using density functional theory (Jaguar 7.6 program). O(2) reacts fast and irreversibly only with simple carbon-centered radicals. In contrast, ozone also reacts irreversibly with conjugated carbon-centered radicals such as bisallylic (hydroxycylohexadienyl) radicals, with conjugated carbon/oxygen-centered radicals such as phenoxyl radicals, and even with nitrogen- oxygen-, sulfur-, and halogen-centered radicals. In these reactions, further ozone-reactive radicals are generated. Chain reactions may destroy ozone without giving rise to products other than O(2). This may be of importance when ozonation is used in pollution control, and reactions of free radicals with ozone have to be taken into account in modeling such processes.

  5. Cation-exchanged SAPO-34 for adsorption-based hydrocarbon separations: predictions from dispersion-corrected DFT calculations.

    Science.gov (United States)

    Fischer, Michael; Bell, Robert G

    2014-10-21

    The influence of the nature of the cation on the interaction of the silicoaluminophosphate SAPO-34 with small hydrocarbons (ethane, ethylene, acetylene, propane, propylene) is investigated using periodic density-functional theory calculations including a semi-empirical dispersion correction (DFT-D). Initial calculations are used to evaluate which of the guest-accessible cation sites in the chabazite-type structure is energetically preferred for a set of ten cations, which comprises four alkali metals (Li(+), Na(+), K(+), Rb(+)), three alkaline earth metals (Mg(2+), Ca(2+), Sr(2+)), and three transition metals (Cu(+), Ag(+), Fe(2+)). All eight cations that are likely to be found at the SII site (centre of a six-ring) are then included in the following investigation, which studies the interaction with the hydrocarbon guest molecules. In addition to the interaction energies, some trends and peculiarities regarding the adsorption geometries are analysed, and electron density difference plots obtained from the calculations are used to gain insights into the dominant interaction types. In addition to dispersion interactions, electrostatic and polarisation effects dominate for the main group cations, whereas significant orbital interactions are observed for unsaturated hydrocarbons interacting with transition metal (TM) cations. The differences between the interaction energies obtained for pairs of hydrocarbons of interest (such as ethylene-ethane and propylene-propane) deliver some qualitative insights: if this energy difference is large, it can be expected that the material will exhibit a high selectivity in the adsorption-based separation of alkene-alkane mixtures, which constitutes a problem of considerable industrial relevance. While the calculations show that TM-exchanged SAPO-34 materials are likely to exhibit a very high preference for alkenes over alkanes, the strong interaction may render an application in industrial processes impractical due to the large amount

  6. Isoleucine requirement of pigs weighing 8 to 18 kg fed blood cell–free diets1

    DEFF Research Database (Denmark)

    Nørgaard, Jan Værum; Shresta, Aruna; Krogh, Uffe

    2013-01-01

    The aim of the present study was to determine the minimum requirement of Ile in young pigs, enabling feeding of balanced low-CP diets. Most previous studies have used experimental diets that included blood cells, which are particularly high in Leu and known to antagonize the use of Ile. One week....... In conclusion, the average estimation of requirement in this dose-response study using blood cell–free diets was 0.52 SID Ile:Lys during a 21-d experimental period from 8 kg BW....... after weaning at d 28, 100 crossbred female pigs weighing 7.9 ± 0.7 kg were allocated to 1 of 5 dietary treatments. Diets were formulated to contain 1.15 g standardized ileal digestible (SID) Lys/MJ NE and were free of blood cells. The SID Ile was 0.42, 0.47, 0.53, 0.58, and 0.62 relative to Lys...

  7. Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package.

    Science.gov (United States)

    Kaus, Joseph W; Pierce, Levi T; Walker, Ross C; McCammont, J Andrew

    2013-09-10

    Alchemical transformations are widely used methods to calculate free energies. Amber has traditionally included support for alchemical transformations as part of the sander molecular dynamics (MD) engine. Here we describe the implementation of a more efficient approach to alchemical transformations in the Amber MD package. Specifically we have implemented this new approach within the more computational efficient and scalable pmemd MD engine that is included with the Amber MD package. The majority of the gain in efficiency comes from the improved design of the calculation, which includes better parallel scaling and reduction in the calculation of redundant terms. This new implementation is able to reproduce results from equivalent simulations run with the existing functionality, but at 2.5 times greater computational efficiency. This new implementation is also able to run softcore simulations at the λ end states making direct calculation of free energies more accurate, compared to the extrapolation required in the existing implementation. The updated alchemical transformation functionality will be included in the next major release of Amber (scheduled for release in Q1 2014) and will be available at http://ambermd.org, under the Amber license.

  8. Blood Chemistry Reference Values for Free-Ranging Asiatic Black Bears ( Ursus thibetanus) by Season, Age, and Sex.

    Science.gov (United States)

    Yang, Jeong-Jin; Jeong, Dong-Hyuk; Lim, Yoon-Kyu

    2018-04-19

    Physiological characteristics, such as blood chemistry values, are valuable for evaluating the health of the animals. To our knowledge, these values have never been reported for the free-ranging Asiatic black bear ( Ursus thibetanus; ABB). Thus, 28 blood chemistry values from 50 free-ranging ABBs captured in Jirisan National Park, Republic of Korea, from 2005 to 2016 were evaluated. The aim of this study was to establish blood chemistry reference values for the free-ranging ABBs during both the hibernating and nonhibernating seasons. During hibernation, mean values of creatinine (CRE), total cholesterol, total protein (TP), albumin (ALB), triglycerides, and Mg were significantly higher than those during nonhibernation; however, mean values of blood urea nitrogen, urea nitrogen to creatinine (U/C) ratio, inorganic phosphorous (IP), aspartate aminotransferase, alanine aminotransferase, gamma-glutamyl transferase, lactate dehydrogenase (LDH), high-density lipoprotein cholesterol, and alkaline phosphatase (ALP) were significantly lower. Age differences (young vs. adult) were found in IP, LDH, TP, and ALB values during hibernation and in the U/C ratio, Ca, IP, ALP, creatine kinase myocardial band, CRE, total bilirubin, and uric acid values during nonhibernation. However, there were no sex differences (male vs. female).

  9. Validity of Serum Testosterone, Free Androgen Index, and Calculated Free Testosterone in Women with Suspected Hyperandrogenism

    Directory of Open Access Journals (Sweden)

    Manal K. Al Kindi

    2012-11-01

    Full Text Available Objectives: There are technical limitations for the currently available methods of measuring serum total and free testosteronein females. The study objectives were to evaluate the usefulness of serum total testosterone, sex hormone-binding globulin (SHBG, free androgen index (FAI, and calculated free testosterone (CFT in the assessment of androgen status in women investigated for suspected hyperandrogenism.Methods: This is a case control study that was conducted during the period from 1st May 2011 to 31st October 2011 on 122 patients aged (18-45 years whom were referred to the Clinical Biochemistry Laboratory from the Endocrinology and Gynecology Clinics, Royal Hospital, Oman. Women with no clinical feature or laboratory data indicative of hormonal dysfunction and with midluteal progesterone >30 nmol/L were selected as controls (group 1; n=18. The patients were divided into subgroups based on the clinical/laboratory diagnosis of polycystic ovary syndrome (PCOS [group 2; n=19, hirsutism (group 3; n=18, menstrual disturbances (irregularities or infertility (group 4; n=49, as well as combination of PCOS or hirsutism and menstrual disturbances or infertility (group 5;n=18. Serum total testosterone and SHBG were measured, FAI was calculated as percentage ratio of total testosterone to SHBG values, and CFT was calculated according to Vermeulen equation.Results: There was a statistically significant difference in the mean levels of testosterone, FAI and CFT in each patient group compared with the control group. For diagnosing hyperandrogenism, each indicator was selected at the recommended cut-off: testosterone >3.0 nmol/L, SHBG 5%, and CFT >32 pmol/L. In group 2, 89.5% and 94.7% of the patients had increased FAI and CFT, respectively; compared with 36.4% for increased testosterone. In group 3, 88.9% and 88.9% of the patients had similarly increased FAI and CFT, respectively; compared with 66.7% for testosterone. In group 4, patients had 63.3% and 73

  10. On the applicability of nearly free electron model for resistivity calculations in liquid metals

    International Nuclear Information System (INIS)

    Gorecki, J.; Popielawski, J.

    1982-09-01

    The calculations of resistivity based on the nearly free electron model are presented for many noble and transition liquid metals. The triple ion correlation is included in resistivity formula according to SCQCA approximation. Two different methods for describing the conduction band are used. The problem of applicability of the nearly free electron model for different metals is discussed. (author)

  11. Three calculations of free cortisol versus measured values in the critically ill.

    Science.gov (United States)

    Molenaar, Nienke; Groeneveld, A B Johan; de Jong, Margriet F C

    2015-11-01

    To investigate the agreement between the calculated free cortisol levels according to widely applied Coolens and adjusted Södergård equations with measured levels in the critically ill. A prospective study in a mixed intensive care unit. We consecutively included 103 patients with treatment-insensitive hypotension in whom an adrenocorticotropic hormone (ACTH) test (250μg) was performed. Serum total and free cortisol (equilibrium dialysis), corticosteroid-binding globulin and albumin were assessed. Free cortisol was estimated by the Coolens method (C) and two adjusted Södergård (S1 and S2) equations. Bland Altman plots were made. The bias for absolute (t=0, 30 and 60min after ACTH injection) cortisol levels was 38, -24, 41nmol/L when the C, S1 and S2 equations were used, with 95% limits of agreement between -65-142, -182-135, and -57-139nmol/L and percentage errors of 66, 85, and 64%, respectively. Bias for delta (peak-baseline) cortisol was 14, -31 and 16nmol/L, with 95% limits of agreement between -80-108, -157-95, and -74-105nmol/L, and percentage errors of 107, 114, and 100% for C, S1 and S2 equations, respectively. Calculated free cortisol levels have too high bias and imprecision to allow for acceptable use in the critically ill. Copyright © 2015 The Canadian Society of Clinical Chemists. Published by Elsevier Inc. All rights reserved.

  12. Inhomogeneous effects in the quantum free electron laser

    International Nuclear Information System (INIS)

    Piovella, N.; Bonifacio, R.

    2006-01-01

    We include inhomogeneous effects in the quantum model of a free electron laser taking into account the initial energy spread of the electron beam. From a linear analysis, we obtain a generalized dispersion relation, from which the exponential gain can be explicitly calculated. We determine the maximum allowed initial energy spread in the quantum exponential regime and we discuss the limit of large energy spread

  13. The direct measurement of free T4 in the eluate of dried blood. Usefulness as a confirmatory screening test for neonatal hypothyroidism

    International Nuclear Information System (INIS)

    Travert, G.; Lemonnier, F.; Fernandez, Y.

    1984-01-01

    In France neonatal screening for hypothyroidism is performed by mean of radioimmunoassay for TSH in dried blood spots, collected on the 5th day of life. In order to be able to get more data from the day 5 blood sample and thus confirm congenital hypothyroidism in all cases when elevated TSH levels have been found, we developed a simple radioimmunoassay for free T4 in eluates of dried blood spots on filter paper. We used reagents from the Amerlex FT4 RIA kit. The ready for use supplied anti-T4 antibody suspension and 125 I-T4 derivative solution are respectively 2-fold and 3-fold diluted in 0,154 M phosphate saline buffer-pH 7,4. Whole blood free T4 standards are prepared by adding serum standards in the kit to an equal volume of washed and packed red blood cells. Free T4 concentrations in these dried standards are expressed as picomoles per liter of whole blood. One blood spot 4.25 mm in diameter, equivalent to about 5-6 μl test blood or standard is incubated for 1 hour at room temperature in 500 μl of antibody suspension. The assay sensitivity (smallest detectable FT4 level) is 1.4 pmol.l -1 . Within assay and between assays coefficients of variation are respectively 9,5 and 13%. Free T4 levels measured in eluates of dried blood closely correlate (r=0,946) with plasma levels in the same subjects. Free T4 in 690 five day old neonates shows a non gaussian distribution, with a mean value: 13,6 pmol.l -1 and standard deviation: 4,3 (range 3,6-30 pmol.l -1 ). In 13 newborns with congenital hypothyroidism, day 5 free T4 levels were found within the range: 0 to 3,5 pmol.l -1 , and thus did not overlap with free T4 measured in age-matched euthyroid neonates [fr

  14. Absolute Hydration Free Energy of Proton from First Principles Electronic Structure Calculations

    International Nuclear Information System (INIS)

    Zhan, Chang-Guo; Dixon, David A.

    2001-01-01

    The absolute hydration free energy of the proton, DGhyd298(H+), is one of the fundamental quantities for the thermodynamics of aqueous systems. Its exact value remains unknown despite extensive experimental and computational efforts. We report a first-principles determination of DGhyd298(H+) by using the latest developments in electronic structure theory and massively parallel computers. DGhyd298(H+) is accurately predicted to be -262.4 kcal/mol based on high-level, first-principles solvation-included electronic structure calculations. The absolute hydration free energies of other cations can be obtained by using appropriate available thermodynamic data in combination with this value. The high accuracy of the predicted absolute hydration free energy of proton is confirmed by applying the same protocol to predict DGhyd298(Li+)

  15. The influence of metronidazole on free thymidine content of blood serum of irradiated mice

    International Nuclear Information System (INIS)

    Konov, A.V.; Ryabchenko, N.I.

    1986-01-01

    The influence of a radiosensitizer, metronidazole, on the free thymidine content of blood serum of irradiated mice was studied in aerobic and hypoxic conditions. A heated metronidazole solution (1 mg/g) was administered intraperitoneally 30 min before irradiation of animals with a dose of 3 Gy. Thymidine concentration in blood serum was determined by the radioimmunological technique. The influence of metronidazole on the level of thymidinemia was only noted in the animals exposed under hypoxic conditions

  16. A new optical rotation dispersion formula

    International Nuclear Information System (INIS)

    Kimel, I.

    1981-12-01

    A new dispersion formula for the rotatory power is obtained in the framework of Kubo forlalism for transport coefficients. Unlike the well known Rosenfeld-Condon dispersion law, this formula is consistent with the free electron gas asymptotic behavior. (Author) [pt

  17. The mechanism of erythrocyte sedimentation. Part 1: Channeling in sedimenting blood.

    Science.gov (United States)

    Pribush, A; Meyerstein, D; Meyerstein, N

    2010-01-01

    Despite extensive efforts to elucidate the mechanism of erythrocyte sedimentation, the understanding of this mechanism still remains obscure. In attempt to clarify this issue, we studied the effect of hematocrit (Hct) on the complex admittance of quiescent blood measured at different axial positions of the 2 mm x 2 mm cross-section chambers. It was found that after the aggregation process is completed, the admittance reveals delayed changes caused by the formation of cell-free zones within the settling dispersed phase. The delay time (tau(d)) correlates positively with Hct and the distance between the axial position where measurements were performed and the bottom and is unaffected by the gravitational load. These findings and literature reports for colloidal gels suggest that erythrocytes in aggregating media form a network followed by the formation of plasma channels within it. The cell-free zones form initially near the bottom and then propagate toward the top until they reach the plasma/blood interface. These channels increase the permeability of a network and, as a result, accelerate the sedimentation velocity. The energy of the flow field in channels is sufficiently strong to erode their walls. The upward movement of network fragments in channels is manifested by erratic fluctuations of the conductivity. The main conclusion, which may be drawn from the results of this study, is that the phase separation of blood is associated with the formation of plasma channels within the sedimenting dispersed phase.

  18. Unconstrained Enhanced Sampling for Free Energy Calculations of Biomolecules: A Review

    Science.gov (United States)

    Miao, Yinglong; McCammon, J. Andrew

    2016-01-01

    Free energy calculations are central to understanding the structure, dynamics and function of biomolecules. Yet insufficient sampling of biomolecular configurations is often regarded as one of the main sources of error. Many enhanced sampling techniques have been developed to address this issue. Notably, enhanced sampling methods based on biasing collective variables (CVs), including the widely used umbrella sampling, adaptive biasing force and metadynamics, have been discussed in a recent excellent review (Abrams and Bussi, Entropy, 2014). Here, we aim to review enhanced sampling methods that do not require predefined system-dependent CVs for biomolecular simulations and as such do not suffer from the hidden energy barrier problem as encountered in the CV-biasing methods. These methods include, but are not limited to, replica exchange/parallel tempering, self-guided molecular/Langevin dynamics, essential energy space random walk and accelerated molecular dynamics. While it is overwhelming to describe all details of each method, we provide a summary of the methods along with the applications and offer our perspectives. We conclude with challenges and prospects of the unconstrained enhanced sampling methods for accurate biomolecular free energy calculations. PMID:27453631

  19. Free Energy Calculations using a Swarm-Enhanced Sampling Molecular Dynamics Approach.

    Science.gov (United States)

    Burusco, Kepa K; Bruce, Neil J; Alibay, Irfan; Bryce, Richard A

    2015-10-26

    Free energy simulations are an established computational tool in modelling chemical change in the condensed phase. However, sampling of kinetically distinct substates remains a challenge to these approaches. As a route to addressing this, we link the methods of thermodynamic integration (TI) and swarm-enhanced sampling molecular dynamics (sesMD), where simulation replicas interact cooperatively to aid transitions over energy barriers. We illustrate the approach by using alchemical alkane transformations in solution, comparing them with the multiple independent trajectory TI (IT-TI) method. Free energy changes for transitions computed by using IT-TI grew increasingly inaccurate as the intramolecular barrier was heightened. By contrast, swarm-enhanced sampling TI (sesTI) calculations showed clear improvements in sampling efficiency, leading to more accurate computed free energy differences, even in the case of the highest barrier height. The sesTI approach, therefore, has potential in addressing chemical change in systems where conformations exist in slow exchange. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. Free-energy calculations for semi-flexible macromolecules: Applications to DNA knotting and looping

    International Nuclear Information System (INIS)

    Giovan, Stefan M.; Scharein, Robert G.; Hanke, Andreas; Levene, Stephen D.

    2014-01-01

    We present a method to obtain numerically accurate values of configurational free energies of semiflexible macromolecular systems, based on the technique of thermodynamic integration combined with normal-mode analysis of a reference system subject to harmonic constraints. Compared with previous free-energy calculations that depend on a reference state, our approach introduces two innovations, namely, the use of internal coordinates to constrain the reference states and the ability to freely select these reference states. As a consequence, it is possible to explore systems that undergo substantially larger fluctuations than those considered in previous calculations, including semiflexible biopolymers having arbitrary ratios of contour length L to persistence length P. To validate the method, high accuracy is demonstrated for free energies of prime DNA knots with L/P = 20 and L/P = 40, corresponding to DNA lengths of 3000 and 6000 base pairs, respectively. We then apply the method to study the free-energy landscape for a model of a synaptic nucleoprotein complex containing a pair of looped domains, revealing a bifurcation in the location of optimal synapse (crossover) sites. This transition is relevant to target-site selection by DNA-binding proteins that occupy multiple DNA sites separated by large linear distances along the genome, a problem that arises naturally in gene regulation, DNA recombination, and the action of type-II topoisomerases

  1. Free-energy calculations for semi-flexible macromolecules: Applications to DNA knotting and looping

    Energy Technology Data Exchange (ETDEWEB)

    Giovan, Stefan M. [Department of Molecular and Cell Biology, University of Texas at Dallas, Richardson, Texas 75083 (United States); Scharein, Robert G. [Hypnagogic Software, Vancouver, British Columbia V6K 1V6 (Canada); Hanke, Andreas [Department of Physics and Astronomy, University of Texas at Brownsville, Brownsville, Texas 78520 (United States); Levene, Stephen D., E-mail: sdlevene@utdallas.edu [Department of Molecular and Cell Biology, University of Texas at Dallas, Richardson, Texas 75083 (United States); Department of Bioengineering, University of Texas at Dallas, Richardson, Texas 75083 (United States); Department of Physics, University of Texas at Dallas, Richardson, Texas 75083 (United States)

    2014-11-07

    We present a method to obtain numerically accurate values of configurational free energies of semiflexible macromolecular systems, based on the technique of thermodynamic integration combined with normal-mode analysis of a reference system subject to harmonic constraints. Compared with previous free-energy calculations that depend on a reference state, our approach introduces two innovations, namely, the use of internal coordinates to constrain the reference states and the ability to freely select these reference states. As a consequence, it is possible to explore systems that undergo substantially larger fluctuations than those considered in previous calculations, including semiflexible biopolymers having arbitrary ratios of contour length L to persistence length P. To validate the method, high accuracy is demonstrated for free energies of prime DNA knots with L/P = 20 and L/P = 40, corresponding to DNA lengths of 3000 and 6000 base pairs, respectively. We then apply the method to study the free-energy landscape for a model of a synaptic nucleoprotein complex containing a pair of looped domains, revealing a bifurcation in the location of optimal synapse (crossover) sites. This transition is relevant to target-site selection by DNA-binding proteins that occupy multiple DNA sites separated by large linear distances along the genome, a problem that arises naturally in gene regulation, DNA recombination, and the action of type-II topoisomerases.

  2. Conjugate-gradient optimization method for orbital-free density functional calculations.

    Science.gov (United States)

    Jiang, Hong; Yang, Weitao

    2004-08-01

    Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient numerical methodology. In this paper, we developed a conjugate-gradient method for the numerical solution of spin-dependent extended Thomas-Fermi equation by incorporating techniques previously used in Kohn-Sham calculations. The key ingredient of the method is an approximate line-search scheme and a collective treatment of two spin densities in the case of spin-dependent extended Thomas-Fermi problem. Test calculations for a quartic two-dimensional quantum dot system and a three-dimensional sodium cluster Na216 with a local pseudopotential demonstrate that the method is accurate and efficient. (c) 2004 American Institute of Physics.

  3. Dispersion relation and growth rate in a Cherenkov free electron laser: Finite axial magnetic field

    International Nuclear Information System (INIS)

    Kheiri, Golshad; Esmaeilzadeh, Mahdi

    2013-01-01

    A theoretical analysis is presented for dispersion relation and growth rate in a Cherenkov free electron laser with finite axial magnetic field. It is shown that the growth rate and the resonance frequency of Cherenkov free electron laser increase with increasing axial magnetic field for low axial magnetic fields, while for high axial magnetic fields, they go to a saturation value. The growth rate and resonance frequency saturation values are exactly the same as those for infinite axial magnetic field approximation. The effects of electron beam self-fields on growth rate are investigated, and it is shown that the growth rate decreases in the presence of self-fields. It is found that there is an optimum value for electron beam density and Lorentz relativistic factor at which the maximum growth rate can take place. Also, the effects of velocity spread of electron beam are studied and it is found that the growth rate decreases due to the electron velocity spread

  4. Urinary di-(2-ethylhexyl) phthalate metabolites for detecting transfusion of autologous blood stored in plasticizer-free bags.

    Science.gov (United States)

    Leuenberger, Nicolas; Barras, Laura; Nicoli, Raul; Robinson, Neil; Baume, Norbert; Lion, Niels; Barelli, Stefano; Tissot, Jean-Daniel; Saugy, Martial

    2016-03-01

    Autologous blood transfusion (ABT) efficiently increases sport performance and is the most challenging doping method to detect. Current methods for detecting this practice center on the plasticizer di(2-ethlyhexyl) phthalate (DEHP), which enters the stored blood from blood bags. Quantification of this plasticizer and its metabolites in urine can detect the transfusion of autologous blood stored in these bags. However, DEHP-free blood bags are available on the market, including n-butyryl-tri-(n-hexyl)-citrate (BTHC) blood bags. Athletes may shift to using such bags to avoid the detection of urinary DEHP metabolites. A clinical randomized double-blinded two-phase study was conducted of healthy male volunteers who underwent ABT using DEHP-containing or BTHC blood bags. All subjects received a saline injection for the control phase and a blood donation followed by ABT 36 days later. Kinetic excretion of five urinary DEHP metabolites was quantified with liquid chromatography coupled with tandem mass spectrometry. Surprisingly, considerable levels of urinary DEHP metabolites were observed up to 1 day after blood transfusion with BTHC blood bags. The long-term metabolites mono-(2-ethyl-5-carboxypentyl) phthalate and mono-(2-carboxymethylhexyl) phthalate were the most sensitive biomarkers to detect ABT with BTHC blood bags. Levels of DEHP were high in BTHC bags (6.6%), the tubing in the transfusion kit (25.2%), and the white blood cell filter (22.3%). The BTHC bag contained DEHP, despite being labeled DEHP-free. Urinary DEHP metabolite measurement is a cost-effective way to detect ABT in the antidoping field even when BTHC bags are used for blood storage. © 2015 AABB.

  5. Effect of beetroot juice on lowering blood pressure in free-living, disease-free adults: a randomized, placebo-controlled trial

    Directory of Open Access Journals (Sweden)

    Coles Leah T

    2012-12-01

    Full Text Available Abstract Background The consumption of beetroot juice on a low nitrate diet may lower blood pressure (BP and therefore reduce the risk of cardiovascular events. However, it is unknown if its inclusion as part of a normal diet has a similar effect on BP. The aim of the study was to conduct a randomized controlled trial with free-living adults to investigate if consuming beetroot juice in addition to a normal diet produces a measureable reduction in BP. Method Fifteen women and fifteen men participated in a double-blind, randomized, placebo-controlled, crossover study. Volunteers were randomized to receive 500 g of beetroot and apple juice (BJ or a placebo juice (PL. Volunteers had BP measured at baseline and at least hourly for 24-h following juice consumption using an ambulatory blood pressure monitor (ABPM. Volunteers remained at the clinic for 1-h before resuming normal non-strenuous daily activities. The identical procedure was repeated 2-wk later with the drink (BJ or PL not consumed on the first visit. Results Overall, there was a trend (P=0.064 to lower systolic blood pressure (SBP at 6-h after drinking BJ relative to PL. Analysis in men only (n=13 after adjustment for baseline differences demonstrated a significant (P Conclusions Beetroot juice will lower BP in men when consumed as part of a normal diet in free-living healthy adults. Trial registration anzctr.org.au ACTRN12612000445875

  6. UV curable aqueous dispersions for wood coatings

    International Nuclear Information System (INIS)

    Peeters, S.; Bleus, J.P.; Wang, Z.J.; Arceneaux, J. A.; Hall, J.

    1999-01-01

    In this paper the characterisation of aqueous dispersions of UV curable resins is described. Two types of dispersions were used: dispersions that are tacky after water evaporation and tack - free before cure dispersions. The physical and rheological properties of these products have been determined and the performance of these dispersions in various formulations, especially for wood applications has been studied. With these dispersions, it is possible to produce coatings having a good cure speed, good surface hardness and good solvent -, chemical - and water resistance

  7. Thermodynamics and elastic properties of Ir from first-principle calculations

    International Nuclear Information System (INIS)

    Li Qiang; Huang Duohui; Cao Qilong; Wang Fanhou

    2013-01-01

    Within the framework of the quasiharmonic approximation, the thermodynamics and elastic properties, including phonon dispersion curves, equation of state, linear thermal expansion coefficient and temperature-dependent entropy, enthalpy, heat capacity, elastic constants, bulk modulus, shear modulus, Young's modulus of Ir have been studied using first-principles projector-augmented wave method. The results revealed that the predicted phonon dispersion curves of Ir are in agreement with the experimental measurements by neutron diffractions. Considering the thermal electronic contribution to Helmholtz free energy, the calculated entropy, enthalpy, heat capacity and linear thermal expansion co- efficient from the first-principle are consistent well with the experimental data. At 2600 K, the electronic heat capacity accounts for 17% of the total heat capacity at constant pressure, thus the thermal electronic contribution to Helmholtz free energy is very important. The predicted elastic constants, bulk modulus, shear modulus and Young's modulus at room temperature are also in agreement with the available measurements and increase with the increasing temperature. (authors)

  8. Effects of valsartan and nebivolol on blood pressure, QT dispersion and left ventricular hypertrophy in hypertensive patients

    Directory of Open Access Journals (Sweden)

    Luminita Lăţea

    2010-06-01

    Full Text Available Objectives: The aim of this study was to analyze the antihypertensiveeffect of Valsartan and Nebivolol and their effects on QT dispersion and left ventricular hypertrophy (LVH in the treatment of naive hypertensive patients.Methods: A prospective study with a six-month follow-up was conducted on hypertensive patients with LVH and mild/ moderate essential hypertension. The patients were randomly assigned to Valsartan (80 to 160 mg/day or Nebivolol (5 to 10 mg/day groups. The study group consistedof 108 patients, 55 in the Valsartan group and 53 in the Nebivolol group.Results: The range of mean systolic blood pressure (SBP varied from 152±17 (baseline to 132±17 mmHg (follow-up in the Valsartan group (p<0.001; from 146±13 to 125±14 mmHg in the Nebivolol group (p<0.001. The decrease in mean diastolic blood pressure (DBP was 9.5±2.5 mmHg in the Valsartan group and 12.3±5.0 mmHg in the Nebivolol group. A significant reduction in QT and corrected QT (Bazett’s formula dispersion was observed in both groups, with a slightly higher reduction in the Valsartan group. Echocardiography showed a decreasein the left ventricle mass (LVM indices (p<0.05 in both groups with a greater reduction in the Valsartan group.Conclusion: Valsartan treatment was as effective as Nebivolol in reducing the 24 hour- SBP after a 6 month treatment. Nebivolol treatment proved to be superior to Valsartan in reducing DBP. Both therapies were effective in reducing the LVH; Valsartan proved to be superior to Nebivolol in reducing the QT interval indexes in relation to blood pressure and LVM reduction.

  9. Pseudospectral modeling and dispersion analysis of Rayleigh waves in viscoelastic media

    Science.gov (United States)

    Zhang, K.; Luo, Y.; Xia, J.; Chen, C.

    2011-01-01

    Multichannel Analysis of Surface Waves (MASW) is one of the most widely used techniques in environmental and engineering geophysics to determine shear-wave velocities and dynamic properties, which is based on the elastic layered system theory. Wave propagation in the Earth, however, has been recognized as viscoelastic and the propagation of Rayleigh waves presents substantial differences in viscoelastic media as compared with elastic media. Therefore, it is necessary to carry out numerical simulation and dispersion analysis of Rayleigh waves in viscoelastic media to better understand Rayleigh-wave behaviors in the real world. We apply a pseudospectral method to the calculation of the spatial derivatives using a Chebyshev difference operator in the vertical direction and a Fourier difference operator in the horizontal direction based on the velocity-stress elastodynamic equations and relations of linear viscoelastic solids. This approach stretches the spatial discrete grid to have a minimum grid size near the free surface so that high accuracy and resolution are achieved at the free surface, which allows an effective incorporation of the free surface boundary conditions since the Chebyshev method is nonperiodic. We first use an elastic homogeneous half-space model to demonstrate the accuracy of the pseudospectral method comparing with the analytical solution, and verify the correctness of the numerical modeling results for a viscoelastic half-space comparing the phase velocities of Rayleigh wave between the theoretical values and the dispersive image generated by high-resolution linear Radon transform. We then simulate three types of two-layer models to analyze dispersive-energy characteristics for near-surface applications. Results demonstrate that the phase velocity of Rayleigh waves in viscoelastic media is relatively higher than in elastic media and the fundamental mode increases by 10-16% when the frequency is above 10. Hz due to the velocity dispersion of P

  10. Better Resolved Low Frequency Dispersions by the Apt Use of Kramers-Kronig Relations, Differential Operators, and All-In-1 Modeling

    NARCIS (Netherlands)

    van Turnhout, J.

    2016-01-01

    The dielectric spectra of colloidal systems often contain a typical low frequency dispersion, which usually remains unnoticed, because of the presence of strong conduction losses. The KK relations offer a means for converting ε′ into ε″ data. This allows us to calculate conduction free ε″ spectra in

  11. Error-free Dispersion-uncompensated Transmission at 20 Gb/s over SSMF using a Hybrid III-V/SOI DML with MRR Filtering

    DEFF Research Database (Denmark)

    Cristofori, Valentina; Kamchevska, Valerija; Ding, Yunhong

    2016-01-01

    Error-free 20-Gb/s directly-modulated transmission is achieved by enhancing the dispersion tolerance of a III-V/SOI DFB laser with a silicon micro-ring resonator. Low (∼0.4 dB) penalty compared to back-to-back without ring is demonstrated after 5-km SSMF....

  12. Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction

    International Nuclear Information System (INIS)

    Palmer, David S; Frolov, Andrey I; Ratkova, Ekaterina L; Fedorov, Maxim V

    2010-01-01

    We report a simple universal method to systematically improve the accuracy of hydration free energies calculated using an integral equation theory of molecular liquids, the 3D reference interaction site model. A strong linear correlation is observed between the difference of the experimental and (uncorrected) calculated hydration free energies and the calculated partial molar volume for a data set of 185 neutral organic molecules from different chemical classes. By using the partial molar volume as a linear empirical correction to the calculated hydration free energy, we obtain predictions of hydration free energies in excellent agreement with experiment (R = 0.94, σ = 0.99 kcal mol -1 for a test set of 120 organic molecules). (fast track communication)

  13. Towards a universal method for calculating hydration free energies: a 3D reference interaction site model with partial molar volume correction.

    Science.gov (United States)

    Palmer, David S; Frolov, Andrey I; Ratkova, Ekaterina L; Fedorov, Maxim V

    2010-12-15

    We report a simple universal method to systematically improve the accuracy of hydration free energies calculated using an integral equation theory of molecular liquids, the 3D reference interaction site model. A strong linear correlation is observed between the difference of the experimental and (uncorrected) calculated hydration free energies and the calculated partial molar volume for a data set of 185 neutral organic molecules from different chemical classes. By using the partial molar volume as a linear empirical correction to the calculated hydration free energy, we obtain predictions of hydration free energies in excellent agreement with experiment (R = 0.94, σ = 0.99 kcal mol (- 1) for a test set of 120 organic molecules).

  14. A simplified algorithm for measuring erythrocyte deformability dispersion by laser ektacytometry

    Energy Technology Data Exchange (ETDEWEB)

    Nikitin, S Yu; Yurchuk, Yu S [Department of Physics, M.V. Lomonosov Moscow State University (Russian Federation)

    2015-08-31

    The possibility of measuring the dispersion of red blood cell deformability by laser diffractometry in shear flow (ektacytometry) is analysed theoretically. A diffraction pattern parameter is found, which is sensitive to the dispersion of erythrocyte deformability and to a lesser extent – to such parameters as the level of the scattered light intensity, the shape of red blood cells, the concentration of red blood cells in the suspension, the geometric dimensions of the experimental setup, etc. A new algorithm is proposed for measuring erythrocyte deformability dispersion by using data of laser ektacytometry. (laser applications in medicine)

  15. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations.

    Science.gov (United States)

    Cournia, Zoe; Allen, Bryce; Sherman, Woody

    2017-12-26

    Accurate in silico prediction of protein-ligand binding affinities has been a primary objective of structure-based drug design for decades due to the putative value it would bring to the drug discovery process. However, computational methods have historically failed to deliver value in real-world drug discovery applications due to a variety of scientific, technical, and practical challenges. Recently, a family of approaches commonly referred to as relative binding free energy (RBFE) calculations, which rely on physics-based molecular simulations and statistical mechanics, have shown promise in reliably generating accurate predictions in the context of drug discovery projects. This advance arises from accumulating developments in the underlying scientific methods (decades of research on force fields and sampling algorithms) coupled with vast increases in computational resources (graphics processing units and cloud infrastructures). Mounting evidence from retrospective validation studies, blind challenge predictions, and prospective applications suggests that RBFE simulations can now predict the affinity differences for congeneric ligands with sufficient accuracy and throughput to deliver considerable value in hit-to-lead and lead optimization efforts. Here, we present an overview of current RBFE implementations, highlighting recent advances and remaining challenges, along with examples that emphasize practical considerations for obtaining reliable RBFE results. We focus specifically on relative binding free energies because the calculations are less computationally intensive than absolute binding free energy (ABFE) calculations and map directly onto the hit-to-lead and lead optimization processes, where the prediction of relative binding energies between a reference molecule and new ideas (virtual molecules) can be used to prioritize molecules for synthesis. We describe the critical aspects of running RBFE calculations, from both theoretical and applied perspectives

  16. Calculation of nucleon densities in calcium, nickel, and molybdenum isotopes on the basis of the dispersive optical model

    Science.gov (United States)

    Bespalova, O. V.; Klimochkina, A. A.

    2017-09-01

    The radial distributions of proton and neutron densities in the even-even isotopes 40-70Ca and 48-78Ni and the analogous distributions of neutron densities in the even-even isotopes 92-138Mo were calculated on the basis of the mean-fieldmodel involving a dispersive optical potential. The respective root-mean-square radii and neutron-skin thicknesses were determined for the nuclei under study. In N > 40 calcium isotopes, the calculated neutron root-mean-square radius exhibits a fast growth with increasing N, and this is consistent with the prediction of the neutron-halo structure in calcium isotopes near the neutron drip line.

  17. THE DISCRIMINATIVE ABILITY OF PERCENT FREE PSA IN ...

    African Journals Online (AJOL)

    Blood samples were collected from all patients, and total PSA, free PSA and % free PSA were calculated in all specimens. Total PSA was measured using the Imx ... Un prélèvement de sang a été réalisé chez tous les patients avec un dosage du PSA total et de la fraction libre de PSA. Le PSA total a été mesuré par un kit ...

  18. Radioimmunological determination of the free oestriol in the blood plasma during normal and pathological pregnancies

    International Nuclear Information System (INIS)

    Bischoff, C.

    1977-01-01

    The radioimmunological method of determining the free oestriol in the blood which was developed by GOEBEL and KUSS was found to be sufficiently specific, unsensitive, exact and suitable. In concensus with the results obtained by other authors, for the course of normal pregnancies a continuous increase in the unconjugate oestriol concentrations of up to a maximum of birth date can be looked at as being physiological. Interrupting or decreasing oestriol levels, however, show a possible danger for the foetus, even if they are within the normal range. In pregnancies with an accompanying EPH-gestosis the hormone level of the free oestriol is a reliable indicator for the foetal matabolic situation; the degree of the severness of the mother's illness allows no prognoses on the influence on the foetus which may be expected. Pregnancies where an abortion is likely to occur can be accompanied by an insufficient increase or a decrease in the unconjugate oestriol concentration. In order to achieve the optimal control in all cases, the values should be controlled daily. The quantities of free eostrial determined in diabetic pregnant women do not permit conclusions concerning the state of the foetus. In all patients even a short time before the foetal death in utero, increasing hormone values in the normal region or far above are found. This observation necessitates much more extensive examinations on diabetic pregnant women. There is a close connection between the free oestriol concentration in the blood and the total oestrogen concentration in the 24 hrs urine. The radioimmunoessay for determining the unconjugate oestriol in the blood is suitable for the control of a pregnancy at risk as a routine method. (orig.) [de

  19. Polarization waves in dielectric films with spatial dispersion

    International Nuclear Information System (INIS)

    Jardin, Jean-Pierre; Moch, Philippe; Dvorak, Vladimir

    2002-01-01

    The polarization waves propagating in a slab-shaped or in a semi-infinite dielectric medium with spatial dispersion characterized by a volume free-energy density and by a boundary-surface energy density are studied, taking into account Maxwell's equations, in the framework of the Landau-Ginzburg formalism. It is shown that two independent extrapolation lengths providing for the required additional boundary conditions need to be specified at each surface limiting the medium. Complete calculations are performed in the electrostatic approximation: they provide evidence of the differences between the transverse in-plane polarized modes (s modes) and the sagittal plane polarized modes (p modes). True surface modes exist only in the case of negative extrapolation lengths. A detailed analysis of the symmetry properties of the surface and of the guided bulk modes in a slab is developed. Finally, our results are compared with those from previous models describing the boundary conditions in media where spatial dispersion is present. (author)

  20. High-pressure lattice dynamics and thermodynamic properties of zinc-blende BN from first-principles calculation

    International Nuclear Information System (INIS)

    Wang Huanyou; Xu Hui; Wang Xianchun; Jiang Chunzhi

    2009-01-01

    The density function perturbation theory (DFPT) is employed to study the lattice dynamics and thermodynamic properties (with quasiharmonic approximation) of zinc-blende BN. First we discuss the structural properties and compare the phonon spectrum with available Raman scattering experiments. Thereafter using the calculated phonon dispersions we obtain the PTV equation of state from the free energy. Our results for the above properties are generally speaking in good agreement with experiments and with similar theoretical calculations. Owing to the anharmonic effect at high temperature, the calculated linear thermal expansion coefficients (CTE) are low to experimental data.

  1. Method Evaluations for Adsorption Free Energy Calculations at the Solid/Water Interface through Metadynamics, Umbrella Sampling, and Jarzynski's Equality.

    Science.gov (United States)

    Wei, Qichao; Zhao, Weilong; Yang, Yang; Cui, Beiliang; Xu, Zhijun; Yang, Xiaoning

    2018-03-19

    Considerable interest in characterizing protein/peptide-surface interactions has prompted extensive computational studies on calculations of adsorption free energy. However, in many cases, each individual study has focused on the application of free energy calculations to a specific system; therefore, it is difficult to combine the results into a general picture for choosing an appropriate strategy for the system of interest. Herein, three well-established computational algorithms are systemically compared and evaluated to compute the adsorption free energy of small molecules on two representative surfaces. The results clearly demonstrate that the characteristics of studied interfacial systems have crucial effects on the accuracy and efficiency of the adsorption free energy calculations. For the hydrophobic surface, steered molecular dynamics exhibits the highest efficiency, which appears to be a favorable method of choice for enhanced sampling simulations. However, for the charged surface, only the umbrella sampling method has the ability to accurately explore the adsorption free energy surface. The affinity of the water layer to the surface significantly affects the performance of free energy calculation methods, especially at the region close to the surface. Therefore, a general principle of how to discriminate between methodological and sampling issues based on the interfacial characteristics of the system under investigation is proposed. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  2. DISECA - A Matlab code for dispersive waveform calculations

    Czech Academy of Sciences Publication Activity Database

    Gaždová, Renata; Vilhelm, J.

    2011-01-01

    Roč. 38, č. 4 (2011), s. 526-531 ISSN 0266-352X R&D Projects: GA AV ČR IAA300460705 Institutional research plan: CEZ:AV0Z30460519 Keywords : velocity dispersion * synthetic waveform * seismic method Subject RIV: DC - Siesmology, Volcanology, Earth Structure Impact factor: 0.987, year: 2011 http://www.sciencedirect.com/science/article/pii/S0266352X11000425

  3. A parameter-free community detection method based on centrality and dispersion of nodes in complex networks

    Science.gov (United States)

    Li, Yafang; Jia, Caiyan; Yu, Jian

    2015-11-01

    K-means is a simple and efficient clustering algorithm to detect communities in networks. However, it may suffer from a bad choice of initial seeds (also called centers) that seriously affect the clustering accuracy and the convergence rate. Additionally, in K-means, the number of communities should be specified in advance. Till now, it is still an open problem on how to select initial seeds and how to determine the number of communities. In this study, a new parameter-free community detection method (named K-rank-D) was proposed. First, based on the fact that good initial seeds usually have high importance and are dispersedly located in a network, we proposed a modified PageRank centrality to evaluate the importance of a node, and drew a decision graph to depict the importance and the dispersion of nodes. Then, the initial seeds and the number of communities were selected from the decision graph actively and intuitively as the 'start' parameter of K-means. Experimental results on synthetic and real-world networks demonstrate the superior performance of our approach over competing methods for community detection.

  4. Review of specific effects in atmospheric dispersion calculations

    International Nuclear Information System (INIS)

    Underwood, B.Y.; Cooper, P.J.; Holloway, N.J.; Kaiser, G.D.; Nixon, W.

    1985-01-01

    This work consists of a series of ten individual review Chapters - written between 1980 and 1983 - together with a summary document linking and overviewing the work. The topics covered are as follows: 'Plume Rise in Nuclear Safety Studies'; 'Dry Deposition'; 'Wet Deposition'; 'Atmospheric Dispersion in Urban Environments'; 'Topographical Effects in Nuclear Safety Studies'; 'Coastal Effects and Transport over Water'; 'Time-Varying Meteorology in Consequence Assessment'; 'Building Effects in Nuclear Safety Studies'; 'Effect of Turning of the Wind with Height on Lateral Dispersion'. Although the reviews are, on the whole, general in approach, emphasis has been given where appropriate to the impact of various phenomena on th assessment of reactor accident consequences. In general the work focusses on the 0-100 km range of distance downwind of the source. The reviews fulfil several functions: they serve as introductions to the subject areas; they outline theoretical and experimental developments; they act as reference documents providing a copious source of references for more detailed investigation of particular points; they raise unresolved technical issues and attempt to indicate principal uncertainties; they point to areas requiring further development. (author)

  5. SU-F-303-17: Real Time Dose Calculation of MRI Guided Co-60 Radiotherapy Treatments On Free Breathing Patients, Using a Motion Model and Fast Monte Carlo Dose Calculation

    International Nuclear Information System (INIS)

    Thomas, D; O’Connell, D; Lamb, J; Cao, M; Yang, Y; Agazaryan, N; Lee, P; Low, D

    2015-01-01

    Purpose: To demonstrate real-time dose calculation of free-breathing MRI guided Co−60 treatments, using a motion model and Monte-Carlo dose calculation to accurately account for the interplay between irregular breathing motion and an IMRT delivery. Methods: ViewRay Co-60 dose distributions were optimized on ITVs contoured from free-breathing CT images of lung cancer patients. Each treatment plan was separated into 0.25s segments, accounting for the MLC positions and beam angles at each time point. A voxel-specific motion model derived from multiple fast-helical free-breathing CTs and deformable registration was calculated for each patient. 3D images for every 0.25s of a simulated treatment were generated in real time, here using a bellows signal as a surrogate to accurately account for breathing irregularities. Monte-Carlo dose calculation was performed every 0.25s of the treatment, with the number of histories in each calculation scaled to give an overall 1% statistical uncertainty. Each dose calculation was deformed back to the reference image using the motion model and accumulated. The static and real-time dose calculations were compared. Results: Image generation was performed in real time at 4 frames per second (GPU). Monte-Carlo dose calculation was performed at approximately 1frame per second (CPU), giving a total calculation time of approximately 30 minutes per treatment. Results show both cold- and hot-spots in and around the ITV, and increased dose to contralateral lung as the tumor moves in and out of the beam during treatment. Conclusion: An accurate motion model combined with a fast Monte-Carlo dose calculation allows almost real-time dose calculation of a free-breathing treatment. When combined with sagittal 2D-cine-mode MRI during treatment to update the motion model in real time, this will allow the true delivered dose of a treatment to be calculated, providing a useful tool for adaptive planning and assessing the effectiveness of gated treatments

  6. BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.

    Science.gov (United States)

    Fu, Haohao; Gumbart, James C; Chen, Haochuan; Shao, Xueguang; Cai, Wensheng; Chipot, Christophe

    2018-03-26

    Quantifying protein-ligand binding has attracted the attention of both theorists and experimentalists for decades. Many methods for estimating binding free energies in silico have been reported in recent years. Proper use of the proposed strategies requires, however, adequate knowledge of the protein-ligand complex, the mathematical background for deriving the underlying theory, and time for setting up the simulations, bookkeeping, and postprocessing. Here, to minimize human intervention, we propose a toolkit aimed at facilitating the accurate estimation of standard binding free energies using a geometrical route, coined the binding free-energy estimator (BFEE), and introduced it as a plug-in of the popular visualization program VMD. Benefitting from recent developments in new collective variables, BFEE can be used to generate the simulation input files, based solely on the structure of the complex. Once the simulations are completed, BFEE can also be utilized to perform the post-treatment of the free-energy calculations, allowing the absolute binding free energy to be estimated directly from the one-dimensional potentials of mean force in simulation outputs. The minimal amount of human intervention required during the whole process combined with the ergonomic graphical interface makes BFEE a very effective and practical tool for the end-user.

  7. Computed and experimental interactions between eddy structure and dispersed particles in developing free shear layers

    International Nuclear Information System (INIS)

    Buckingham, A.C.; Siekhaus, W.J.; Keller, J.O.; Ellzey, J.; Hubbard, G.; Daily, J.W.

    1982-01-01

    We are investigating the interactive process between turbulent flow and dispersed phase particles. We are focusing on the mechanisms that appear to result in a reduction of local turbulent intensity and a corresponding reduction in wall heat transfer and subsequent wall erosion in turbulent solid propellant combustion flow. We apply computational simulations and physical experiments specialized to a developing free shear layer over a rearward facing step and over a parallel splitter plate. The flow configuration evolves in a two-dimensional, steady, combustion and non-combustion turbulent free shear mixing region, with and without particle additives. The computational simulations combine three basic components: gas phase Navier-Stokes solutions, Lagrange particle field solutions and a Monte Carlo technique for the random encounters, forces and accelerations between the two fields. We concentrate here on relatively large sized additive particles (of the order of tens of microns to 100 microns mean diameter). We examine their apparent influence in breaking up the larger, energy bearing eddy structures into smaller structures which are more readily dissipated

  8. Fabrication of a Textile-Based Wearable Blood Leakage Sensor Using Screen-Offset Printing

    Directory of Open Access Journals (Sweden)

    Ken-ichi Nomura

    2018-01-01

    Full Text Available We fabricate a wearable blood leakage sensor on a cotton textile by combining two newly developed techniques. First, we employ a screen-offset printing technique that avoids blurring, short circuiting between adjacent conductive patterns, and electrode fracturing to form an interdigitated electrode structure for the sensor on a textile. Furthermore, we develop a scheme to distinguish blood from other substances by utilizing the specific dielectric dispersion of blood observed in the sub-megahertz frequency range. The sensor can detect blood volumes as low as 15 μL, which is significantly lower than those of commercially available products (which can detect approximately 1 mL of blood and comparable to a recently reported value of approximately 10 μL. In this study, we merge two technologies to develop a more practical skin-friendly sensor that can be applied for safe, stress-free blood leakage monitoring during hemodialysis.

  9. Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett's Acceptance Ratio and Enveloping Distribution Sampling Methods.

    Science.gov (United States)

    König, Gerhard; Miller, Benjamin T; Boresch, Stefan; Wu, Xiongwu; Brooks, Bernard R

    2012-10-09

    One of the key requirements for the accurate calculation of free energy differences is proper sampling of conformational space. Especially in biological applications, molecular dynamics simulations are often confronted with rugged energy surfaces and high energy barriers, leading to insufficient sampling and, in turn, poor convergence of the free energy results. In this work, we address this problem by employing enhanced sampling methods. We explore the possibility of using self-guided Langevin dynamics (SGLD) to speed up the exploration process in free energy simulations. To obtain improved free energy differences from such simulations, it is necessary to account for the effects of the bias due to the guiding forces. We demonstrate how this can be accomplished for the Bennett's acceptance ratio (BAR) and the enveloping distribution sampling (EDS) methods. While BAR is considered among the most efficient methods available for free energy calculations, the EDS method developed by Christ and van Gunsteren is a promising development that reduces the computational costs of free energy calculations by simulating a single reference state. To evaluate the accuracy of both approaches in connection with enhanced sampling, EDS was implemented in CHARMM. For testing, we employ benchmark systems with analytical reference results and the mutation of alanine to serine. We find that SGLD with reweighting can provide accurate results for BAR and EDS where conventional molecular dynamics simulations fail. In addition, we compare the performance of EDS with other free energy methods. We briefly discuss the implications of our results and provide practical guidelines for conducting free energy simulations with SGLD.

  10. Preanalytical blood sample workup for cell-free DNA analysis using Droplet Digital PCR for future molecular cancer diagnostics

    NARCIS (Netherlands)

    van Ginkel, Joost H.; van den Broek, Daan A.; van Kuik, Joyce; Linders, Dorothé; de Weger, Roel; Willems, Stefan M.; Huibers, Manon M.H.

    2017-01-01

    In current molecular cancer diagnostics, using blood samples of cancer patients for the detection of genetic alterations in plasma (cell-free) circulating tumor DNA (ctDNA) is an emerging practice. Since ctDNA levels in blood are low, highly sensitive Droplet Digital PCR (ddPCR) can be used for

  11. Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge

    Science.gov (United States)

    Tofoleanu, Florentina; Pickard, Frank C.; König, Gerhard; Huang, Jing; Damjanović, Ana; Baek, Minkyung; Seok, Chaok; Brooks, Bernard R.

    2016-01-01

    Herein, we report the absolute binding free energy calculations of CBClip complexes in the SAMPL5 blind challenge. Initial conformations of CBClip complexes were obtained using docking and molecular dynamics simulations. Free energy calculations were performed using thermodynamic integration (TI) with soft-core potentials and Bennett’s acceptance ratio (BAR) method based on a serial insertion scheme. We compared the results obtained with TI simulations with soft-core potentials and Hamiltonian replica exchange simulations with the serial insertion method combined with the BAR method. The results show that the difference between the two methods can be mainly attributed to the van der Waals free energies, suggesting that either the simulations used for TI or the simulations used for BAR, or both are not fully converged and the two sets of simulations may have sampled difference phase space regions. The penalty scores of force field parameters of the 10 guest molecules provided by CHARMM Generalized Force Field can be an indicator of the accuracy of binding free energy calculations. Among our submissions, the combination of docking and TI performed best, which yielded the root mean square deviation of 2.94 kcal/mol and an average unsigned error of 3.41 kcal/mol for the ten guest molecules. These values were best overall among all participants. However, our submissions had little correlation with experiments. PMID:27677749

  12. Free energy calculations on Transthyretin dissociation and ligand binding from Molecular Dynamics Simulations

    DEFF Research Database (Denmark)

    Sørensen, Jesper; Hamelberg, Donald; McCammon, J. Andrew

    experimental results have helped to explain this aberrant behavior of TTR, however, structural insights of the amyloidgenic process are still lacking. Therefore, we have used all-atom molecular dynamics simulation and free energy calculations to study the initial phase of this process. We have calculated......Many questions about the nature of aggregation and the proteins that are involved in these events are still left unanswered. One of the proteins that is known to form amyloids is Transthyretine (TTR), the secondary transporter of thyroxine and transporter of retinol-binding-protein. Several...

  13. Atmospheric dispersion of radioactive materials

    International Nuclear Information System (INIS)

    Chino, Masamichi

    1988-01-01

    The report describes currently available techniques for predicting the dispersion of accidentally released radioactive materials and techniques for visualization using computer graphics. A simulation study is also made on the dispersion of radioactive materials released from the Chernobyl plant. The simplest models include the Gauss plume model and the puff model, which cannot serve to analyze the effects of the topography, vertical wind shear, temperature inversion layer, etc. Numerical analysis methods using advection and dispersion equations are widely adopted for detailed evaluation of dispersion in an emergency. An objective analysis model or a hydrodynamical model is often used to calculate the air currents which are required to determine the advection. A small system based on the puff model is widely adopted in Europe, where the topography is considered to have only simple effects. A more sophisticated large-sized system is required in nuclear facilities located in an area with more complex topographic features. An emergency system for dispersion calculation should be equipped with a graphic display to serve for quick understanding of the radioactivity distribution. (Nogami, K.)

  14. Dispersion relation and growth in a two-stream free electron laser with helical wiggler and ion channel guiding

    International Nuclear Information System (INIS)

    Mehdian, Hassan; Abbasi, Negar

    2008-01-01

    A linear theory of two-stream free electron laser (FEL) with helical wiggler and ion channel guiding is presented. The dispersion relation is obtained with the help of fluid theory and the growth rate is analyzed through the numerical solutions. The considerable enhancement of the growth rate is demonstrated due to the two-stream instability and continuous tuning of peak growth rate ratio, two-stream FEL compared to single-stream FEL, in terms of varying the ion channel frequency is illustrated

  15. “Direct modulation of a hybrid III-V/Si DFB laser with MRR filtering for 22.5-Gb/s error-free dispersion-uncompensated transmission over 2.5-km SSMF

    DEFF Research Database (Denmark)

    Cristofori, Valentina; Da Ros, Francesco; Ding, Yunhong

    2016-01-01

    Error-free and penalty-free transmission over 2.5 km SSMF of a 22.5 Gb/s data signal from a directly modulated hybrid III-V/Si DFB laser is achieved by enhancing the dispersion tolerance using a silicon micro-ring resonator....

  16. Spectral analysis of blood perfusion in the free latissimus dorsi myocutaneous flap and in normal skin

    International Nuclear Information System (INIS)

    Liu Xudong; Zeng Bingfang; Fan Cunyi; Jiang Peizhu; Hu Xiao

    2006-01-01

    To find the properties in the oscillatory components of the cutaneous blood flow on the successful free flap, a wavelet transform was applied to the laser Doppler flowmetry (LDF) signals which were measured simultaneously on the surfaces of the free latissimus dorsi myocutaneous flap and on the adjacent intact skin of the healthy limb, of 18 patients. The frequency interval from 0.0095 to 1.6 Hz was examined and was divided into five subintervals (I: 0.0095-0.021 Hz; II: 0.021-0.052 Hz; III: 0.052-0.145 Hz; IV: 0.145-0.6 Hz and V: 0.6-1.6 Hz) corresponding to endothelial metabolic, neurogenic, myogenic, respiratory and cardiac origins. The average amplitude and total power in the frequency range 0.0095-1.6 Hz as well as within subintervals I, II, IV and V were significantly lower for signals measured on the free flap than those obtained in the healthy limb. However in interval III, they were significantly higher. The normalized spectral amplitude and power in the free flap were significantly lower in only two intervals, I and II, yet in interval III they were significantly higher; no statistical significance was observed in intervals IV and V. The distinctive finding made in this study, aside from the decrease of endothelial metabolic processes and sympathetic control, was the significant increase of myogenic activity in the free flap. It is hoped that this work will contribute towards knowledge on blood circulation in free flaps and make the monitoring by LDF more reliable

  17. Dispersion Distance and the Matter Distribution of the Universe in Dispersion Space.

    Science.gov (United States)

    Masui, Kiyoshi Wesley; Sigurdson, Kris

    2015-09-18

    We propose that "standard pings," brief broadband radio impulses, can be used to study the three-dimensional clustering of matter in the Universe even in the absence of redshift information. The dispersion of radio waves as they travel through the intervening plasma can, like redshift, be used as a cosmological distance measure. Because of inhomogeneities in the electron density along the line of sight, dispersion is an imperfect proxy for radial distance and we show that this leads to calculable dispersion-space distortions in the apparent clustering of sources. Fast radio bursts (FRBs) are a new class of radio transients that are the prototypical standard ping and, due to their high observed dispersion, have been interpreted as originating at cosmological distances. The rate of fast radio bursts has been estimated to be several thousand over the whole sky per day and, if cosmological, the sources of these events should trace the large-scale structure of the Universe. We calculate the dispersion-space power spectra for a simple model where electrons and FRBs are biased tracers of the large-scale structure of the Universe, and we show that the clustering signal could be measured using as few as 10 000 events. Such a survey is in line with what may be achieved with upcoming wide-field radio telescopes.

  18. Molecular recognition in a diverse set of protein-ligand interactions studied with molecular dynamics simulations and end-point free energy calculations.

    Science.gov (United States)

    Wang, Bo; Li, Liwei; Hurley, Thomas D; Meroueh, Samy O

    2013-10-28

    End-point free energy calculations using MM-GBSA and MM-PBSA provide a detailed understanding of molecular recognition in protein-ligand interactions. The binding free energy can be used to rank-order protein-ligand structures in virtual screening for compound or target identification. Here, we carry out free energy calculations for a diverse set of 11 proteins bound to 14 small molecules using extensive explicit-solvent MD simulations. The structure of these complexes was previously solved by crystallography and their binding studied with isothermal titration calorimetry (ITC) data enabling direct comparison to the MM-GBSA and MM-PBSA calculations. Four MM-GBSA and three MM-PBSA calculations reproduced the ITC free energy within 1 kcal·mol(-1) highlighting the challenges in reproducing the absolute free energy from end-point free energy calculations. MM-GBSA exhibited better rank-ordering with a Spearman ρ of 0.68 compared to 0.40 for MM-PBSA with dielectric constant (ε = 1). An increase in ε resulted in significantly better rank-ordering for MM-PBSA (ρ = 0.91 for ε = 10), but larger ε significantly reduced the contributions of electrostatics, suggesting that the improvement is due to the nonpolar and entropy components, rather than a better representation of the electrostatics. The SVRKB scoring function applied to MD snapshots resulted in excellent rank-ordering (ρ = 0.81). Calculations of the configurational entropy using normal-mode analysis led to free energies that correlated significantly better to the ITC free energy than the MD-based quasi-harmonic approach, but the computed entropies showed no correlation with the ITC entropy. When the adaptation energy is taken into consideration by running separate simulations for complex, apo, and ligand (MM-PBSAADAPT), there is less agreement with the ITC data for the individual free energies, but remarkably good rank-ordering is observed (ρ = 0.89). Interestingly, filtering MD snapshots by prescoring

  19. A numerical study of air pollutant dispersion with bimolecular chemical reactions in an urban street canyon using large-eddy simulation

    Science.gov (United States)

    Kikumoto, Hideki; Ooka, Ryozo

    2012-07-01

    A large-eddy simulation is performed on a turbulent dispersion of chemically reactive air pollutants in a two-dimensional urban street canyon with an aspect ratio of 1.0. Nitrogen monoxide emitted from a line-source set on the bottom of the street canyon disperses and reacts with Ozone included in a free stream. The reactions have significant influences on the concentrations of pollutants in the canyon space, and they increase the concentrations of the reaction products relative to of the concentrations of the reactants. The transport of air pollutants through a free shear layer above the canyon is closely related to the structure of the turbulence. Gases in the canyon are mainly exhausted when low-speed regions appear above the canyon. In contrast, pollutants in the free stream flow into the canyon with high-speed fluid bodies. Consequently, the correlation between the time fluctuations of the reactants' concentrations strongly affects the reaction rates in the region near the free shear layer. In this calculation, the correlation term reaches to a value of 20% of the mean reaction rate at a maximum there.

  20. MESYST, Simulation of 3-D Tracer Dispersion in Atmosphere

    International Nuclear Information System (INIS)

    Mastrangelo, V.; Mehilli, I.

    2000-01-01

    1 - Description of program or function: Mesyst code is used for the simulation of 3D tracer dispersion in atmosphere. Three packages are part of this system: Cre-topo: prepares the terrain data for the Mesyst. Noabl: code calculates three- dimensional free divergence wind fields over complex terrain. Pas: Computing of tracer concentrations and depositions on a given domain. 2 - Method of solution: NOABL - Line Over Relaxation + Special adaptation of Gauss procedure. PAS - Monte Carlo Method. 3 - Restrictions on the complexity of the problem: Computations: Mesh size: variable from some meters to some hundreds meters Mesh number: variable depending on available real data (some hundreds points on each directions)

  1. Circadian rhythms in blood pressure in free-ranging three-toed sloths (Bradypus variegatus

    Directory of Open Access Journals (Sweden)

    Duarte D.P.F.

    2003-01-01

    Full Text Available Blood pressure (BP profiles were monitored in nine free-ranging sloths (Bradypus variegatus by coupling one common carotid artery to a BP telemetry transmitter. Animals moved freely in an isolated and temperature-controlled room (24ºC with 12/12-h artificial light-dark cycles and behaviors were observed during resting, eating and moving. Systolic (SBP and diastolic (DBP blood pressures were sampled for 1 min every 15 min for 24 h. BP rhythm over 24 h was analyzed by the cosinor method and the mesor, amplitude, acrophase and percent rhythm were calculated. A total of 764 measurements were made in the light cycle and 721 in the dark cycle. Twenty-four-hour values (mean ± SD were obtained for SBP (121 ± 22 mmHg, DBP (86 ± 17 mmHg, mean BP (MBP, 98 ± 18 mmHg and heart rate (73 ± 16 bpm. The SBP, DBP and MBP were significantly higher (unpaired Student t-test during the light period (125 ± 21, 88 ± 15 and 100 ± 17 mmHg, respectively than during the dark period (120 ± 21, 85 ± 17 and 97 ± 17 mmHg, respectively and the acrophase occurred between 16:00 and 17:45 h. This circadian variation is similar to that observed in cats, dogs and marmosets. The BP decreased during "behavioral sleep" (MBP down from 110 ± 19 to 90 ± 19 mmHg at 21:00 to 8:00 h. Both feeding and moving induced an increase in MBP (96 ± 17 to 119 ± 17 mmHg at 17:00 h and 97 ± 19 to 105 ± 12 mmHg at 15:00 h, respectively. The results show that conscious sloths present biphasic circadian fluctuations in BP levels, which are higher during the light period and are mainly synchronized with feeding.

  2. Efficient free energy calculations for compounds with multiple stable conformations separated by high energy barriers

    NARCIS (Netherlands)

    Hritz, J.; Oostenbrink, C.

    2009-01-01

    Compounds with high intramolecular energy barriers represent challenging targets for free energy calculations because of the difficulty to obtain sufficient conformational sampling. Existing approaches are therefore computationally very demanding, thus preventing practical applications for such

  3. Real-time dispersion calculation using the Lagrange model LASAT

    International Nuclear Information System (INIS)

    Janicke, L.

    1987-01-01

    The LASAT (Lagrange Simulation of Aerosol Transport) dispersion model demonstrates pollutant transport in the atmosphere by simulating the paths of representative random samples of pollutant particles on the computer as natural as possible. The author demonstrates the generated particle paths and refers to literature for details of the model algorithm. (DG) [de

  4. The Uhlenbeck-Ford model: Exact virial coefficients and application as a reference system in fluid-phase free-energy calculations

    Science.gov (United States)

    Paula Leite, Rodolfo; Freitas, Rodrigo; Azevedo, Rodolfo; de Koning, Maurice

    2016-11-01

    The Uhlenbeck-Ford (UF) model was originally proposed for the theoretical study of imperfect gases, given that all its virial coefficients can be evaluated exactly, in principle. Here, in addition to computing the previously unknown coefficients B11 through B13, we assess its applicability as a reference system in fluid-phase free-energy calculations using molecular simulation techniques. Our results demonstrate that, although the UF model itself is too soft, appropriately scaled Uhlenbeck-Ford (sUF) models provide robust reference systems that allow accurate fluid-phase free-energy calculations without the need for an intermediate reference model. Indeed, in addition to the accuracy with which their free energies are known and their convenient scaling properties, the fluid is the only thermodynamically stable phase for a wide range of sUF models. This set of favorable properties may potentially put the sUF fluid-phase reference systems on par with the standard role that harmonic and Einstein solids play as reference systems for solid-phase free-energy calculations.

  5. On the calculation of the free surface temperature of gas-tungsten-arc weld pools from first principles

    International Nuclear Information System (INIS)

    Choo, R.T.C.; Szekely, J.; David, S.A.

    1992-01-01

    By combining a mathematical model of the welding arc and of the weld pool, calculations are presented here to describe the free surface temperature of weld pools for spot welding operations. The novel aspects of the treatment include the calculation of the heat and current fluxes falling on the free weld pool surface from first principles, a realistic allowance for heat losses due to vaporization, and a realistic allowance for the temperature dependence of the surface tension. The most important finding reported in this article is that the free surface temperature of weld pools appears to be limited by Marangoni convection, rather than heat losses due to vaporization. Furthermore, it was found that once thermocapillary flow can produce high enough surface velocities (>25 cm/s), the precise nature of the relationship between temperature and surface tension will become less important

  6. Calculating Free Energies Using Scaled-Force Molecular Dynamics Algorithm

    Science.gov (United States)

    Darve, Eric; Wilson, Micahel A.; Pohorille, Andrew

    2000-01-01

    One common objective of molecular simulations in chemistry and biology is to calculate the free energy difference between different states of the system of interest. Examples of problems that have such an objective are calculations of receptor-ligand or protein-drug interactions, associations of molecules in response to hydrophobic, and electrostatic interactions or partition of molecules between immiscible liquids. Another common objective is to describe evolution of the system towards a low energy (possibly the global minimum energy), 'native' state. Perhaps the best example of such a problem is folding of proteins or short RNA molecules. Both types of problems share the same difficulty. Often, different states of the system are separated by high energy barriers, which implies that transitions between these states are rare events. This, in turn, can greatly impede exploration of phase space. In some instances this can lead to 'quasi non-ergodicity', whereby a part of phase space is inaccessible on timescales of the simulation. A host of strategies has been developed to improve efficiency of sampling the phase space. For example, some Monte Carlo techniques involve large steps which move the system between low-energy regions in phase space without the need for sampling the configurations corresponding to energy barriers (J-walking). Most strategies, however, rely on modifying probabilities of sampling low and high-energy regions in phase space such that transitions between states of interest are encouraged. Perhaps the simplest implementation of this strategy is to increase the temperature of the system. This approach was successfully used to identify denaturation pathways in several proteins, but it is clearly not applicable to protein folding. It is also not a successful method for determining free energy differences. Finally, the approach is likely to fail for systems with co-existing phases, such as water-membrane systems, because it may lead to spontaneous

  7. Thermodynamic properties of titanium from ab initio calculations

    International Nuclear Information System (INIS)

    Argaman, Uri; Makov, Guy; Eidelstein, Eitan; Levy, Ohad

    2015-01-01

    The lattice parameters, lattice stability and phonon dispersion curves of five proposed phases of Ti: α, β, γ, δ and ω are investigated within density functional theory (DFT). It is found that the sequence of high pressure phases at zero temperature is α→ω→γ→δ→β with the δ and β phases becoming degenerate at high pressure. However, the γ phase may be unstable as is reflected by the existence of imaginary values in the phonon spectra. The results of the DFT calculations are employed to estimate the entropy and free energies of the α and ω phases. It is found that converged phonon calculations lead to an entropy difference which is much smaller than previous estimates, and a much steeper α−ω phase transition line. (paper)

  8. A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy Calculations.

    Science.gov (United States)

    Abel, Robert; Wang, Lingle; Mobley, David L; Friesner, Richard A

    2017-01-01

    Protein-ligand binding is among the most fundamental phenomena underlying all molecular biology, and a greater ability to more accurately and robustly predict the binding free energy of a small molecule ligand for its cognate protein is expected to have vast consequences for improving the efficiency of pharmaceutical drug discovery. We briefly reviewed a number of scientific and technical advances that have enabled alchemical free energy calculations to recently emerge as a preferred approach, and critically considered proper validation and effective use of these techniques. In particular, we characterized a selection bias effect which may be important in prospective free energy calculations, and introduced a strategy to improve the accuracy of the free energy predictions. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  9. Calculating the Na⁺ translocating V-ATPase catalytic site affinity for substrate binding by homology modeled NtpA monomer using molecular dynamics/free energy calculation.

    Science.gov (United States)

    Muhammed, Zahed; Arai, Satoshi; Saijo, Shinya; Yamato, Ichiro; Murata, Takeshi; Suenaga, Atsushi

    2012-07-01

    Vacuolar ATPase (V-ATPase) of Enterococcus hirae is composed of a soluble catalytic domain (V₁; NtpA₃-B₃-D-G) and an integral membrane domain (V₀; NtpI-K₁₀) connected by a central and two peripheral stalks (NtpC, NtpD-G and NtpE-F). Recently nucleotide binding of catalytic NtpA monomer has been reported (Arai et al.). In the present study, we calculated the nucleotide binding affinity of NtpA by molecular dynamics (MD) simulation/free energy calculation using MM-GBSA approach based on homology modeled structure of NtpA monomer docked with ATP analogue, adenosine 5'-[β, γ-imido] triphosphate (AMP-PNP). The calculated binding free energies showed qualitatively good agreement with experimental data. The calculation was cross-validated further by the rigorous method, thermodynamic integration (TI) simulation. Finally, the interaction between NtpA and nucleotides at the atomic level was investigated by the analyses of components of free energy and the optimized model structures obtained from MD simulations, suggesting that electrostatic contribution is responsible for the difference in nucleotide binding to NtpA monomer. This is the first observation and suggestion to explain the difference of nucleotide binding properties in V-ATPase NtpA subunit, and our method can be a valuable primary step to predict nucleotide binding affinity to other subunits (NtpAB, NtpA₃B₃) and to explore subunit interactions and eventually may help to understand energy transduction mechanism of E. hirae V-ATPase. Copyright © 2012 Elsevier Inc. All rights reserved.

  10. The application of tailor-made force fields and molecular dynamics for NMR crystallography: a case study of free base cocaine

    DEFF Research Database (Denmark)

    Li, Xiaozhou; Neumann, Marcus A.; van de Streek, Jacco

    2017-01-01

    of a fully automatically generated tailor-made force field (TMFF) for the dynamic aspects of NMR crystallography is evaluated and compared with existing benchmarks, including static dispersion-corrected density functional theory calculations and the COMPASS force field. The crystal structure of free base...

  11. Drift-free kinetic equations for turbulent dispersion

    Science.gov (United States)

    Bragg, A.; Swailes, D. C.; Skartlien, R.

    2012-11-01

    The dispersion of passive scalars and inertial particles in a turbulent flow can be described in terms of probability density functions (PDFs) defining the statistical distribution of relevant scalar or particle variables. The construction of transport equations governing the evolution of such PDFs has been the subject of numerous studies, and various authors have presented formulations for this type of equation, usually referred to as a kinetic equation. In the literature it is often stated, and widely assumed, that these PDF kinetic equation formulations are equivalent. In this paper it is shown that this is not the case, and the significance of differences among the various forms is considered. In particular, consideration is given to which form of equation is most appropriate for modeling dispersion in inhomogeneous turbulence and most consistent with the underlying particle equation of motion. In this regard the PDF equations for inertial particles are considered in the limit of zero particle Stokes number and assessed against the fully mixed (zero-drift) condition for fluid points. A long-standing question regarding the validity of kinetic equations in the fluid-point limit is answered; it is demonstrated formally that one version of the kinetic equation (derived using the Furutsu-Novikov method) provides a model that satisfies this zero-drift condition exactly in both homogeneous and inhomogeneous systems. In contrast, other forms of the kinetic equation do not satisfy this limit or apply only in a limited regime.

  12. Impact of domain knowledge on blinded predictions of binding energies by alchemical free energy calculations

    Science.gov (United States)

    Mey, Antonia S. J. S.; Jiménez, Jordi Juárez; Michel, Julien

    2018-01-01

    The Drug Design Data Resource (D3R) consortium organises blinded challenges to address the latest advances in computational methods for ligand pose prediction, affinity ranking, and free energy calculations. Within the context of the second D3R Grand Challenge several blinded binding free energies predictions were made for two congeneric series of Farsenoid X Receptor (FXR) inhibitors with a semi-automated alchemical free energy calculation workflow featuring FESetup and SOMD software tools. Reasonable performance was observed in retrospective analyses of literature datasets. Nevertheless, blinded predictions on the full D3R datasets were poor due to difficulties encountered with the ranking of compounds that vary in their net-charge. Performance increased for predictions that were restricted to subsets of compounds carrying the same net-charge. Disclosure of X-ray crystallography derived binding modes maintained or improved the correlation with experiment in a subsequent rounds of predictions. The best performing protocols on D3R set1 and set2 were comparable or superior to predictions made on the basis of analysis of literature structure activity relationships (SAR)s only, and comparable or slightly inferior, to the best submissions from other groups.

  13. Preanalytical blood sample workup for cell-free DNA analysis using Droplet Digital PCR for future molecular cancer diagnostics.

    Science.gov (United States)

    van Ginkel, Joost H; van den Broek, Daan A; van Kuik, Joyce; Linders, Dorothé; de Weger, Roel; Willems, Stefan M; Huibers, Manon M H

    2017-10-01

    In current molecular cancer diagnostics, using blood samples of cancer patients for the detection of genetic alterations in plasma (cell-free) circulating tumor DNA (ctDNA) is an emerging practice. Since ctDNA levels in blood are low, highly sensitive Droplet Digital PCR (ddPCR) can be used for detecting rare mutational targets. In order to perform ddPCR on blood samples, a standardized procedure for processing and analyzing blood samples is necessary to facilitate implementation into clinical practice. Therefore, we assessed the technical sample workup procedure for ddPCR on blood plasma samples. Blood samples from healthy individuals, as well as lung cancer patients were analyzed. We compared different methods and protocols for sample collection, storage, centrifugation, isolation, and quantification. Cell-free DNA (cfDNA) concentrations of several wild-type targets and BRAF and EGFR-mutant ctDNA concentrations quantified by ddPCR were primary outcome measurements. Highest cfDNA concentrations were measured in blood collected in serum tubes. No significant differences in cfDNA concentrations were detected between various time points of up to 24 h until centrifugation. Highest cfDNA concentrations were detected after DNA isolation with the Quick cfDNA Serum & Plasma Kit, while plasma isolation using the QIAamp Circulating Nucleic Acid Kit yielded the most consistent results. DdPCR results on cfDNA are highly dependent on multiple factors during preanalytical sample workup, which need to be addressed during the development of this diagnostic tool for cancer diagnostics in the future. © 2017 The Authors. Cancer Medicine published by John Wiley & Sons Ltd.

  14. A novel method for combating dispersion induced power fading in dispersion compensating fiber

    DEFF Research Database (Denmark)

    Lebedev, Alexander; Vegas Olmos, Juan José; Iglesias Olmedo, Miguel

    2013-01-01

    We experimentally investigate the performance of 60 GHz double sideband (DSB) radio over fiber (RoF) links that employ dispersion compensating fiber (DCF). Error free transmission of 3 Gbps signals over 1 m of wireless distance is reported. In order to overcome experimentally observed chromatic...... dispersion (CD) induced power fading of radio frequency (RF) signal, we propose a method for improvement of RF carrier-to-noise (C/N) ratio through introduction of a degree of RF frequency tunability. Overall results improve important aspects of directly modulated RoF systems and demonstrate the feasibility...

  15. F NMR measurement of intracellular free calcium in human red blood cells

    International Nuclear Information System (INIS)

    Gupta, R.K.; Schanne, F.A.X.

    1986-01-01

    Optical techniques for the measurement of intracellular Ca are not readily applicable to the human red cell because of the intense absorption of hemoglobin. The authors have therefore examined the use of 19 F NMR of 5,5'-difluoro-1,2-bis(o-aminophenoxy) ethane-N,N,N',N'-tetra acetic acid (5FBAPTA) introduced non-disruptively by intracellular hydrolysis of the membrane-permeant acetoxymethyl ester derivative. 19 F NMR spectra of 5FBAPTA-containing erythrocytes at 188 MHz displayed two well resolved resonances corresponding to the free and Ca-bound forms of the chelator, the resonance of the free form being ten-fold larger than that of the Ca-bound form. Addition of the ionophore A23187 resulted in the disappearance of the resonance of the free anion and a quantitative increase in the intensity of the resonance of the Ca-complex. From these data, and a K/sub D/ of 708 nM for the Ca-5FBAPTA complex, the authors estimate red cell free Ca to be 70 nM, which is in the range of values obtained for other cells, despite the fact that the human red cell, which lacks intracellular organelles for storing Ca, possesses only 1 μmol total Ca/1. cells in comparison to mmols of total Ca found in other cells. The authors ability to use 19 F NMR to measure free Ca in the red blood cell paves the way for future NMR studies of red cell free Ca concentrations in human essential hypertension as well as in other diseases states in which alterations in cellular Ca homeostasis may be involved

  16. Free Amino Acids in the Blood Plasma of Pigs during Total Starvation

    Energy Technology Data Exchange (ETDEWEB)

    Cuperlovic, M.; Jovanovic, M.; Stosic, D. [Institute for the Application of Nuclear Energy in Agriculture, Veterinary Medicine and Forestry, Belgrade, Yugoslavia (Serbia)

    1968-07-01

    From the nutritional point of view it is interesting to establish whether the level of free amino acids in the blood plasma can be used as an indicator of protein anabolism and catabolism. Investigations to date have given no answer to this question. It is known that numerous exogenous and endogenous factors affect protein metabolism. These effects also vary with the level of protein intake and make the relationship between the quantitative and qualitative composition of the free amino acids pool and the total protein metabolism even more complicated. To reduce some of these factors, these investigations were done under the conditions of complete exclusion of exogenous nutrition. Piglets, aged 8-10 weeks, were subjected to total starvation in the course of 28 d. During this period, the body weight, serum protein content, plasma amino acid concentration and plasma urea concentration were followed. During the whole experimental period the body weight decreased, rapidly at the beginning and more slowly towards the end. The mean total body weight loss was 44.6 % of the first day's weight. The serum protein content increased slightly at the beginning of starvation and then, towards the end of the experiment, decreased, reaching a value that was only a little lower than the protein content determined before the onset of starvation. Changes of the quantitative composition.of the free amino acid pool did not follow the changes of the serum protein content. At the beginning of starvation, concentrations of a great number of amino acids increased in accordance with some earlier results. After long periods of starvation, however, differences between individual amino acids become more clear. Concentrations of some amino acids, e.g. lysine, increased continually during the whole period, while concentrations of most of the other amino acids remained for some time at high levels and only in the last week of starvation decreased to the values similar to those observed at the

  17. Diaminoethane adsorption and water substitution on hydrated TiO2: a thermochemical study based on first-principles calculations.

    Science.gov (United States)

    Hémeryck, Anne; Motta, Alessandro; Swiatowska, Jolanta; Pereira-Nabais, Catarina; Marcus, Philippe; Costa, Dominique

    2013-07-14

    Epoxy-amines are used as structural adhesives deposited on Ti. The amine adhesion to a Ti surface depends highly on the surface state (oxidation, hydroxylation). Amines may adsorb above preadsorbed water molecules or substitute them to bind directly to surface Ti(4+) Lewis acid sites. The adsorption of a model amine molecule, diaminoethane (DAE), on a model surface, hydrated TiO2-anatase (101) surface, is investigated using Density Functional Theory including Dispersive forces (DFT-D) calculations. DAE adsorption and water substitution by DAE are exothermic processes and turn nearly isoenergetic at high coverage with adsorption-substitution energies around -0.3 eV (including dispersion forces and ZPE). Complementary ab initio molecular dynamics studies also suggest that the formation of an amine-water interaction induces water desorption from the surface at room temperature, a preliminary step towards the amine-Ti bond formation. An atomistic thermodynamic approach is developed to evaluate the interfacial free energy balance of both processes (adsorption and substitution). The main contributions to the energetic balance are dispersive interactions between molecules and the surface on the exergonic side, translational and rotational entropic contributions on the endergonic one. The substitution process is stabilized by 0.55 eV versus the adsorption one when free solvation, rotational and vibrational energies are considered. The main contribution to this free energy gain is due to water solvation. The calculations suggest that in toluene solvent with a water concentration of 10(-4) M or less, a full DAE layer replaces a preadsorbed water layer for a threshold concentration of DAE ≥ 0.1 M.

  18. FreeSASA: An open source C library for solvent accessible surface area calculations [version 1; referees: 2 approved

    Directory of Open Access Journals (Sweden)

    Simon Mitternacht

    2016-02-01

    Full Text Available Calculating solvent accessible surface areas (SASA is a run-of-the-mill calculation in structural biology. Although there are many programs available for this calculation, there are no free-standing, open-source tools designed for easy tool-chain integration. FreeSASA is an open source C library for SASA calculations that provides both command-line and Python interfaces in addition to its C API. The library implements both Lee and Richards’ and Shrake and Rupley’s approximations, and is highly configurable to allow the user to control molecular parameters, accuracy and output granularity. It only depends on standard C libraries and should therefore be easy to compile and install on any platform. The library is well-documented, stable and efficient. The command-line interface can easily replace closed source legacy programs, with comparable or better accuracy and speed, and with some added functionality.

  19. Coupled 3D neutronic and thermohydraulic calculations for a compact fuel element with disperse UMo fuel at FRM II

    International Nuclear Information System (INIS)

    Breitkreutz, H.; Roehrmoser, A.; Petry, W.

    2010-01-01

    The newly developed X 2 program system is intended to be used for high-detail 3D calculations on compact research reactor cores. Using this system, the efforts to calculate scenarios for a new fuel element for FRM II using disperse UMo (8wt% Mo, 50% enrichment) are continued. By now, a radial symmetric core model with averaged built-in components for the D 2 O tank is used. Two different scenarios are compared: The minimum fuel density of 7.5 g U/cm 3 and 8.0 g U/cm 3 with 60 days cycle length. In addition, two 'flux loss compensating' scenarios based on 8.0 g U/cm 3 with 10% higher power/longer reactor cycles are regarded. (author)

  20. Magnetic particle imaging of blood coagulation

    Energy Technology Data Exchange (ETDEWEB)

    Murase, Kenya, E-mail: murase@sahs.med.osaka-u.ac.jp; Song, Ruixiao; Hiratsuka, Samu [Department of Medical Physics and Engineering, Division of Medical Technology and Science, Faculty of Health Science, Graduate School of Medicine, Osaka University, Osaka 565-0871 (Japan)

    2014-06-23

    We investigated the feasibility of visualizing blood coagulation using a system for magnetic particle imaging (MPI). A magnetic field-free line is generated using two opposing neodymium magnets and transverse images are reconstructed from the third-harmonic signals received by a gradiometer coil, using the maximum likelihood-expectation maximization algorithm. Our MPI system was used to image the blood coagulation induced by adding CaCl{sub 2} to whole sheep blood mixed with magnetic nanoparticles (MNPs). The “MPI value” was defined as the pixel value of the transverse image reconstructed from the third-harmonic signals. MPI values were significantly smaller for coagulated blood samples than those without coagulation. We confirmed the rationale of these results by calculating the third-harmonic signals for the measured viscosities of samples, with an assumption that the magnetization and particle size distribution of MNPs obey the Langevin equation and log-normal distribution, respectively. We concluded that MPI can be useful for visualizing blood coagulation.

  1. Mean Blood Pressure Assessment during Post-Exercise: Result from Two Different Methods of Calculation

    Directory of Open Access Journals (Sweden)

    Gianmarco Sainas, Raffaele Milia, Girolamo Palazzolo, Gianfranco Ibba, Elisabetta Marongiu, Silvana Roberto, Virginia Pinna, Giovanna Ghiani, Filippo Tocco, Antonio Crisafulli

    2016-09-01

    Full Text Available At rest the proportion between systolic and diastolic periods of the cardiac cycle is about 1/3 and 2/3 respectively. Therefore, mean blood pressure (MBP is usually calculated with a standard formula (SF as follows: MBP = diastolic blood pressure (DBP + 1/3 [systolic blood pressure (SBP – DBP]. However, during exercise this proportion is lost because of tachycardia, which shortens diastole more than systole. We analysed the difference in MBP calculation between the SF and a corrected formula (CF which takes into account changes in the diastolic and systolic periods caused by exercise-induced tachycardia. Our hypothesis was that the SF potentially induce a systematic error in MBP assessment during recovery after exercise. Ten healthy males underwent two exercise-recovery tests on a cycle-ergometer at mild-moderate and moderate-heavy workloads. Hemodynamics and MBP were monitored for 30 minutes after exercise bouts. The main result was that the SF on average underestimated MBP by –4.1 mmHg with respect to the CF. Moreover, in the period immediately after exercise, when sustained tachycardia occurred, the difference between SF and CF was large (in the order of -20-30 mmHg. Likewise, a systematic error in systemic vascular resistance assessment was present. It was concluded that the SF introduces a substantial error in MBP estimation in the period immediately following effort. This equation should not be used in this situation.

  2. Ontogenetic behavior and dispersal of Sacramento River white sturgeon, Acipenser transmontanus, with a note on body color

    Science.gov (United States)

    Kynard, B.; Parker, E.

    2005-01-01

    We studied Sacramento River white sturgeon, Acipenser transmontanus, in the laboratory to develop a conceptual model of ontogenetic behavior and provide insight into probable behavior of wild sturgeon. After hatching, free embryos initiated a low intensity, brief downstream dispersal during which fish swam near the bottom and were photonegative. The weak, short dispersal style and behavior of white sturgeon free embryos contrasts greatly with the intense, long dispersal style and behavior (photopositive and swimming far above the bottom) of dispersing free embryos of other sturgeon species. If spawned eggs are concentrated within a few kilometers downstream of a spawning site, the adaptive significance of the free embryo dispersal is likely to move fish away from the egg deposition site to avoid predation and reduce fish density prior to feeding. Larvae foraged on the open bottom, swam innate fish dispersal and post-dispersal rearing habitat, which is now highly altered by damming and reservoirs. Sacramento River white sturgeon has a two-step downstream dispersal by the free embryo and juvenile life intervals. Diel activity of all life intervals peaked at night, whether fish were dispersing or foraging. Nocturnal behavior is likely a response to predation, which occurs during both activities. An intense black-tail body color was present on foraging larvae, but was weak or absent on the two life intervals that disperse. Black-tail color may be an adaptation for avoiding predation, signaling among aggregated larvae, or both, but not for dispersal. ?? Springer 2005.

  3. The influence of parenteral nitrogen feeding on free amino acid composition of blood serum and hepatic tissue of irradiated rats

    International Nuclear Information System (INIS)

    Mil'ko, V.I.; Kirichenko, A.V.; Chalaya, L.A.

    1985-01-01

    A considerable change in the free am ino acid composition of blood serum and hepatic tissued was noted on the 7th and 14th days following total-body X-irradiation of rats with a dose of 2.9 Gy. The total free amino acid content of blood serum increased and that of hepatic tissue decreased by 85% (on an average) as compared to the intact controls. Quantitative changes in the content of individual amino acids were analysed. Polyamine injected enterally for 7 days and parenterally for 3 days after irradiation a the elimination of the postirradiation changes in the amino acid balance

  4. Calculation of the Doppler broadening of the electron-positron annihilation radiation in defect-free bulk materials

    International Nuclear Information System (INIS)

    Ghosh, V. J.; Alatalo, M.; Asoka-Kumar, P.; Nielsen, B.; Lynn, K. G.; Kruseman, A. C.; Mijnarends, P. E.

    2000-01-01

    Results of a calculation of the Doppler broadening of the positron-electron annihilation radiation and positron lifetimes in a large number of elemental defect-free materials are presented. A simple scheme based on the method of superimposed atoms is used for these calculations. Calculated values of the Doppler broadening are compared with experimental data for a number of elemental materials, and qualitative agreement is obtained. These results provide a database which can be used for characterizing materials and identifying impurity-vacancy complexes. (c) 2000 The American Physical Society

  5. Molecular dynamics simulations and free energy calculations on the enzyme 4-hydroxyphenylpyruvate dioxygenase.

    Science.gov (United States)

    De Beer, Stephanie B A; Glättli, Alice; Hutzler, Johannes; Vermeulen, Nico P E; Oostenbrink, Chris

    2011-07-30

    4-Hydroxyphenylpyruvate dioxygenase is a relevant target in both pharmaceutical and agricultural research. We report on molecular dynamics simulations and free energy calculations on this enzyme, in complex with 12 inhibitors for which experimental affinities were determined. We applied the thermodynamic integration approach and the more efficient one-step perturbation. Even though simulations seem well converged and both methods show excellent agreement between them, the correlation with the experimental values remains poor. We investigate the effect of slight modifications on the charge distribution of these highly conjugated systems and find that accurate models can be obtained when using improved force field parameters. This study gives insight into the applicability of free energy methods and current limitations in force field parameterization. Copyright © 2011 Wiley Periodicals, Inc.

  6. Comparing model-based and model-free analysis methods for QUASAR arterial spin labeling perfusion quantification.

    Science.gov (United States)

    Chappell, Michael A; Woolrich, Mark W; Petersen, Esben T; Golay, Xavier; Payne, Stephen J

    2013-05-01

    Amongst the various implementations of arterial spin labeling MRI methods for quantifying cerebral perfusion, the QUASAR method is unique. By using a combination of labeling with and without flow suppression gradients, the QUASAR method offers the separation of macrovascular and tissue signals. This permits local arterial input functions to be defined and "model-free" analysis, using numerical deconvolution, to be used. However, it remains unclear whether arterial spin labeling data are best treated using model-free or model-based analysis. This work provides a critical comparison of these two approaches for QUASAR arterial spin labeling in the healthy brain. An existing two-component (arterial and tissue) model was extended to the mixed flow suppression scheme of QUASAR to provide an optimal model-based analysis. The model-based analysis was extended to incorporate dispersion of the labeled bolus, generally regarded as the major source of discrepancy between the two analysis approaches. Model-free and model-based analyses were compared for perfusion quantification including absolute measurements, uncertainty estimation, and spatial variation in cerebral blood flow estimates. Major sources of discrepancies between model-free and model-based analysis were attributed to the effects of dispersion and the degree to which the two methods can separate macrovascular and tissue signal. Copyright © 2012 Wiley Periodicals, Inc.

  7. Implementation of a model of atmospheric dispersion and dose calculation in the release of radioactive effluents in the Nuclear Centre

    International Nuclear Information System (INIS)

    Cruz L, C. A.

    2015-01-01

    In the present thesis, the software DERA (Dispersion of Radioactive Effluents into the Atmosphere) was developed in order to calculate the equivalent dose, external and internal, associated with the release of radioactive effluents into the atmosphere from a nuclear facility. The software describes such emissions in normal operation, and not considering the exceptional situations such as accidents. Several tools were integrated for describing the dispersion of radioactive effluents using site meteorological information (average speed and wind direction and the stability profile). Starting with the calculation of the concentration of the effluent as a function of position, DERA estimates equivalent doses using a set of EPA s and ICRP s coefficients. The software contains a module that integrates a database with these coefficients for a set of 825 different radioisotopes and uses the Gaussian method to calculate the effluents dispersion. This work analyzes how adequate is the Gaussian model to describe emissions type -puff-. Chapter 4 concludes, on the basis of a comparison of the recommended correlations of emissions type -puff-, that under certain conditions (in particular with intermittent emissions) it is possible to perform an adequate description using the Gaussian model. The dispersion coefficients (σ y and σ z ), that using the Gaussian model, were obtained from different correlations given in the literature. Also in Chapter 5 is presented the construction of a particular correlation using Lagrange polynomials, which takes information from the Pasquill-Gifford-Turner curves (PGT). This work also contains a state of the art about the coefficients that relate the concentration with the equivalent dose. This topic is discussed in Chapter 6, including a brief description of the biological-compartmental models developed by the ICRP. The software s development was performed using the programming language Python 2.7, for the Windows operating system (the XP

  8. SU-F-T-415: Differences in Lung Sparing in Deep Inspiration Breath-Hold and Free Breathing Breast Plans Calculated in Pinnacle and Monaco

    Energy Technology Data Exchange (ETDEWEB)

    Saenz, D; Stathakis, S [University of Texas Health Science Center San Antonio, San Antonio, TX (United States)

    2016-06-15

    Purpose: Deep inspiration breath-hold (DIBH) is used for left-sided breast radiotherapy to spare the heart and lung. The magnitude of sparing has been shown to be significant. Monte Carlo, furthermore, has the potential to calculate most accurately the dose in the heterogeneous lung medium at the interface with the lung wall. The lung dose was investigated in Monaco to determine the level of sparing relative to that calculated in Pinnacle{sup 3}. Methods: Five patients undergoing DIBH radiotherapy on an Elekta Versa HD linear accelerator in conjunction with the Catalyst C-RAD surface imaging system were planned using Phillips Pinnacle{sup 3}. Free breathing plans were also created to clinically assure a benefit. Both plans were re-calculated in Monaco to determine if there were any significant differences. The mean heart dose, mean left lung, and mean total lung dose were compared in addition to the V20 for left and both lungs. Dose was calculated as dose to medium as well as dose to water with a statistical precision of 0.7%. Results: Mean lung dose was significantly different (p < 0.003) between the two calculations for both DIBH (11.6% higher in Monaco) and free breathing (14.2% higher in Monaco). V20 was also higher in Monaco (p < 0.05) for DIBH (5.7% higher) and free breathing (4.9% higher). The mean heart dose was not significantly different between the dose calculations for either DIBH or free breathing. Results were no more than 0.1% different when calculated as dose to water. Conclusion: The use of Monte Carlo can provide insight on the lung dose for both free breathing and DIBH techniques for whole breast irradiation. While the sparing (dose reductions with DIBH as compared to free breathing) is equivalent for either planning system, the lung doses themselves are higher when calculated with Monaco.

  9. Relationship of blood lead levels and blood pressure in NHANES II: additional calculations

    International Nuclear Information System (INIS)

    Gartside, P.S.

    1988-01-01

    In performing research for associations and relationships among the data thus far published from the NHANES II survey, only the data for the 64 communities involved may be used. The simple omission of a few essential data makes impossible any valid analysis from the data for the 20,325 individual respondents. In this research for associations between blood lead levels and blood pressure in NHANES II, the method of forward stepwise regression was used. This avoids the problem of inflated error rates for blood lead, maximizes the number of data analyzed, and minimizes the number of independent variables entered into the regression model, thus avoiding the pitfalls that previous NHANES II research of blood lead and blood pressure has fallen into when using backward stepwise regression. The results of this research for white male adults, white female adults, and black adults were contradictory and lacked consistency and reliability. In addition, the overall average association between blood lead level and blood pressure was so minute that the only rational conclusion is that there is no evidence for this association to be found in the NHANES II data

  10. Plasma free hemoglobin and microcirculatory response to fresh or old blood transfusions in sepsis.

    Directory of Open Access Journals (Sweden)

    Elisa Damiani

    Full Text Available Free hemoglobin (fHb may induce vasoconstriction by scavenging nitric oxide. It may increase in older blood units due to storage lesions. This study evaluated whether old red blood cell transfusion increases plasma fHb in sepsis and how the microvascular response may be affected.This is a secondary analysis of a randomized study. Twenty adult septic patients received either fresh or old (15 days storage, respectively RBC transfusions. fHb was measured in RBC units and in the plasma before and 1 hour after transfusion. Simultaneously, the sublingual microcirculation was assessed with sidestream-dark field imaging. The perfused boundary region was calculated as an index of glycocalyx damage. Tissue oxygen saturation (StO2 and Hb index (THI were measured with near-infrared spectroscopy and a vascular occlusion test was performed.Similar fHb levels were found in the supernatant of fresh and old RBC units. Despite this, plasma fHb increased in the old RBC group after transfusion (from 0.125 [0.098-0.219] mg/mL to 0.238 [0.163-0.369] mg/mL, p = 0.006. The sublingual microcirculation was unaltered in both groups, while THI increased. The change in plasma fHb was inversely correlated with the changes in total vessel density (r = -0.57 [95% confidence interval -0.82, -0.16], p = 0.008, De Backer score (r = -0.63 [95% confidence interval -0.84, -0.25], p = 0.003 and THI (r = -0.72 [95% confidence interval -0.88, -0.39], p = 0.0003.Old RBC transfusion was associated with an increase in plasma fHb in septic patients. Increasing plasma fHb levels were associated with decreased microvascular density.ClinicalTrials.gov NCT01584999.

  11. Large scale free energy calculations for blind predictions of protein-ligand binding: the D3R Grand Challenge 2015.

    Science.gov (United States)

    Deng, Nanjie; Flynn, William F; Xia, Junchao; Vijayan, R S K; Zhang, Baofeng; He, Peng; Mentes, Ahmet; Gallicchio, Emilio; Levy, Ronald M

    2016-09-01

    We describe binding free energy calculations in the D3R Grand Challenge 2015 for blind prediction of the binding affinities of 180 ligands to Hsp90. The present D3R challenge was built around experimental datasets involving Heat shock protein (Hsp) 90, an ATP-dependent molecular chaperone which is an important anticancer drug target. The Hsp90 ATP binding site is known to be a challenging target for accurate calculations of ligand binding affinities because of the ligand-dependent conformational changes in the binding site, the presence of ordered waters and the broad chemical diversity of ligands that can bind at this site. Our primary focus here is to distinguish binders from nonbinders. Large scale absolute binding free energy calculations that cover over 3000 protein-ligand complexes were performed using the BEDAM method starting from docked structures generated by Glide docking. Although the ligand dataset in this study resembles an intermediate to late stage lead optimization project while the BEDAM method is mainly developed for early stage virtual screening of hit molecules, the BEDAM binding free energy scoring has resulted in a moderate enrichment of ligand screening against this challenging drug target. Results show that, using a statistical mechanics based free energy method like BEDAM starting from docked poses offers better enrichment than classical docking scoring functions and rescoring methods like Prime MM-GBSA for the Hsp90 data set in this blind challenge. Importantly, among the three methods tested here, only the mean value of the BEDAM binding free energy scores is able to separate the large group of binders from the small group of nonbinders with a gap of 2.4 kcal/mol. None of the three methods that we have tested provided accurate ranking of the affinities of the 147 active compounds. We discuss the possible sources of errors in the binding free energy calculations. The study suggests that BEDAM can be used strategically to discriminate

  12. Dispersion Management in a Harmonically Mode-Locked Fiber Soliton Laser

    National Research Council Canada - National Science Library

    Carruthers, Thomas F; Duling, III, Irl N; Horowitz, Moshe; Menyuk, Curtis R

    1999-01-01

    ... because of their low-noise, dropout-free operation. We have fabricated such a laser with a strongly dispersion-managed cavity and modeled its operation, and we have found that dispersion management significantly extends the power range...

  13. Performance of a glucose meter with a built-in automated bolus calculator versus manual bolus calculation in insulin-using subjects.

    Science.gov (United States)

    Sussman, Allen; Taylor, Elizabeth J; Patel, Mona; Ward, Jeanne; Alva, Shridhara; Lawrence, Andrew; Ng, Ronald

    2012-03-01

    Patients consider multiple parameters in adjusting prandial insulin doses for optimal glycemic control. Difficulties in calculations can lead to incorrect doses or induce patients to administer fixed doses, rely on empirical estimates, or skip boluses. A multicenter study was conducted with 205 diabetes subjects who were on multiple daily injections of rapid/ short-acting insulin. Using the formula provided, the subjects manually calculated two prandial insulin doses based on one high and one normal glucose test result, respectively. They also determined the two doses using the FreeStyle InsuLinx Blood Glucose Monitoring System, which has a built-in, automated bolus calculator. After dose determinations, the subjects completed opinion surveys. Of the 409 insulin doses manually calculated by the subjects, 256 (63%) were incorrect. Only 23 (6%) of the same 409 dose determinations were incorrect using the meter, and these errors were due to either confirmed or potential deviations from the study instructions by the subjects when determining dose with meter. In the survey, 83% of the subjects expressed more confidence in the meter-calculated doses than the manually calculated doses. Furthermore, 87% of the subjects preferred to use the meter than manual calculation to determine prandial insulin doses. Insulin-using patients made errors in more than half of the manually calculated insulin doses. Use of the automated bolus calculator in the FreeStyle InsuLinx meter minimized errors in dose determination. The patients also expressed confidence and preference for using the meter. This may increase adherence and help optimize the use of mealtime insulin. © 2012 Diabetes Technology Society.

  14. Comparison of QT dispersion between subclinical hypothyroid and euthyroid patients

    Directory of Open Access Journals (Sweden)

    Muharrem Kıskaç

    2010-06-01

    Full Text Available Objectives: The aim of this study was to investigate the relationship between subclinical hypothyroid and QTc dispersionindicating local heterogeneity in repolarization of myocardium, which is well known as independent cardiac risk factor for sudden death and ventricular arrhythmia.Materials and Methods: We compared QTc dispersion of subclinical hypothyroid patients, after treatment and healthy control group. We included a total of 50 patients with 41 women and 9 men in the study group. Electrocardiographywith 12 derivations, thyroid hormones, serum electrolytes and basic biochemical parameters were measured.The control group consisted of 25 healthy individuals.QT distances were calculated by using Bazet formula. The difference between the longest QTc and the shortest QTc distance was accepted as QTc dispersion (QTcd.Results: Comparison of subclinical hypothyroid patients, their euthyroidic period after treatment and healthy controlgroup, gave no significant differences in age, body weight, body mass index and free thyroxin values. However,significant difference was found in durations of QTd and QTcd between the subclinical hypothyroid, the control and the euthyroidic groups (p0.05.Conclusion: Our results suggested that subclinical hypothyroidpatients had longer QTc dispersion compared to euthyroidic period and healthy subjects. However there was no QTcd difference between the euthyroidic period and healthy control group.

  15. Thixotropic gel-like composition and sterile blood-collecting and separating device

    International Nuclear Information System (INIS)

    Semersky, F.E.

    1980-01-01

    A thixotropic gel-like composition comprising liquid polybutadiene and an inorganic inert filler dispersed therein is adapted for use as a sealing barrier between separated phases of differing densities of a fluid in which said composition has at rest a density intermediate said differing densities, said gel-like composition being substantially resistant to sterilizing radiation. There is also disclosed a pre-packaged blood collecting and separating device which contains a mixture of liquid polybutadiene and an inorganic, inert filler, such as silica, as a thixotropic gel adapted at rest to form a sealing barrier between separated blood phases. The device and gel are subjected to sterilizing radiation to form a substantially sterile device, substantially free of backflow contamination without degradation of the physical properties of the gel. (author)

  16. Structure and osmotic pressure of ionic microgel dispersions

    Energy Technology Data Exchange (ETDEWEB)

    Hedrick, Mary M. [Department of Physics, North Dakota State University, Fargo, North Dakota 58108-6050 (United States); Department of Chemistry and Biochemistry, North Dakota State University, Fargo, North Dakota 58108-6050 (United States); Chung, Jun Kyung; Denton, Alan R., E-mail: alan.denton@ndsu.edu [Department of Physics, North Dakota State University, Fargo, North Dakota 58108-6050 (United States)

    2015-01-21

    We investigate structural and thermodynamic properties of aqueous dispersions of ionic microgels—soft colloidal gel particles that exhibit unusual phase behavior. Starting from a coarse-grained model of microgel macroions as charged spheres that are permeable to microions, we perform simulations and theoretical calculations using two complementary implementations of Poisson-Boltzmann (PB) theory. Within a one-component model, based on a linear-screening approximation for effective electrostatic pair interactions, we perform molecular dynamics simulations to compute macroion-macroion radial distribution functions, static structure factors, and macroion contributions to the osmotic pressure. For the same model, using a variational approximation for the free energy, we compute both macroion and microion contributions to the osmotic pressure. Within a spherical cell model, which neglects macroion correlations, we solve the nonlinear PB equation to compute microion distributions and osmotic pressures. By comparing the one-component and cell model implementations of PB theory, we demonstrate that the linear-screening approximation is valid for moderately charged microgels. By further comparing cell model predictions with simulation data for osmotic pressure, we chart the cell model’s limits in predicting osmotic pressures of salty dispersions.

  17. Structure and osmotic pressure of ionic microgel dispersions

    International Nuclear Information System (INIS)

    Hedrick, Mary M.; Chung, Jun Kyung; Denton, Alan R.

    2015-01-01

    We investigate structural and thermodynamic properties of aqueous dispersions of ionic microgels—soft colloidal gel particles that exhibit unusual phase behavior. Starting from a coarse-grained model of microgel macroions as charged spheres that are permeable to microions, we perform simulations and theoretical calculations using two complementary implementations of Poisson-Boltzmann (PB) theory. Within a one-component model, based on a linear-screening approximation for effective electrostatic pair interactions, we perform molecular dynamics simulations to compute macroion-macroion radial distribution functions, static structure factors, and macroion contributions to the osmotic pressure. For the same model, using a variational approximation for the free energy, we compute both macroion and microion contributions to the osmotic pressure. Within a spherical cell model, which neglects macroion correlations, we solve the nonlinear PB equation to compute microion distributions and osmotic pressures. By comparing the one-component and cell model implementations of PB theory, we demonstrate that the linear-screening approximation is valid for moderately charged microgels. By further comparing cell model predictions with simulation data for osmotic pressure, we chart the cell model’s limits in predicting osmotic pressures of salty dispersions

  18. Reduction of cerebral blood flow in subclinical hepatic encephalopathy and its correlation with plasma-free tryptophan

    International Nuclear Information System (INIS)

    Rodriguez, G.; Testa, R.; Celle, G.; Gris, A.; Marenco, S.; Nobili, F.; Novellone, G.; Rosadini, G.

    1987-01-01

    Cerebral blood flow (CBF), measured by the noninvasive xenon-133 inhalation method, EEG, and plasma levels of ammonia (NH 3 ) and free tryptophan were determined in 18 hospitalized cirrhotic patients affected with subclinical hepatic encephalopathy, as diagnosed by the Kurtz test. CBF results were significantly lower (p less than 0.001) in the patients' group as compared with a sex- and age-matched normal control population, although seven patients had values in the normal range. NH 3 was increased only in six, while free tryptophan was increased in all but two patients. A significant negative correlation (p = 0.02) between CBF and free tryptophan was found, even though it appears to be difficult to interpret. We suggest that CBF impairment in some cirrhotic patients with subclinical hepatic encephalopathy may be related to the systemic metabolic derangement caused by the liver disease; free tryptophan could have some implication in producing CBF reduction

  19. A statistical method to calculate blood contamination in the measurement of salivary hormones in healthy women.

    Science.gov (United States)

    Behr, Guilherme A; Patel, Jay P; Coote, Marg; Moreira, Jose C F; Gelain, Daniel P; Steiner, Meir; Frey, Benicio N

    2017-05-01

    Previous studies have reported that salivary concentrations of certain hormones correlate with their respective serum levels. However, most of these studies did not control for potential blood contamination in saliva. In the present study we developed a statistical method to test the amount of blood contamination that needs to be avoided in saliva samples for the following hormones: cortisol, estradiol, progesterone, testosterone and oxytocin. Saliva and serum samples were collected from 38 healthy, medication-free women (mean age=33.8±7.3yr.; range=19-45). Serum and salivary hormonal levels and the amount of transferrin in saliva samples were determined using enzyme immunoassays. Salivary transferrin levels did not correlate with salivary cortisol or estradiol (up to 3mg/dl), but they were positively correlated with salivary testosterone, progesterone and oxytocin (phormones in order to determine the level of blood contamination that might affect specific hormonal salivary concentrations. Copyright © 2016 The Canadian Society of Clinical Chemists. Published by Elsevier Inc. All rights reserved.

  20. Chemical exchange effects during refocusing pulses in constant-time CPMG relaxation dispersion experiments

    International Nuclear Information System (INIS)

    Myint, Wazo; Ishima, Rieko

    2009-01-01

    In the analysis of the constant-time Carr-Purcell-Meiboom-Gill (CT-CPMG) relaxation dispersion experiment, chemical exchange parameters, such as rate of exchange and population of the exchanging species, are typically optimized using equations that predict experimental relaxation rates recorded as a function of effective field strength. In this process, the effect of chemical exchange during the CPMG pulses is typically assumed to be the same as during the free-precession. This approximation may introduce systematic errors into the analysis of data because the number of CPMG pulses is incremented during the constant-time relaxation period, and the total pulse duration therefore varies as a function of the effective field strength. In order to estimate the size of such errors, we simulate the time-dependence of magnetization during the entire constant time period, explicitly taking into account the effect of the CPMG pulses on the spin relaxation rate. We show that in general the difference in the relaxation dispersion profile calculated using a practical pulse width from that calculated using an extremely short pulse width is small, but under certain circumstances can exceed 1 s -1 . The difference increases significantly when CPMG pulses are miscalibrated

  1. A Label Free Disposable Device for Rapid Isolation of Rare Tumor Cells from Blood by Ultrasounds

    Directory of Open Access Journals (Sweden)

    Itziar González

    2018-03-01

    Full Text Available The use of blood samples as liquid biopsy is a label-free method for cancer diagnosis that offers benefits over traditional invasive biopsy techniques. Cell sorting by acoustic waves offers a means to separate rare cells from blood samples based on their physical properties in a label-free, contactless and biocompatible manner. Herein, we describe a flow-through separation approach that provides an efficient separation of tumor cells (TCs from white blood cells (WBCs in a microfluidic device, “THINUS-Chip” (Thin-Ultrasonic-Separator-Chip, actuated by ultrasounds. We introduce for the first time the concept of plate acoustic waves (PAW applied to acoustophoresis as a new strategy. It lies in the geometrical chip design: different to other microseparators based on either bulk acoustic waves (BAW or surface waves (SAW, SSAW and tSAW, it allows the use of polymeric materials without restrictions in the frequency of work. We demonstrate its ability to perform high-throughput isolation of TCs from WBCs, allowing a recovery rate of 84% ± 8% of TCs with a purity higher than 80% and combined viability of 85% at a flow rate of 80 μL/min (4.8 mL/h. The THINUS-Chip performs cell fractionation with low-cost manufacturing processes, opening the door to possible easy printing fabrication.

  2. Mars Exploration Rovers Landing Dispersion Analysis

    Science.gov (United States)

    Knocke, Philip C.; Wawrzyniak, Geoffrey G.; Kennedy, Brian M.; Desai, Prasun N.; Parker, TImothy J.; Golombek, Matthew P.; Duxbury, Thomas C.; Kass, David M.

    2004-01-01

    Landing dispersion estimates for the Mars Exploration Rover missions were key elements in the site targeting process and in the evaluation of landing risk. This paper addresses the process and results of the landing dispersion analyses performed for both Spirit and Opportunity. The several contributors to landing dispersions (navigation and atmospheric uncertainties, spacecraft modeling, winds, and margins) are discussed, as are the analysis tools used. JPL's MarsLS program, a MATLAB-based landing dispersion visualization and statistical analysis tool, was used to calculate the probability of landing within hazardous areas. By convolving this with the probability of landing within flight system limits (in-spec landing) for each hazard area, a single overall measure of landing risk was calculated for each landing ellipse. In-spec probability contours were also generated, allowing a more synoptic view of site risks, illustrating the sensitivity to changes in landing location, and quantifying the possible consequences of anomalies such as incomplete maneuvers. Data and products required to support these analyses are described, including the landing footprints calculated by NASA Langley's POST program and JPL's AEPL program, cartographically registered base maps and hazard maps, and flight system estimates of in-spec landing probabilities for each hazard terrain type. Various factors encountered during operations, including evolving navigation estimates and changing atmospheric models, are discussed and final landing points are compared with approach estimates.

  3. The influence of protein free calf blood extract eye gel on dry eye after pterygium surgery

    Directory of Open Access Journals (Sweden)

    Cai-Ni Ji

    2013-07-01

    Full Text Available AIM: To investigate the influence of protein free calf blood extract eye gel on dry eye after pterygium surgery. METHODS: Thirty six patients(40 eyeswith primary nasal pterygium were enrolled in this study, which were divided into study group and control group randomly, with 20 eyes in each group. All patients received pterygium excision and limbal stem cell autograft surgery and tobramicin dexamethasone eye drops after surgery. Patients of the study group received protein free calf blood extract eye gel while those of the control group received 0.1% sodium hyaluronate eye drops furthermore. Ocular surface disease index(OSDIquestionnaire, tear film break-up time(BUTand Schirmer's Ⅰ test Ⅰ(SⅠtwere carried before and 3 months after surgery to evaluate the dry eye degree of the patients. RESULTS: There was no statistical difference between the age, gender and size of the pterygium of the study and control groups preoperatively. There was no statistical difference between the OSDI(2.33±1.02 vs 2.32±0.93, BUT(8.80±2.48 vs 8.35±2.28seconds and SⅠt(4.30±2.30 vs 4.40±2.44of the two groups preoperatively. There was statistical difference between the OSDI(1.45±0.47 vs 1.81±0.60, BUT(11.20±2.07 vs 9.50±2.40seconds and SⅠt(8.35±3.13 vs 6.35±2.18of the two groups 3 months postoperatively, which was also different from that of the preoperative data correspondingly. CONCLUSION: Protein free calf blood extract eye gel could reduce the dry eye after pterygium surgery.

  4. Proinflammatory effect in whole blood by free soluble bacterial components released from planktonic and biofilm cells

    Directory of Open Access Journals (Sweden)

    Thay Bernard

    2008-11-01

    Full Text Available Abstract Background Aggregatibacter actinomycetemcomitans is an oral bacterium associated with aggressive forms of periodontitis. Increasing evidence points to a link between periodontitis and cardiovascular diseases, however, the underlying mechanisms are poorly understood. This study investigated the pathogenic potential of free-soluble surface material, released from live planktonic and biofilm A. actinomycetemcomitans cells. Results By employing an ex vivo insert model (filter pore size 20 nm we demonstrated that the A. actinomycetemcomitans strain D7S and its derivatives, in both planktonic and in biofilm life-form, released free-soluble surface material independent of outer membrane vesicles. This material clearly enhanced the production of several proinflammatory cytokines (IL-1β, TNF-α, IL-6, IL-8, MIP-1β in human whole blood, as evidenced by using a cytokine antibody array and dissociation-enhanced-lanthanide-fluorescent-immunoassay. In agreement with this, quantitative real-time PCR indicated a concomitant increase in transcription of each of these cytokine genes. Experiments in which the LPS activity was blocked with polymyxin B showed that the stimulatory effect was only partly LPS-dependent, suggesting the involvement of additional free-soluble factors. Consistent with this, MALDI-TOF-MS and immunoblotting revealed release of GroEL-like protein in free-soluble form. Conversely, the immunomodulatory toxins, cytolethal distending toxin and leukotoxin, and peptidoglycan-associated lipoprotein, appeared to be less important, as evidenced by studying strain D7S cdt/ltx double, and pal single mutants. In addition to A. actinomycetemcomitans a non-oral species, Escherichia coli strain IHE3034, tested in the same ex vivo model also released free-soluble surface material with proinflammatory activity. Conclusion A. actinomycetemcomitans, grown in biofilm and planktonic form, releases free-soluble surface material independent of outer

  5. Proinflammatory effect in whole blood by free soluble bacterial components released from planktonic and biofilm cells.

    Science.gov (United States)

    Oscarsson, Jan; Karched, Maribasappa; Thay, Bernard; Chen, Casey; Asikainen, Sirkka

    2008-11-27

    Aggregatibacter actinomycetemcomitans is an oral bacterium associated with aggressive forms of periodontitis. Increasing evidence points to a link between periodontitis and cardiovascular diseases, however, the underlying mechanisms are poorly understood. This study investigated the pathogenic potential of free-soluble surface material, released from live planktonic and biofilm A. actinomycetemcomitans cells. By employing an ex vivo insert model (filter pore size 20 nm) we demonstrated that the A. actinomycetemcomitans strain D7S and its derivatives, in both planktonic and in biofilm life-form, released free-soluble surface material independent of outer membrane vesicles. This material clearly enhanced the production of several proinflammatory cytokines (IL-1 beta, TNF-alpha, IL-6, IL-8, MIP-1 beta) in human whole blood, as evidenced by using a cytokine antibody array and dissociation-enhanced-lanthanide-fluorescent-immunoassay. In agreement with this, quantitative real-time PCR indicated a concomitant increase in transcription of each of these cytokine genes. Experiments in which the LPS activity was blocked with polymyxin B showed that the stimulatory effect was only partly LPS-dependent, suggesting the involvement of additional free-soluble factors. Consistent with this, MALDI-TOF-MS and immunoblotting revealed release of GroEL-like protein in free-soluble form. Conversely, the immunomodulatory toxins, cytolethal distending toxin and leukotoxin, and peptidoglycan-associated lipoprotein, appeared to be less important, as evidenced by studying strain D7S cdt/ltx double, and pal single mutants. In addition to A. actinomycetemcomitans a non-oral species, Escherichia coli strain IHE3034, tested in the same ex vivo model also released free-soluble surface material with proinflammatory activity. A. actinomycetemcomitans, grown in biofilm and planktonic form, releases free-soluble surface material independent of outer membrane vesicles, which induces proinflammatory

  6. Eco-friendly one-pot synthesis of highly dispersible functionalized graphene nanosheets with free amino groups

    International Nuclear Information System (INIS)

    Liu Zhiting; Duan Xuezhi; Qian Gang; Zhou Xinggui; Yuan Weikang

    2013-01-01

    An eco-friendly, facile and scalable hydrothermal approach, in which the reduction and functionalization of graphite oxide (GO) are completed in one pot, is proposed for the synthesis of monolayer 3-aminopropyltriethoxysilane (APTES)-functionalized graphenes (A-FGs). Atomic force microscopy, transmission electron microscopy and x-ray diffraction analyses indicate that the as-synthesized A-FGs consist of only one or a few layered graphenes, while x-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy and thermogravimetric analysis reveal that APTES is bonded to graphene by the dehydration reaction between the Si–OH (produced by APTES hydration) and the –OH on the GO surface. As a result, free amino groups are left on the A-FGs. Moreover, A-FGs are highly dispersible in dimethylsulfoxide, APTES and ethylene glycol, and their solubilities are up to 0.89, 4.03 and 0.90 mg ml −1 , respectively. (paper)

  7. mc1r Pathway regulation of zebrafish melanosome dispersion

    DEFF Research Database (Denmark)

    Richardson, Jennifer; Lundegaard, Pia Rengtved; Reynolds, Natalie L

    2008-01-01

    Zebrafish rapidly alter their pigmentation in response to environmental changes. For black melanocytes, this change is due to aggregation or dispersion of melanin in the cell. Dispersion and aggregation are controlled by intracellular cyclic adenosine monophosphate (cAMP) levels, which increase...... in mammals, and melanosome dispersal in cold-blood vertebrates, the pathway components are highly conserved. However, it has only been assumed that mc1r mediates melanosome dispersal in fish. Here, using morpholino oligonucleotides designed to knockdown mc1r expression, we find that mc1r morphants are unable...... to disperse melanosomes when grown in dark conditions. We also use chemical modifiers of the cAMP pathway, and find an unexpected response to the specific phosphodiesterase 4 (PDE4) inhibitor, rolipram, in melanosome dispersal. When treated with the drug, melanosomes fail to fully disperse in dark conditions...

  8. Fish oil-supplementation from 9 to 12 months of age affects infant attention in a free-play test and is related to change in blood pressure

    DEFF Research Database (Denmark)

    Harbild, Helle Liliegren; Harsløf, Laurine Bente Schram; Christensen, J. H.

    2013-01-01

    This intervention examined whether fish-oil-supplementation in late infancy modifies free-play test scores and if this is related to blood pressure (BP) and mean RR interval.......This intervention examined whether fish-oil-supplementation in late infancy modifies free-play test scores and if this is related to blood pressure (BP) and mean RR interval....

  9. A sero-epidemiological survey of blood parasites in cattle in the north-eastern Free State, South Africa

    Directory of Open Access Journals (Sweden)

    M.S. Mtshali

    2004-11-01

    Full Text Available A survey to determine the incidence of parasites in cattle (n = 386 was conducted in the north eastern Free State between August 1999 and July 2000. Giemsa-stained blood smears were negative for blood parasites. A total of 94 % of the cattle were sero-positive for Babesia bigemina by indirect fluorescent antibody test while 87 % were sero-positive for Anaplasma by enzyme-linked immunosorbent assay. The observation of negative blood smears but high incidence of positive serological results for Anaplasma and Babesia for the same group of cattle indicates that this area is endemic for these diseases but with a stable disease situation. All the animals were sero-negative for B. bovis and this is probably because the tick vector (Boophilus microplus which transmits the disease is not present in the Free State Province. Two tick species belonging to the family Ixodidae were found on cattle, namely Boophilus decoloratus and Rhipicephalus evertsi evertsi. In the present study significant differences in seasonal burdens of B. decoloratus occurred, with the highest infestations recorded from February to June. The presence of R. evertsi evertsi throughout the year without any or with small fluctuations in winter months was observed, with a peak from February to May

  10. Renal blood flow using arterial spin labelling MRI and calculated filtration fraction in healthy adult kidney donors Pre-nephrectomy and post-nephrectomy.

    Science.gov (United States)

    Cutajar, Marica; Hilton, Rachel; Olsburgh, Jonathon; Marks, Stephen D; Thomas, David L; Banks, Tina; Clark, Christopher A; Gordon, Isky

    2015-08-01

    Renal plasma flow (RPF) (derived from renal blood flow, RBF) and glomerular filtration rate (GFR) allow the determination of the filtration fraction (FF), which may have a role as a non-invasive renal biomarker. This is a hypothesis-generating pilot study assessing the effect of nephrectomy on renal function in healthy kidney donors. Eight living kidney donors underwent arterial spin labelling (ASL) magnetic resonance imaging (MRI) and GFR measurement prior to and 1 year after nephrectomy. Chromium-51 labelled ethylenediamine tetraacetic acid ((51)Cr-EDTA) with multi-blood sampling was undertaken and GFR calculated. The RBF and GFR obtained were used to calculate FF. All donors showed an increase in single kidney GFR of 24 - 75 %, and all but two showed an increase in FF (-7 to +52 %) after nephrectomy. The increase in RBF, and hence RPF, post-nephrectomy was not as great as the increase in GFR in seven out of eight donors. As with any pilot study, the small number of donors and their relatively narrow age range are potential limiting factors. The ability to measure RBF, and hence RPF, non-invasively, coupled with GFR measurement, allows calculation of FF, a biomarker that might provide a sensitive indicator of loss of renal reserve in potential donors. • Non-invasive MRI measured renal blood flow and calculated renal plasma flow. • Effect of nephrectomy on blood flow and filtration in donors is presented. • Calculated filtration fraction may be a useful new kidney biomarker.

  11. Dispersion of radioactive materials in air and water

    International Nuclear Information System (INIS)

    Tolksdorf, P.; Meurin, G.

    1976-01-01

    A review of current analytical methods for treating the dispersion of radioactive material in air and water is given. It is shown that suitable calculational models, based on experiments, exist for the dispersion in air. By contrast, the analysis of the dispersion of radioactive material in water still depends on the evaluation of experiments with site-specific models. (orig.) [de

  12. An efficient quasi-3D particle tracking-based approach for transport through fractures with application to dynamic dispersion calculation.

    Science.gov (United States)

    Wang, Lichun; Cardenas, M Bayani

    2015-08-01

    The quantitative study of transport through fractured media has continued for many decades, but has often been constrained by observational and computational challenges. Here, we developed an efficient quasi-3D random walk particle tracking (RWPT) algorithm to simulate solute transport through natural fractures based on a 2D flow field generated from the modified local cubic law (MLCL). As a reference, we also modeled the actual breakthrough curves (BTCs) through direct simulations with the 3D advection-diffusion equation (ADE) and Navier-Stokes equations. The RWPT algorithm along with the MLCL accurately reproduced the actual BTCs calculated with the 3D ADE. The BTCs exhibited non-Fickian behavior, including early arrival and long tails. Using the spatial information of particle trajectories, we further analyzed the dynamic dispersion process through moment analysis. From this, asymptotic time scales were determined for solute dispersion to distinguish non-Fickian from Fickian regimes. This analysis illustrates the advantage and benefit of using an efficient combination of flow modeling and RWPT. Copyright © 2015 Elsevier B.V. All rights reserved.

  13. Optimization of the culturing conditions of human umbilical cord blood-derived endothelial colony-forming cells under xeno-free conditions applying a transcriptomic approach

    NARCIS (Netherlands)

    Zeisberger, Steffen M.; Zoller, Stefan; Riegel, Mariluce; Chen, Shuhua; Krenning, Guido; Harmsen, Martin C.; Sachinidis, Agapios; Zisch, Andreas H.

    Establishment of fetal bovine serum (FBS)-free cell culture conditions is essential for transplantation therapies. Blood-derived endothelial colony-forming cells (ECFCs) are potential candidates for regenerative medicine applications. ECFCs were isolated from term umbilical cord blood units and

  14. Assessing the stability of free-energy perturbation calculations by performing variations in the method

    Science.gov (United States)

    Manzoni, Francesco; Ryde, Ulf

    2018-03-01

    We have calculated relative binding affinities for eight tetrafluorophenyl-triazole-thiogalactoside inhibitors of galectin-3 with the alchemical free-energy perturbation approach. We obtain a mean absolute deviation from experimental estimates of only 2-3 kJ/mol and a correlation coefficient (R 2) of 0.5-0.8 for seven relative affinities spanning a range of up to 11 kJ/mol. We also studied the effect of using different methods to calculate the charges of the inhibitor and different sizes of the perturbed group (the atoms that are described by soft-core potentials and are allowed to have differing coordinates). However, the various approaches gave rather similar results and it is not possible to point out one approach as consistently and significantly better than the others. Instead, we suggest that such small and reasonable variations in the computational method can be used to check how stable the calculated results are and to obtain a more accurate estimate of the uncertainty than if performing only one calculation with a single computational setup.

  15. Meteorological Uncertainty of atmospheric Dispersion model results (MUD)

    DEFF Research Database (Denmark)

    Havskov Sørensen, Jens; Amstrup, Bjarne; Feddersen, Henrik

    The MUD project addresses assessment of uncertainties of atmospheric dispersion model predictions, as well as optimum presentation to decision makers. Previously, it has not been possible to estimate such uncertainties quantitatively, but merely to calculate the 'most likely' dispersion scenario....

  16. Dispersion factors - tables and diagrams for the Karlsruhe site

    International Nuclear Information System (INIS)

    Papadopoulos, D.; Baer, M.; Honcu, S.

    1984-02-01

    Dispersion experiments were performed at the Nuclear Research Center for the Karlsruhe site. The evaluation of these experiments allowed to determine the parameters of lateral or vertical atmospheric dispersions. This report is a compilation of tables and diagrams showing the dispersion factors calculated with the help of the dispersion parameters. These dispersion factors are valid for the Karlsruhe site. They have been normalized to 1 m/s wind speed and to 1 g/s (or 1 Bq/s) source strength. (orig.) [de

  17. Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines

    Directory of Open Access Journals (Sweden)

    Andreas Gansäuer

    2013-08-01

    Full Text Available The intramolecular radical addition to aniline derivatives was investigated by DFT calculations. The computational methods were benchmarked by comparing the calculated values of the rate constant for the 5-exo cyclization of the hexenyl radical with the experimental values. The dispersion-corrected PW6B95-D3 functional provided very good results with deviations for the free activation barrier compared to the experimental values of only about 0.5 kcal mol−1 and was therefore employed in further calculations. Corrections for intramolecular London dispersion and solvation effects in the quantum chemical treatment are essential to obtain consistent and accurate theoretical data. For the investigated radical addition reaction it turned out that the polarity of the molecules is important and that a combination of electrophilic radicals with preferably nucleophilic arenes results in the highest rate constants. This is opposite to the Minisci reaction where the radical acts as nucleophile and the arene as electrophile. The substitution at the N-atom of the aniline is crucial. Methyl substitution leads to slower addition than phenyl substitution. Carbamates as substituents are suitable only when the radical center is not too electrophilic. No correlations between free reaction barriers and energies (ΔG‡ and ΔGR are found. Addition reactions leading to indanes or dihydrobenzofurans are too slow to be useful synthetically.

  18. Neutronic, thermal-hydraulics and accident analysis calculations for an irradiation device to be used in the qualification process of dispersion fuels in the IEA-R1 research reactor

    Energy Technology Data Exchange (ETDEWEB)

    Domingos, Douglas Borges; Silva, Antonio Teixeira e; Umbehaun, Pedro Ernesto; Silva, Jose Eduardo Rosa da; Conti, Thadeu das Neves; Yamaguchi, Mitsuo [Instituto de Pesquisas Energeticas e Nucleares (IPEN-CNEN/SP), Sao Paulo, SP (Brazil)], e-mail: douglasborgesdomingos@yahoo.com.br

    2009-07-01

    Neutronic, thermal-hydraulics and accident analysis calculations were developed to estimate the safety of an irradiation device placed in the IEA-R1 reactor core. The irradiation device will be used to receive miniplates of U{sub 3}O{sub 8}-Al e U{sub 3}Si{sub 2}-Al dispersion fuels, LEU type (19.9% of {sup 235}U), with uranium densities of, respectively, 3.0 gU/cm{sup 3} and 4.8gU/cm{sup 3}. The fuel miniplates will be irradiated to nominal {sup 235}U burnup levels of 50% and 80%, in order to qualify the above high-density dispersion fuels to be used in the Brazilian Multipurpose Reactor, now in the conception phase. For the neutronic calculation, the computer code CITATION was utilized. The computer code FLOW was used to calculate the coolant flow rate in the irradiation device, allowing the determination of the fuel miniplate temperatures with the computer model MTRCR-IEA-R1. A postulated Loss of Coolant Accident (LOCA) was analyzed with the computer codes LOSS and TEMPLOCA, allowing the calculation of the fuel miniplate temperatures after the reactor pool draining. The calculations showed that the irradiation of the fuel miniplates will happen without any adverse consequence in the IEA-R1 reactor. (author)

  19. Balanced steady state free precession for arterial spin labeling MRI: Initial experience for blood flow mapping in human brain, retina, and kidney.

    Science.gov (United States)

    Park, Sung-Hong; Wang, Danny J J; Duong, Timothy Q

    2013-09-01

    We implemented pseudo-continuous ASL (pCASL) with 2D and 3D balanced steady state free precession (bSSFP) readout for mapping blood flow in the human brain, retina, and kidney, free of distortion and signal dropout, which are typically observed in the most commonly used echo-planar imaging acquisition. High resolution functional brain imaging in the human visual cortex was feasible with 3D bSSFP pCASL. Blood flow of the human retina could be imaged with pCASL and bSSFP in conjunction with a phase cycling approach to suppress the banding artifacts associated with bSSFP. Furthermore, bSSFP based pCASL enabled us to map renal blood flow within a single breath hold. Control and test-retest experiments suggested that the measured blood flow values in retina and kidney were reliable. Because there is no specific imaging tool for mapping human retina blood flow and the standard contrast agent technique for mapping renal blood flow can cause problems for patients with kidney dysfunction, bSSFP based pCASL may provide a useful tool for the diagnosis of retinal and renal diseases and can complement existing imaging techniques. Copyright © 2013 Elsevier Inc. All rights reserved.

  20. Phonon dispersion relations for caesium thiocyanate

    International Nuclear Information System (INIS)

    Irving, M.A.; Smith, T.F.; Elcombe, M.M.

    1984-01-01

    Room temperature phonon dispersion relations for frequencies below 2 THz have been measured, along the three orthorhombic axes and selected diagonal directions by neutron inelastic scattering, for caesium thiocyanate. These curves, which represent 13 acoustic modes and 11 optic modes of vibration, do not agree with the dispersion behaviour calculated from the rigid-ion model developed by Ti and Ra to describe their Raman scattering observations

  1. Microstructure and mechanical properties of Sn-9Zn-xAl2O3 nanoparticles (x=0–1) lead-free solder alloy: First-principles calculation and experimental research

    International Nuclear Information System (INIS)

    Xing, Wen-qing; Yu, Xin-ye; Li, Heng; Ma, Le; Zuo, Wei; Dong, Peng; Wang, Wen-xian; Ding, Min

    2016-01-01

    This paper studies microstructure and mechanical properties of Sn-9Zn-x Al 2 O 3 nanoparticles (x=0–1) lead-free solder alloy. The interface structure, interface energy and electronic properties of Al 2 O 3 /Sn9Zn interface are investigated by first-principle calculation. On the experimental part, in comparison with the plain Sn-9Zn solder, the Al 2 O 3 nanoparticles incorporated into the solder matrix can inhibit the growth of coarse dendrite Sn-Zn eutectic structure and refine grains of the composite solders during the solidification process of the alloys. Moreover, the microhardness and average tensile strength of the solders with addition of Al 2 O 3 nanoparticles increased with the increasing weight percentages of Al 2 O 3 nanoparticles. These improved mechanical properties can be attributed to the microstructure developments and the dispersed Al 2 O 3 nanoparticles.

  2. A free software for the calculation of T2* values for iron overload assessment.

    Science.gov (United States)

    Fernandes, Juliano Lara; Fioravante, Luciana Andrea Barozi; Verissimo, Monica P; Loggetto, Sandra R

    2017-06-01

    Background Iron overload assessment with magnetic resonance imaging (MRI) using T2* has become a key diagnostic method in the management of many diseases. Quantitative analysis of the MRI images with a cost-effective tool has been a limitation to increased use of the method. Purpose To provide a free software solution for this purpose comparing the results with a commercial solution. Material and Methods The free tool was developed as a standalone program to be directly downloaded and ran in a common personal computer platform without the need of a dedicated workstation. Liver and cardiac T2* values were calculated using both tools and the values obtained compared between them in a group of 56 patients with suspected iron overload using Bland-Altman plots and concordance correlation coefficients (CCC). Results In the heart, the mean T2* differences between the two methods was 0.46 ms (95% confidence interval [CI], -0.037 -0.965) and in the liver 0.49 ms (95% CI, 0.257-0.722). The CCC for both the heart and the liver were significantly high (0.98 [95% CI, 0.966-0.988] with a Pearson ρ of 0.9811 and 0.991 [95% CI, 0.986-0.994] with a Pearson ρ of 0.996, respectively. No significant differences were observed when analyzing only patients with abnormal concentrations of iron in both organs compared to the whole cohort. Conclusion The proposed free software tool is accurate for calculation of T2* values of the liver and heart and might be a solution for centers that cannot use paid commercial solutions.

  3. Association Between ACE Gene Polymorphism and QT Dispersion in Patients with Acute Myocardial Infarction.

    Science.gov (United States)

    Karahan, Zulkuf; Ugurlu, Murat; Ucaman, Berzal; Veysel Ulug, Ali; Kaya, Ilyas; Cevik, Kemal; Sahin Adiyaman, Mehmet; Oztürk, Onder; Iyem, Hikmet; Ozdemir, Ferit

    2016-01-01

    Angiotensin converting enzyme (ACE) gene polymorphism is associated with high renin-angiotensin system causing myocardial fibrosis and ventricular repolarization abnormality. Based on these findings, this study was designed to determine the association between ACE gene insertion/deletion (I/D) polymorphism and QT dispersion after acute myocardial infarction (MI). The study included 108 patients with acute MI. Blood samples were obtained from all the patients for genomic DNA analysis. ECGs were recorded at baseline and at the end of a 6-month follow up. The OT dispersion was manually calculated. The mean age of the patients was 57.5 ±9.9 years (ranging from 36 to 70). The patients with DD genotype showed longer QT dispersion than patients with II or DI genotype at the baseline, while at the end of the six-month follow up the patients with DI genotype showed longer QT dispersion than patients with DD or II genotypes. However, the magnitude of the QT dispersion prolongation was higher in patients carrying the ACE D allele than patients who were not carrying it, at baseline and at the end of six-month follow up (52.5 ±2.6 msn vs. 47.5±2.1 msn at baseline, 57±3.2 msn vs. 53±2.6 msn in months, P: 0.428 and P: 0.613, respectively). Carriers of the D allele of ACE gene I/D polymorphism may be associated with QT dispersion prolongation in patients with MI.An interaction of QT dispersion and ACE gene polymorphism may be associated with an elevation of serum type I-C terminal pro-collagen concentration, possibly leading to myocardial fibrosis, and increased action potential duration.

  4. Calculations of the main free path on neutron emission cross-section for spallation reaction of target and fuel nuclei

    International Nuclear Information System (INIS)

    Tel, E.; Kisoglu, H. F.; Topaksu, A. K.; Aydin, A.; Kaplan, A.

    2007-01-01

    There are several new technological application fields of fast neutrons such as accelerator-driven incineration/ transmutation of the long-lived radioactive nuclear wastes (in particular transuranium nuclides) to short-lived or stable isotopes by secondary spallation neutrons produced by high-intensity, intermediate-energy, charged-particle beams, prolonged planetary space missions, shielding for particle accelerators. Especially, accelerator driven subcritical systems (ADS) can be used for fission energy production and /or nuclear waste transmutation as well as in the intermediate-energy accelerator driven neutron sources, ions and neutrons with energies beyond 20 MeV, the upper limit of exiting data files that produced for fusion and fission applications. In these systems, the neutron scattering cross sections and emission differential data are very important for reactor neutronics calculations. The transition rate calculation involves the introduction of the parameter of mean free path determines the mean free path of the nucleon in the nuclear matter. This parameter allows an increase in mean free path, with simulation of effect, which is not considered in the calculations, such as conservation of parity and angular momentum in intra nuclear transitions. In this study, we have investigated the multiple preequilibrium matrix element constant from internal transition for Uranium, Thorium, (n,xn) neutron emission spectra. The neutron-emission spectra produced by (n,xn) reactions on nuclei of some target (for spallation) have been calculated. In the calculations, we have used the geometry dependent hybrid model and the cascade exciton model including the effects of the preequilibrium. The pre-equilibrium direct effects have been examined by using full exciton model. All calculated results have been compared with the experimental data. The obtained results have been discussed and compared with the available experimental data and found agreement with each other

  5. Dispersion correction through movement of the closed orbit

    International Nuclear Information System (INIS)

    Parzen, G.

    1980-01-01

    The closed orbit correction system can be used to correct the vertical dispersion by displacing the orbit at the quadrupoles and sextupoles. The accuracy of the results have been verified by comparison with exact calculations. Results for correcting the horizontal dispersion are also given

  6. Self-sufficiency, free trade and safety.

    Science.gov (United States)

    Rautonen, Jukka

    2010-01-01

    The relationship between free trade, self-sufficiency and safety of blood and blood components has been a perennial discussion topic in the blood service community. Traditionally, national self-sufficiency has been perceived as the ultimate goal that would also maximize safety. However, very few countries are, or can be, truly self-sufficient when self-sufficiency is understood correctly to encompass the whole value chain from the blood donor to the finished product. This is most striking when plasma derived medicines are considered. Free trade of blood products, or competition, as such can have a negative or positive effect on blood safety. Further, free trade of equipment and reagents and several plasma medicines is actually necessary to meet the domestic demand for blood and blood derivatives in most countries. Opposing free trade due to dogmatic reasons is not in the best interest of any country and will be especially harmful for the developing world. Competition between blood services in the USA has been present for decades. The more than threefold differences in blood product prices between European blood services indicate that competition is long overdue in Europe, too. This competition should be welcomed but carefully and proactively regulated to avoid putting safe and secure blood supply at risk. Copyright 2009 The International Association for Biologicals. Published by Elsevier Ltd. All rights reserved.

  7. An algorithm for calculating unsteady flow with free surface; Ein Verfahren zur Berechnung instationaerer Stroemungen mit freier Oberflaeche

    Energy Technology Data Exchange (ETDEWEB)

    Janetzky, B.

    2001-07-01

    A numerical model for the transient, free surface flow is implemented in a Finite-Element program for the unsteady calculation of incompressible flow with free surface. The program is used to calculate the flow in different components of a hydraulic turbine, the Pelton turbine. The movement of the fluid with free surface is described mathematically by introducing a partial differential equation for the volume fraction. This equation is simply a transport equation for f, i.e. the volume fraction is advected with the flow in time. The equations is solved numerically. (orig.) [German] Es wird ein Verfahren zur Modellierung von veraenderlichen, freien Oberflaechen vorgestellt und in einem Finite-Elemente-Programm zur numerischen Berechnung von instationaeren, inkompressiblen Stroemungen implementiert. Die veraenderliche, freie Oberflaeche wird mit einem Volume-Of-Fluid Ansatz erfasst. Zur Approximierung der freien Oberflaeche werden stueckweise konstante oder gestufte Verlaeufe im Element angesetzt. Es werden die Eigenschaften des Verfahrens an ausgewaehlten Beispielen mit freier Oberflaeche untersucht. Das erweiterte Programm wird auf instationaere Stroemungen mit freier Oberflaeche in einer hydraulischen Maschine, der Peltonturbine, angewandt. (orig.)

  8. High-power, high-frequency, annular-beam free-electron maser

    International Nuclear Information System (INIS)

    Fazio, M.V.; Carlsten, B.E.; Earley, L.M.; Fortgang, C.M.; Haynes, W.B.; Haddock, P.C.

    1998-01-01

    The authors have developed a 15--17 GHz free electron maser (FEM) capable of producing high power pulses with a phase stability appropriate for linear collider applications. The electron beam source is a 1 micros, 800 kV, 5 kA, 6-cm-dia annular electron beam machine called BANSHEE. The beam interacts with the TM 02 mode Raman FEM amplifier in a corrugated cylindrical waveguide where the beam runs close to the interaction device walls to reduce the power density in the fields. They studied the phase stability by analyzing the dispersion relation for an axial FEL, in which the rf field was transversely wiggled and the electron trajectories were purely longitudinal. Detailed particle-in-cell simulations demonstrated the transverse wiggling of the rf mode and the axial FEL interaction and explicit calculations of the growing root of the dispersion relation are included to verify the phase stability

  9. Anomalous dispersion enhanced Cerenkov phase-matching

    Energy Technology Data Exchange (ETDEWEB)

    Kowalczyk, T.C.; Singer, K.D. [Case Western Reserve Univ., Cleveland, OH (United States). Dept. of Physics; Cahill, P.A. [Sandia National Labs., Albuquerque, NM (United States)

    1993-11-01

    The authors report on a scheme for phase-matching second harmonic generation in polymer waveguides based on the use of anomalous dispersion to optimize Cerenkov phase matching. They have used the theoretical results of Hashizume et al. and Onda and Ito to design an optimum structure for phase-matched conversion. They have found that the use of anomalous dispersion in the design results in a 100-fold enhancement in the calculated conversion efficiency. This technique also overcomes the limitation of anomalous dispersion phase-matching which results from absorption at the second harmonic. Experiments are in progress to demonstrate these results.

  10. Monte Carlo calculations of the free-molecule drag on chains of uniform spheres

    International Nuclear Information System (INIS)

    Dahneke, B.; Chan, P.

    1980-01-01

    Monte Carlo calculations of the free-molecule drag on straight chains of uniform spheres are presented. The drag on a long chain is expressed in terms of the drag on a basic chain unit (two hemispheres touching at their poles) multiplied by the number of spheres in the chain. Since there is no interaction between the basic chain units, it is argued that the results also apply as a good approximation to the drag on kinked and branched chains covering a broad range of geometries. Experimental data are cited which support this claim

  11. Improved calculation of the third virial coefficient of a free anyon gas

    International Nuclear Information System (INIS)

    Law, J.; Khare, A.; Bhaduri, R.K.; Suzuki, A.

    1994-01-01

    For three anyons confined in a harmonic oscillator, only the class of states that interpolates nonlinearly with the statistical parameter contributes to the third virial coefficient of a free anyon gas. Rather than evaluating the full three-body partition function as was done in an earlier publication [J. Law, A. Suzuki, and R. Bhaduri, Phys. Rev. A 46, 4693 (1992)], here only the nonlinear contribution is calculated, thus avoiding delicate cancellations between the irrelevant linear part and the two-body partition function. Our numerical results are consistent with the simple analytical form suggested recently by Myrheim and Olaussen [Phys. Lett. B 299, 267 (1993)

  12. Time domain numerical calculations of the short electron bunch wakefields in resistive structures

    Energy Technology Data Exchange (ETDEWEB)

    Tsakanian, Andranik

    2010-10-15

    The acceleration of electron bunches with very small longitudinal and transverse phase space volume is one of the most actual challenges for the future International Linear Collider and high brightness X-Ray Free Electron Lasers. The exact knowledge on the wake fields generated by the ultra-short electron bunches during its interaction with surrounding structures is a very important issue to prevent the beam quality degradation and to optimize the facility performance. The high accuracy time domain numerical calculations play the decisive role in correct evaluation of the wake fields in advanced accelerators. The thesis is devoted to the development of a new longitudinally dispersion-free 3D hybrid numerical scheme in time domain for wake field calculation of ultra short bunches in structures with walls of finite conductivity. The basic approaches used in the thesis to solve the problem are the following. For materials with high but finite conductivity the model of the plane wave reflection from a conducting half-space is used. It is shown that in the conductive half-space the field components perpendicular to the interface can be neglected. The electric tangential component on the surface contributes to the tangential magnetic field in the lossless area just before the boundary layer. For high conducting media, the task is reduced to 1D electromagnetic problem in metal and the so-called 1D conducting line model can be applied instead of a full 3D space description. Further, a TE/TM (''transverse electric - transverse magnetic'') splitting implicit numerical scheme along with 1D conducting line model is applied to develop a new longitudinally dispersion-free hybrid numerical scheme in the time domain. The stability of the new hybrid numerical scheme in vacuum, conductor and bound cell is studied. The convergence of the new scheme is analyzed by comparison with the well-known analytical solutions. The wakefield calculations for a number of

  13. Dispersion relations in three-particle systems

    International Nuclear Information System (INIS)

    Grach, I.L.; Harodetskij, I.M.; Shmatikov, M.Zh.

    1979-01-01

    Positions of all dynamical singularities of the triangular nonrelativistic diagram are calculated including the form factors. The jumps of the amplitude are written in an analitical form. The dispersion method predictions for bound states in the three-particle system are compared with the results of the Amado exactly solvable model. It is shown that the one-channel N/D method is equivalent to the pole approximation in the Amado model, and that the three-particle s channel unitarity should be taken into account calculating (in the dispersion method) the ground and excited states of the three-particle system. The relation of the three-particle unitary contribution to the Thomas theorem and Efimov effect is briefly discussed

  14. Centrifugation-free washing: A novel approach for removing immunoglobulin A from stored red blood cells.

    Science.gov (United States)

    Vörös, Eszter; Piety, Nathaniel Z; Strachan, Briony C; Lu, Madeleine; Shevkoplyas, Sergey S

    2018-08-01

    Washed red blood cells (RBCs) are indicated for immunoglobulin A (IgA) deficient recipients. Centrifugation-based cell processors commonly used by hospital blood banks cannot consistently reduce IgA below the recommended levels, hence double washing is frequently required. Here, we describe a prototype of a simple, portable, disposable system capable of washing stored RBCs without centrifugation, while reducing IgA below 0.05 mg/dL in a single run. Samples from RBC units (n = 8, leukoreduced, 4-6 weeks storage duration) were diluted with normal saline to a hematocrit of 10%, and then washed using either the prototype washing system, or via conventional centrifugation. The efficiency of the two washing methods was quantified and compared by measuring several key in vitro quality metrics. The prototype of the washing system was able to process stored RBCs at a rate of 300 mL/hour, producing a suspension of washed RBCs with 43 ± 3% hematocrit and 86 ± 7% cell recovery. Overall, the two washing methods performed similarly for most measured parameters, lowering the concentration of free hemoglobin by >4-fold and total free protein by >10-fold. Importantly, the new washing system reduced the IgA level to 0.02 ± 0.01 mg/mL, a concentration 5-fold lower than that produced by conventional centrifugation. This proof-of-concept study showed that centrifugation may be unnecessary for washing stored RBCs. A simple, disposable, centrifugation-free washing system could be particularly useful in smaller medical facilities and resource limited settings that may lack access to centrifugation-based cell processors. © 2017 Wiley Periodicals, Inc.

  15. Structural stability and decomposition of Mg(BH4)2 isomorphs - an ab initio free energy study

    DEFF Research Database (Denmark)

    Voss, Johannes; Hummelshøj, Jens Strabo; Lodziana, Z.

    2009-01-01

    We present the first comprehensive comparison between free energies, based on a phonon dispersion calculation within density functional theory, of theoretically predicted structures and the experimentally proposed a (P6(1)) and beta (Fddd) phases of the promising hydrogen storage material Mg(BH4...... of the unstable modes, we have obtained a new F222 structure, which has a lower energy than all previously experimentally and theoretically proposed phases of Mg( BH4) 2 and is free of imaginary eigenmodes. A new meta-stable high-density I4(1)/amd structure is also derived from the I (4) over bar m2 phase...

  16. Molecular Simulation of the Phase Diagram of Methane Hydrate: Free Energy Calculations, Direct Coexistence Method, and Hyperparallel Tempering.

    Science.gov (United States)

    Jin, Dongliang; Coasne, Benoit

    2017-10-24

    Different molecular simulation strategies are used to assess the stability of methane hydrate under various temperature and pressure conditions. First, using two water molecular models, free energy calculations consisting of the Einstein molecule approach in combination with semigrand Monte Carlo simulations are used to determine the pressure-temperature phase diagram of methane hydrate. With these calculations, we also estimate the chemical potentials of water and methane and methane occupancy at coexistence. Second, we also consider two other advanced molecular simulation techniques that allow probing the phase diagram of methane hydrate: the direct coexistence method in the Grand Canonical ensemble and the hyperparallel tempering Monte Carlo method. These two direct techniques are found to provide stability conditions that are consistent with the pressure-temperature phase diagram obtained using rigorous free energy calculations. The phase diagram obtained in this work, which is found to be consistent with previous simulation studies, is close to its experimental counterpart provided the TIP4P/Ice model is used to describe the water molecule.

  17. Dispersion relation for hadronic light-by-light scattering: two-pion contributions

    Energy Technology Data Exchange (ETDEWEB)

    Colangelo, Gilberto [Albert Einstein Center for Fundamental Physics, Institute for Theoretical Physics, University of Bern, Sidlerstrasse 5, 3012 Bern (Switzerland); Hoferichter, Martin [Institute for Nuclear Theory, University of Washington, Seattle, WA 98195-1550 (United States); Kavli Institute for Theoretical Physics, University of California,Santa Barbara, CA 93106 (United States); Procura, Massimiliano [Theoretical Physics Department, CERN, Geneva (Switzerland); Stoffer, Peter [Helmholtz-Institut für Strahlen- und Kernphysik (Theory)and Bethe Center for Theoretical Physics, University of Bonn, 53115 Bonn (Germany); Department of Physics, University of California at San Diego, La Jolla, CA 92093 (United States)

    2017-04-27

    In this third paper of a series dedicated to a dispersive treatment of the hadronic light-by-light (HLbL) tensor, we derive a partial-wave formulation for two-pion intermediate states in the HLbL contribution to the anomalous magnetic moment of the muon (g−2){sub μ}, including a detailed discussion of the unitarity relation for arbitrary partial waves. We show that obtaining a final expression free from unphysical helicity partial waves is a subtle issue, which we thoroughly clarify. As a by-product, we obtain a set of sum rules that could be used to constrain future calculations of γ{sup ∗}γ{sup ∗}→ππ. We validate the formalism extensively using the pion-box contribution, defined by two-pion intermediate states with a pion-pole left-hand cut, and demonstrate how the full known result is reproduced when resumming the partial waves. Using dispersive fits to high-statistics data for the pion vector form factor, we provide an evaluation of the full pion box, a{sub μ}{sup π-box}=−15.9(2)×10{sup −11}. As an application of the partial-wave formalism, we present a first calculation of ππ-rescattering effects in HLbL scattering, with γ{sup ∗}γ{sup ∗}→ππ helicity partial waves constructed dispersively using ππ phase shifts derived from the inverse-amplitude method. In this way, the isospin-0 part of our calculation can be interpreted as the contribution of the f{sub 0}(500) to HLbL scattering in (g−2){sub μ}. We argue that the contribution due to charged-pion rescattering implements corrections related to the corresponding pion polarizability and show that these are moderate. Our final result for the sum of pion-box contribution and its S-wave rescattering corrections reads a{sub μ}{sup π-box}+a{sub μ,J=0}{sup ππ,π-pole} {sup LHC}=−24(1)×10{sup −11}.

  18. Free-free Gaunt factors: comparison of various models

    International Nuclear Information System (INIS)

    Collins, L.A.; Merts, A.L.

    1986-01-01

    We develop the general theory of free-free absorption processes in terms of basic quantum mechanical principles. We perform calculations of the free-free Gaunt factor for several models of the electron-atom (ion) interaction in a variety of systems including rare gases, alkali, and aluminum. In addition, we investigate plasma-screening effects in such models as the Yukawa potential. Our calculations compare well with those of other authors, and our comparative study of various models allows a more thorough understanding of their range of validity. 38 refs., 2 figs., 14 tabs

  19. Spatial dispersion in atom-surface quantum friction

    International Nuclear Information System (INIS)

    Reiche, D.; Dalvit, D. A. R.; Busch, K.; Intravaia, F.

    2017-01-01

    We investigate the influence of spatial dispersion on atom-surface quantum friction. We show that for atom-surface separations shorter than the carrier's mean free path within the material, the frictional force can be several orders of magnitude larger than that predicted by local optics. In addition, when taking into account spatial dispersion effects, we show that the commonly used local thermal equilibrium approximation underestimates by approximately 95% the drag force, obtained by employing the recently reported nonequilibrium fluctuation-dissipation relation for quantum friction. Unlike the treatment based on local optics, spatial dispersion in conjunction with corrections to local thermal equilibrium change not only the magnitude but also the distance scaling of quantum friction.

  20. Leukocyte Reference Intervals for Free-Ranging Hummingbirds in Northern California.

    Science.gov (United States)

    Safra, Noa; Christopher, Mary M; Ernest, Holly B; Bandivadekar, Ruta; Tell, Lisa A

    2018-04-04

      Hummingbirds are specialized nectarivores and important ecological pollinators that are the focus of conservation efforts as well as scientific investigations of metabolism and flight dynamics. Despite their importance, basic information is lacking about hummingbird blood cells. We aimed to establish reference intervals for total and differential leukocyte counts from healthy free-ranging hummingbirds in northern California. Hummingbirds were captured in five counties in spring and summer of 2012. A drop of blood was used to prepare smears for total white blood cell estimate and 200-cell differential leukocyte counts. Reference Value Advisor was used for descriptive statistics and calculation of reference intervals. Blood smears from 42 Anna's Hummingbirds ( Calypte anna) and 33 Black-chinned Hummingbirds ( Archilochus alexandri) were included. The only significant differences in leukocyte counts were due to age, and juvenile hummingbirds had significantly higher lymphocyte counts than adult hummingbirds ( Phummingbirds.

  1. Tailoring of the free spectral range and geometrical cavity dispersion of a microsphere by a coating layer.

    Science.gov (United States)

    Ristić, Davor; Mazzola, Maurizio; Chiappini, Andrea; Rasoloniaina, Alphonse; Féron, Patrice; Ramponi, Roberta; Righini, Giancarlo C; Cibiel, Gilles; Ivanda, Mile; Ferrari, Maurizio

    2014-09-01

    The modal dispersion of a whispering gallery mode (WGM) resonator is a very important parameter for use in all nonlinear optics applications. In order to tailor the WGM modal dispersion of a microsphere, we have coated a silica microsphere with a high-refractive-index coating in order to study its effect on the WGM modal dispersion. We used Er(3+) ions as a probe for a modal dispersion assessment. We found that, by varying the coating thickness, the geometrical cavity dispersion can be used to shift overall modal dispersion in a very wide range in both the normal and anomalous dispersion regime.

  2. Transit time dispersion in pulmonary and systemic circulation: effects of cardiac output and solute diffusivity.

    Science.gov (United States)

    Weiss, Michael; Krejcie, Tom C; Avram, Michael J

    2006-08-01

    We present an in vivo method for analyzing the distribution kinetics of physiological markers into their respective distribution volumes utilizing information provided by the relative dispersion of transit times. Arterial concentration-time curves of markers of the vascular space [indocyanine green (ICG)], extracellular fluid (inulin), and total body water (antipyrine) measured in awake dogs under control conditions and during phenylephrine or isoproterenol infusion were analyzed by a recirculatory model to estimate the relative dispersions of transit times across the systemic and pulmonary circulation. The transit time dispersion in the systemic circulation was used to calculate the whole body distribution clearance, and an interpretation is given in terms of a lumped organ model of blood-tissue exchange. As predicted by theory, this relative dispersion increased linearly with cardiac output, with a slope that was inversely related to solute diffusivity. The relative dispersion of the flow-limited indicator antipyrine exceeded that of ICG (as a measure of intravascular mixing) only slightly and was consistent with a diffusional equilibration time in the extravascular space of approximately 10 min, except during phenylephrine infusion, which led to an anomalously high relative dispersion. A change in cardiac output did not alter the heterogeneity of capillary transit times of ICG. The results support the view that the relative dispersions of transit times in the systemic and pulmonary circulation estimated from solute disposition data in vivo are useful measures of whole body distribution kinetics of indicators and endogenous substances. This is the first model that explains the effect of flow and capillary permeability on whole body distribution of solutes without assuming well-mixed compartments.

  3. Relationships between in vitro lymphoproliferative responses and levels of contaminants in blood of free-ranging adult harbour seals (Phoca vitulina) from the North Sea

    International Nuclear Information System (INIS)

    Dupont, Aurélie; Siebert, Ursula; Covaci, Adrian; Weijs, Liesbeth; Eppe, Gauthier; Debier, Cathy; De Pauw-Gillet, Marie-Claire; Das, Krishna

    2013-01-01

    Highlights: •Blood samples were taken from adult harbour seals in good body condition. •Trace element and POP levels, as well as haematological parameters were determined. •Peripheral blood leucocytes were isolated from the same blood samples. •The in vitro lymphocyte stimulation indices were calculated. •No clear correlation between the lymphocyte stimulation indices and pollutants could be highlighted. -- Abstract: In vitro culture of peripheral blood leucocytes (PBLs) is currently used in toxicological studies of marine mammals. However, blood cells of wild individuals are exposed in vivo to environmental contaminants before being isolated and exposed to contaminants in vitro. The aim of this study was to highlight potential relationships between blood contaminant levels and in vitro peripheral blood lymphocyte proliferation in free-ranging adult harbour seals (Phoca vitulina) from the North Sea. Blood samples of 18 individuals were analyzed for trace elements (Fe, Zn, Se, Cu, Hg, Pb, Cd) and persistent organic contaminants and metabolites (ΣPCBs, ΣHO-PCBs, ΣPBDEs, 2-MeO-BDE68 and 6-MeO-BDE47, ΣDDXs, hexachlorobenzene, oxychlordane, trans-nonachlor, pentachlorophenol and tribromoanisole). The same samples were used to determine the haematology profiles, cell numbers and viability, as well as the in vitro ConA-induced lymphocyte proliferation expressed as a stimulation index (SI). Correlation tests (Bravais-Pearson) and Principal Component Analysis with multiple regression revealed no statistically significant relationship between the lymphocyte SI and the contaminants studied. However, the number of lymphocytes per millilitre of whole blood appeared to be negatively correlated to pentachlorophenol (r = −0.63, p = 0.005). In adult harbour seals, the interindividual variations of in vitro lymphocyte proliferation did not appear to be directly linked to pollutant levels present in the blood, and it is likely that other factors such as age, life

  4. Dispersion modeling by kinematic simulation: Cloud dispersion model

    International Nuclear Information System (INIS)

    Fung, J C H; Perkins, R J

    2008-01-01

    A new technique has been developed to compute mean and fluctuating concentrations in complex turbulent flows (tidal current near a coast and deep ocean). An initial distribution of material is discretized into any small clouds which are advected by a combination of the mean flow and large scale turbulence. The turbulence can be simulated either by kinematic simulation (KS) or direct numerical simulation. The clouds also diffuse relative to their centroids; the statistics for this are obtained from a separate calculation of the growth of individual clouds in small scale turbulence, generated by KS. The ensemble of discrete clouds is periodically re-discretized, to limit the size of the small clouds and prevent overlapping. The model is illustrated with simulations of dispersion in uniform flow, and the results are compared with analytic, steady state solutions. The aim of this study is to understand how pollutants disperses in a turbulent flow through a numerical simulation of fluid particle motion in a random flow field generated by Fourier modes. Although this homogeneous turbulent is rather a 'simple' flow, it represents a building block toward understanding pollutant dispersion in more complex flow. The results presented here are preliminary in nature, but we expect that similar qualitative results should be observed in a genuine turbulent flow.

  5. Magnon dispersion in thin magnetic films

    International Nuclear Information System (INIS)

    Balashov, T; Wulfhekel, W; Buczek, P; Sandratskii, L; Ernst, A

    2014-01-01

    Although the dispersion of magnons has been measured in many bulk materials, few studies deal with the changes in the dispersion when the material is in the form of a thin film, a system that is of interest for applications. Here we review inelastic tunneling spectroscopy studies of magnon dispersion in Mn/Cu 3 Au(1 0 0) and present new studies on Co and Ni thin films on Cu(1 0 0). The dispersion in Mn and Co films closely follows the dispersion of bulk samples with negligible dependence on thickness. The lifetime of magnons depends slightly on film thickness, and decreases considerably as the magnon energy increases. In Ni/Cu(1 0 0) films the thickness dependence of dispersion is much more pronounced. The measurements indicate a considerable mode softening for thinner films. Magnon lifetimes decrease dramatically near the edge of the Brillouin zone due to a close proximity of the Stoner continuum. The experimental study is supported by first-principles calculations. (paper)

  6. Magnon dispersion in thin magnetic films.

    Science.gov (United States)

    Balashov, T; Buczek, P; Sandratskii, L; Ernst, A; Wulfhekel, W

    2014-10-01

    Although the dispersion of magnons has been measured in many bulk materials, few studies deal with the changes in the dispersion when the material is in the form of a thin film, a system that is of interest for applications. Here we review inelastic tunneling spectroscopy studies of magnon dispersion in Mn/Cu3Au(1 0 0) and present new studies on Co and Ni thin films on Cu(1 0 0). The dispersion in Mn and Co films closely follows the dispersion of bulk samples with negligible dependence on thickness. The lifetime of magnons depends slightly on film thickness, and decreases considerably as the magnon energy increases. In Ni/Cu(1 0 0) films the thickness dependence of dispersion is much more pronounced. The measurements indicate a considerable mode softening for thinner films. Magnon lifetimes decrease dramatically near the edge of the Brillouin zone due to a close proximity of the Stoner continuum. The experimental study is supported by first-principles calculations.

  7. Hydrophobic Interactions Are a Key to MDM2 Inhibition by Polyphenols as Revealed by Molecular Dynamics Simulations and MM/PBSA Free Energy Calculations.

    Directory of Open Access Journals (Sweden)

    Sharad Verma

    Full Text Available p53, a tumor suppressor protein, has been proven to regulate the cell cycle, apoptosis, and DNA repair to prevent malignant transformation. MDM2 regulates activity of p53 and inhibits its binding to DNA. In the present study, we elucidated the MDM2 inhibition potential of polyphenols (Apigenin, Fisetin, Galangin and Luteolin by MD simulation and MM/PBSA free energy calculations. All polyphenols bind to hydrophobic groove of MDM2 and the binding was found to be stable throughout MD simulation. Luteolin showed the highest negative binding free energy value of -173.80 kJ/mol followed by Fisetin with value of -172.25 kJ/mol. It was found by free energy calculations, that hydrophobic interactions (vdW energy have major contribution in binding free energy.

  8. Distinguishing Binders from False Positives by Free Energy Calculations: Fragment Screening Against the Flap Site of HIV Protease

    Science.gov (United States)

    2015-01-01

    Molecular docking is a powerful tool used in drug discovery and structural biology for predicting the structures of ligand–receptor complexes. However, the accuracy of docking calculations can be limited by factors such as the neglect of protein reorganization in the scoring function; as a result, ligand screening can produce a high rate of false positive hits. Although absolute binding free energy methods still have difficulty in accurately rank-ordering binders, we believe that they can be fruitfully employed to distinguish binders from nonbinders and reduce the false positive rate. Here we study a set of ligands that dock favorably to a newly discovered, potentially allosteric site on the flap of HIV-1 protease. Fragment binding to this site stabilizes a closed form of protease, which could be exploited for the design of allosteric inhibitors. Twenty-three top-ranked protein–ligand complexes from AutoDock were subject to the free energy screening using two methods, the recently developed binding energy analysis method (BEDAM) and the standard double decoupling method (DDM). Free energy calculations correctly identified most of the false positives (≥83%) and recovered all the confirmed binders. The results show a gap averaging ≥3.7 kcal/mol, separating the binders and the false positives. We present a formula that decomposes the binding free energy into contributions from the receptor conformational macrostates, which provides insights into the roles of different binding modes. Our binding free energy component analysis further suggests that improving the treatment for the desolvation penalty associated with the unfulfilled polar groups could reduce the rate of false positive hits in docking. The current study demonstrates that the combination of docking with free energy methods can be very useful for more accurate ligand screening against valuable drug targets. PMID:25189630

  9. Nucleon form factors in dispersively improved chiral effective field theory. II. Electromagnetic form factors

    Science.gov (United States)

    Alarcón, J. M.; Weiss, C.

    2018-05-01

    We study the nucleon electromagnetic form factors (EM FFs) using a recently developed method combining chiral effective field theory (χ EFT ) and dispersion analysis. The spectral functions on the two-pion cut at t >4 Mπ2 are constructed using the elastic unitarity relation and an N /D representation. χ EFT is used to calculate the real functions J±1(t ) =f±1(t ) /Fπ(t ) (ratios of the complex π π →N N ¯ partial-wave amplitudes and the timelike pion FF), which are free of π π rescattering. Rescattering effects are included through the empirical timelike pion FF | Fπ(t) | 2 . The method allows us to compute the isovector EM spectral functions up to t ˜1 GeV2 with controlled accuracy (leading order, next-to-leading order, and partial next-to-next-to-leading order). With the spectral functions we calculate the isovector nucleon EM FFs and their derivatives at t =0 (EM radii, moments) using subtracted dispersion relations. We predict the values of higher FF derivatives, which are not affected by higher-order chiral corrections and are obtained almost parameter-free in our approach, and explain their collective behavior. We estimate the individual proton and neutron FFs by adding an empirical parametrization of the isoscalar sector. Excellent agreement with the present low-Q2 FF data is achieved up to ˜0.5 GeV2 for GE, and up to ˜0.2 GeV2 for GM. Our results can be used to guide the analysis of low-Q2 elastic scattering data and the extraction of the proton charge radius.

  10. Analysis of site-specific dispersion conditions

    International Nuclear Information System (INIS)

    Paesler-Sauer, J.

    1989-03-01

    This report presents an analysis of atmospheric dispersion conditions in the environs of nuclear power stations in the Federal Republic of Germany. The analysis is based on meteorological data measured on the power station sites (KFUe = nuclear reactor remote control records) and by neighbouring stations operated by the German Weather Service. The data are series of hourly mean values of wind and temperature gradient or stability class over the period of one or more years. The aim of the data analysis is to find types of dispersion conditions characterized by the flow field and stratification, and to assess the feasibility of calculating these quantities in the case of an emergency. Influences of terrain structures in the environs of the site are considered. The annual frequencies of types of dispersion situations are assessed, the capability to recognize the dispersion situation from meteorological data measured on the site and the applicability of dispersion models are discussed. (orig.) [de

  11. Comparison of the clinical information provided by the FreeStyle Navigator continuous interstitial glucose monitor versus traditional blood glucose readings.

    Science.gov (United States)

    McGarraugh, Geoffrey V; Clarke, William L; Kovatchev, Boris P

    2010-05-01

    The purpose of the analysis was to compare the clinical utility of data from traditional self-monitoring of blood glucose (SMBG) to that of continuous glucose monitoring (CGM). A clinical study of the clinical accuracy of the FreeStyle Navigator CGM System (Abbott Diabetes Care, Alameda, CA), which includes SMBG capabilities, was conducted by comparison to the YSI blood glucose analyzer (YSI Inc., Yellow Springs, OH) using 58 subjects with type 1 diabetes. The Continuous Glucose-Error Grid Analysis (CG-EGA) was used as the analytical tool. Using CG-EGA, the "clinically accurate," "benign errors," and "clinical errors" were 86.8%, 8.7%, and 4.5% for SMBG and 92.7%, 3.7%, and 3.6% for CGM, respectively. If blood glucose is viewed as a process in time, SMBG would provide accurate information about this process 86.8% of the time, whereas CGM would provide accurate information about this process 92.7% of the time (P glucose values than CGM, control of blood glucose involves a system in flux, and CGM provides more detailed insight into the dynamics of that system. In the normal and elevated glucose ranges, the additional information about the direction and rate of glucose change provided by the FreeStyle Navigator CGM System increases the ability to make correct clinical decisions when compared to episodic SMBG tests.

  12. Properties of aqueous dispersion of chitosan and chondroitin sulfate complex derived from aquatic organisms

    Directory of Open Access Journals (Sweden)

    Novikov V. Yu.

    2016-09-01

    Full Text Available Investigation of production of chondroitin sulfate, chitosan and polyelectrolyte complexes based on them received from the local marine raw materials is relevant from the point of view of developing a comprehensive waste-free technology for natural raw materials processing. The objects of study are chitosan derived from the shell of the Kamchatka crab Paralithodes camtschaticus and chondroitin sulfate derived from cartilage of salmon Salmon salar. To determine the surface tension of polyelectrolyte complex solutions and dispersions the Wilhelmy method has been used, the effective radius of particle dispersion has been calculated by light scattering, measurements of effective viscosity have been carried out under shear deformation. The conditions of formation, surface and rheological properties of the chitosan and chondroitin sulfate complex extracted from aquatic organisms in the Barents Sea have been studied. Obtaining conditions and molar ratios of these polyelectrolytes in which the aqueous dispersion of the complex remains stable for a long time have been established. It has been found that by addition of chondroitin sulfate solution to chitosan solution in molar ratios of 1 : 3; 1 : 6 the dispersion of the polyelectrolyte complex stable for 2 to 3 days has been formed. The polyelectrolyte complex dispersions behave as non-Newtonian pseudoplastic liquid. When the molar ratio of the mixed solution is 1 : 1 (regardless of the sequence of mixing suspension of the polyelectrolyte complex has been formed, then there is precipitation. Equilibrium surface tension of the aqueous dispersion of the polyelectrolyte complex is higher than that of solutions of chondroitin sulfate and chitosan. The effective radius of particles in the complex dispersion has been determined. The effective radius of the particles in the complex dispersion depends on the molar ratio of chondroitin sulfate : chitosan. A qualitative scheme of formation of polyelectrolyte

  13. Calculation of the Inelastic Scattering of Neutrons from Polyethylene and Water; Calcul de la diffusion inelastique des neutrons par le polyethylene et l'eau; Raschet neuprugogo rasseyaniya nejtronov poliehtilenom i vodoj; Calculo de la dispersion inelastica de neutrones por polietileno y agua

    Energy Technology Data Exchange (ETDEWEB)

    Goldman, D T; Federighi, F D [Knolls Atomic Power Laboratory, General Electric Company, Schenectady, NY (United States)

    1963-01-15

    quelques precautions lorsque l'on fait l'integration numerique par rapport aux angles et aux energies. Le modele de diffusion a ete etendu aux calculs de la diffusion des neutrons par le polyethylene C{sub n}H{sub 2n}. On note des niveaux analogues a 0,089 eV, 0,182 eV, 0,354 eV et 0,533 eV. Les auteurs ont calcule les sections efficaces diffe- rentielle et totale pour la diffusion et ils ont constate que la seconde est en bon accord avec l'experience a la temperature du laboratoire. Ils ont calcule des noyaux de diffusion pour un certain nombre de temperatures et, chaque fois qu'il etait possible de le faire, ils ont compare les resultats aux experiences. De plus, ils ont calcule les spectres de flux de neutrons et les longueuts de diffusion en se fondant sur les equations de la physique des reacteurs. En comparant ces resultats et les donnees experimentales, on constate que ces mesures integrales donnent au moins des indications generales sur les caracteristiques du systeme de diffusion et qu'il conviendrait de les analyser en tenant compte des resultats detailles relatifs aux sections efficaces different tielles. (author) [Spanish] Nelkin propuso un modelo para calcular la dispersion de neutrones termicos por sistemas quimicos. Con arreglo a este modelo, la dinamica real del sistema dispersante se consideraba compuesta por una serie de movimientos oscilatorios cada uno de los cuales podia describirse por un hamiltoniano que conmuta con los hamiltonianos de los otros movimientos oscilatorios. Ello permitiria; expresar la seccion eficaz diferencial de dispersion en forma cerrada. Los autores han utilizado este modelo para calcular la dispersion de neutrones por el agua. Debe procederse con cierto cuidado al efectuar la integracion numerica respecto del angulo y de la energia. El modelo sella utilizado tambien para calcular la dispersion de neutrones por polietileno (C{sub n}H{sub 2n}). A 0,089 eV, 0,182 eV, 0.354 eV y 0,533 eV, se observan niveles analogos en el

  14. Effect of 4-hydroxypyrazolo (3,4-d) pyrimidine (allopurinol) on postirradiation cerebral blood flow: implications of free radical involvement

    International Nuclear Information System (INIS)

    Cockerham, L.G.; Arroyo, C.M.; Hampton, J.D.

    1988-01-01

    In an attempt to elucidate mechanisms underlying the irradiation-induced decrease in regional cerebral blood flow (rCBF) in primates, hippocampal and hypothalamic blood flows of rhesus monkeys were measured by hydrogen clearance, before and after exposure to 100 Gy, whole body, gamma irradiation. Systemic blood pressures were monitored simultaneously. Compared to control animals, the irradiated monkeys exhibited an abrupt decline in systemic blood pressure to 35% of the preirradiation level within 10 min postirradiation, falling to 12% by 60 min. A decrease in hippocampal blood flow to 32% of the preirradiation level was noted at 10 min postirradiation, followed by a slight recovery to 43% at 30 min and a decline to 23% by 60 min. The hypothalamic blood flow of the same animals showed a steady decrease to 43% of the preirradiation levels by 60 min postirradiation. The postradiation systemic blood pressure of the allopurinol treated monkeys was not statistically different from the untreated, irradiated monkeys and was statistically different from the control monkeys. However, the treated, irradiated monkeys displayed rCBF values that were not significantly different from the nonirradiated controls. These findings suggest the involvement of free radicals in the postirradiation decrease in regional cerebral blood flow but not necessarily in the postirradiation hypotension seen in the primate

  15. The ground states of iron(III) porphines: Role of entropy–enthalpy compensation, Fermi correlation, dispersion, and zero-point energies

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta

    2011-01-01

    on calculations of five iron(III) porphines. Here, we compute the geometries of 80 different electronic configurations and the free energies of the most stable configurations with the functionals TPSSh, TPSS, and B3LYP. Zero-point energies and entropy favor high-spin by ~4kJ/mol and 0–10kJ/mol, respectively. When...... favors low-spin by 3–53kJ/mol (TPSSh) or 4–15kJ/mol (B3LYP) due to the attractive r−6 term and the shorter distances in low-spin. The very large and diverse corrections from TPSS and TPSSh seem less consistent with the similarity of the systems than when calculated from B3LYP. If the functional......-specific corrections are used, B3LYP and TPSSh are of equal accuracy, and TPSS is much worse, whereas if the physically reasonable B3LYP-computed dispersion effect is used for all functionals, TPSSh is accurate for all systems. B3LYP is significantly more accurate when dispersion is added, confirming previous results....

  16. High resolution electromagnetic methods and low frequency dispersion of rock conductivity

    OpenAIRE

    Svetov, B. S.; Ageev, V. V.

    1999-01-01

    The influence of frequency dispersion of conductivity (induced polarization) of rocks on the results of electromagnetic (EM) sounding was studied on the basis of calculation of electric field of vertical magnetic dipole above horizontally layered polarizable sections. Frequency dispersion was approximated by the Debye formula. Polarizable homogeneous halfspace, two, three and multilayered sections were analyzed in frequency and time domains. The calculations for different values of chargeabil...

  17. Interspecific nematode signals regulate dispersal behavior.

    Directory of Open Access Journals (Sweden)

    Fatma Kaplan

    Full Text Available Dispersal is an important nematode behavior. Upon crowding or food depletion, the free living bacteriovorus nematode Caenorhabditis elegans produces stress resistant dispersal larvae, called dauer, which are analogous to second stage juveniles (J2 of plant parasitic Meloidogyne spp. and infective juveniles (IJs of entomopathogenic nematodes (EPN, e.g., Steinernema feltiae. Regulation of dispersal behavior has not been thoroughly investigated for C. elegans or any other nematode species. Based on the fact that ascarosides regulate entry in dauer stage as well as multiple behaviors in C. elegans adults including mating, avoidance and aggregation, we hypothesized that ascarosides might also be involved in regulation of dispersal behavior in C. elegans and for other nematodes such as IJ of phylogenetically related EPNs.Liquid chromatography-mass spectrometry analysis of C. elegans dauer conditioned media, which shows strong dispersing activity, revealed four known ascarosides (ascr#2, ascr#3, ascr#8, icas#9. A synthetic blend of these ascarosides at physiologically relevant concentrations dispersed C. elegans dauer in the presence of food and also caused dispersion of IJs of S. feltiae and J2s of plant parasitic Meloidogyne spp. Assay guided fractionation revealed structural analogs as major active components of the S. feltiae (ascr#9 and C. elegans (ascr#2 dispersal blends. Further analysis revealed ascr#9 in all Steinernema spp. and Heterorhabditis spp. infected insect host cadavers.Ascaroside blends represent evolutionarily conserved, fundamentally important communication systems for nematodes from diverse habitats, and thus may provide sustainable means for control of parasitic nematodes.

  18. Coupled-oscillator theory of dispersion and Casimir-Polder interactions

    Energy Technology Data Exchange (ETDEWEB)

    Berman, P. R.; Ford, G. W. [Physics Department, University of Michigan, 450 Church Street, Ann Arbor, Michigan 48109-1040 (United States); Milonni, P. W. [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Department of Physics and Astronomy, University of Rochester, Rochester, New York 14627 (United States)

    2014-10-28

    We address the question of the applicability of the argument theorem (of complex variable theory) to the calculation of two distinct energies: (i) the first-order dispersion interaction energy of two separated oscillators, when one of the oscillators is excited initially and (ii) the Casimir-Polder interaction of a ground-state quantum oscillator near a perfectly conducting plane. We show that the argument theorem can be used to obtain the generally accepted equation for the first-order dispersion interaction energy, which is oscillatory and varies as the inverse power of the separation r of the oscillators for separations much greater than an optical wavelength. However, for such separations, the interaction energy cannot be transformed into an integral over the positive imaginary axis. If the argument theorem is used incorrectly to relate the interaction energy to an integral over the positive imaginary axis, the interaction energy is non-oscillatory and varies as r{sup −4}, a result found by several authors. Rather remarkably, this incorrect expression for the dispersion energy actually corresponds to the nonperturbative Casimir-Polder energy for a ground-state quantum oscillator near a perfectly conducting wall, as we show using the so-called “remarkable formula” for the free energy of an oscillator coupled to a heat bath [G. W. Ford, J. T. Lewis, and R. F. O’Connell, Phys. Rev. Lett. 55, 2273 (1985)]. A derivation of that formula from basic results of statistical mechanics and the independent oscillator model of a heat bath is presented.

  19. Coupled-oscillator theory of dispersion and Casimir-Polder interactions

    International Nuclear Information System (INIS)

    Berman, P. R.; Ford, G. W.; Milonni, P. W.

    2014-01-01

    We address the question of the applicability of the argument theorem (of complex variable theory) to the calculation of two distinct energies: (i) the first-order dispersion interaction energy of two separated oscillators, when one of the oscillators is excited initially and (ii) the Casimir-Polder interaction of a ground-state quantum oscillator near a perfectly conducting plane. We show that the argument theorem can be used to obtain the generally accepted equation for the first-order dispersion interaction energy, which is oscillatory and varies as the inverse power of the separation r of the oscillators for separations much greater than an optical wavelength. However, for such separations, the interaction energy cannot be transformed into an integral over the positive imaginary axis. If the argument theorem is used incorrectly to relate the interaction energy to an integral over the positive imaginary axis, the interaction energy is non-oscillatory and varies as r −4 , a result found by several authors. Rather remarkably, this incorrect expression for the dispersion energy actually corresponds to the nonperturbative Casimir-Polder energy for a ground-state quantum oscillator near a perfectly conducting wall, as we show using the so-called “remarkable formula” for the free energy of an oscillator coupled to a heat bath [G. W. Ford, J. T. Lewis, and R. F. O’Connell, Phys. Rev. Lett. 55, 2273 (1985)]. A derivation of that formula from basic results of statistical mechanics and the independent oscillator model of a heat bath is presented

  20. Extension and validation of ARTM (atmospheric radionuclide transportation model) for the application as dispersion calculation model in AVV (general administrative provision) and SBG (incident calculation bases); Erweiterung und Validierung von ARTM fuer den Einsatz als Ausbreitungsmodell in AVV und SBG

    Energy Technology Data Exchange (ETDEWEB)

    Martens, Reinhard; Bruecher, Wenzel; Richter, Cornelia; Sentuc, Florence; Sogalla, Martin; Thielen, Harald

    2012-02-15

    In the medium-term time scale the Gaussian plume model used so far for atmospheric dispersion calculations in the General Administrative Provision (AVV) relating to Section 47 of the Radiation Protection Ordinance (StrISchV) as well as in the Incident Calculation Bases (SGB) relating to Section 49 StrISchV is to be replaced by a Lagrangian particle model. Meanwhile the Atmospheric Radionuclide Transportation Model (ARTM) is available, which allows the simulation of the atmospheric dispersion of operational releases from nuclear installations. ARTM is based on the program package AUSTAL2000 which is designed for the simulation of atmospheric dispersion of nonradioactive operational releases from industrial plants and was adapted to the application of airborne radioactive releases. In the context of the research project 3608S05005 possibilities for an upgrade of ARTM were investigated and implemented as far as possible to the program system. The work program comprises the validation and evaluation of ARTM, the implementation of technical-scientific extensions of the model system and the continuation of experience exchange between developers and users. In particular, the suitability of the model approach for simulations of radiological consequences according to the German SBG and the representation of the influence of buildings typical for nuclear power stations have been validated and further evaluated. Moreover, post-processing modules for calculation of dose-relevant decay products and for dose calculations have been developed and implemented. In order to continue the experience feedback and exchange, a web page has been established and maintained. Questions by users and other feedback have been dealt with and a common workshop has been held. The continued development and validation of ARTM has strengthened the basis for applications of this model system in line with the German regulations AVV and SBG. Further activity in this field can contribute to maintain and

  1. Nanocapsular Dispersion of Cinnamaldehyde for Enhanced Inhibitory Activity against Aflatoxin Production by Aspergillus flavus

    Directory of Open Access Journals (Sweden)

    Hongbo Li

    2015-04-01

    Full Text Available Cinnamaldehyde (CA is marginally soluble in water, making it challenging to evenly disperse it in foods, and resulting in lowered anti-A. flavus efficacy. In the present study, nano-dispersed CA (nano-CA was prepared to increase its aqueous solubility. Free and nano-dispersed CA were compared in terms of their inhibitory activity against fungal growth and aflatoxin production of A. flavus both in Sabouraud Dextrose (SD culture and in peanut butter. Our results indicated that free CA inhibited the mycelia growth and aflatoxin production of A. flavus with a minimal inhibitory concentration (MIC value of 1.0 mM, but promoted the aflatoxin production at some concentrations lower than the MIC. Nano-CA had a lower MIC value of 0.8 mM against A. flavus, and also showed improved activity against aflatoxin production without the promotion at lower dose. The solidity of peanut butter had an adverse impact on the antifungal activity of free CA, whereas nano-dispersed CA showed more than 2-fold improved activity against the growth of A. flavus. Free CA still promoted AFB1 production at the concentration of 0.25 mM, whereas nano-CA showed more efficient inhibition of AFB1 production in the butter.

  2. Extragalactic dispersion measures of fast radio bursts

    International Nuclear Information System (INIS)

    Xu, Jun; Han, J. L.

    2015-01-01

    Fast radio bursts show large dispersion measures, much larger than the Galactic dispersion measure foreground. Therefore, they evidently have an extragalactic origin. We investigate possible contributions to the dispersion measure from host galaxies. We simulate the spatial distribution of fast radio bursts and calculate the dispersion measures along the sightlines from fast radio bursts to the edge of host galaxies by using the scaled NE2001 model for thermal electron density distributions. We find that contributions to the dispersion measure of fast radio bursts from the host galaxy follow a skew Gaussian distribution. The peak and the width at half maximum of the dispersion measure distribution increase with the inclination angle of a spiral galaxy, to large values when the inclination angle is over 70°. The largest dispersion measure produced by an edge-on spiral galaxy can reach a few thousand pc cm −3 , while the dispersion measures from dwarf galaxies and elliptical galaxies have a maximum of only a few tens of pc cm −3 . Notice, however, that additional dispersion measures of tens to hundreds of pc cm −3 can be produced by high density clumps in host galaxies. Simulations that include dispersion measure contributions from the Large Magellanic Cloud and the Andromeda Galaxy are shown as examples to demonstrate how to extract the dispersion measure from the intergalactic medium. (paper)

  3. Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities.

    Science.gov (United States)

    Dolenc, Jožica; Riniker, Sereina; Gaspari, Roberto; Daura, Xavier; van Gunsteren, Wilfred F

    2011-08-01

    Docking algorithms for computer-aided drug discovery and design often ignore or restrain the flexibility of the receptor, which may lead to a loss of accuracy of the relative free enthalpies of binding. In order to evaluate the contribution of receptor flexibility to relative binding free enthalpies, two host-guest systems have been examined: inclusion complexes of α-cyclodextrin (αCD) with 1-chlorobenzene (ClBn), 1-bromobenzene (BrBn) and toluene (MeBn), and complexes of DNA with the minor-groove binding ligands netropsin (Net) and distamycin (Dist). Molecular dynamics simulations and free energy calculations reveal that restraining of the flexibility of the receptor can have a significant influence on the estimated relative ligand-receptor binding affinities as well as on the predicted structures of the biomolecular complexes. The influence is particularly pronounced in the case of flexible receptors such as DNA, where a 50% contribution of DNA flexibility towards the relative ligand-DNA binding affinities is observed. The differences in the free enthalpy of binding do not arise only from the changes in ligand-DNA interactions but also from changes in ligand-solvent interactions as well as from the loss of DNA configurational entropy upon restraining.

  4. Effect of tubing length on the dispersion correction of an arterially sampled input function for kinetic modeling in PET.

    Science.gov (United States)

    O'Doherty, Jim; Chilcott, Anna; Dunn, Joel

    2015-11-01

    Arterial sampling with dispersion correction is routinely performed for kinetic analysis of PET studies. Because of the the advent of PET-MRI systems, non-MR safe instrumentation will be required to be kept outside the scan room, which requires the length of the tubing between the patient and detector to increase, thus worsening the effects of dispersion. We examined the effects of dispersion in idealized radioactive blood studies using various lengths of tubing (1.5, 3, and 4.5 m) and applied a well-known transmission-dispersion model to attempt to correct the resulting traces. A simulation study was also carried out to examine noise characteristics of the model. The model was applied to patient traces using a 1.5 m acquisition tubing and extended to its use at 3 m. Satisfactory dispersion correction of the blood traces was achieved in the 1.5 m line. Predictions on the basis of experimental measurements, numerical simulations and noise analysis of resulting traces show that corrections of blood data can also be achieved using the 3 m tubing. The effects of dispersion could not be corrected for the 4.5 m line by the selected transmission-dispersion model. On the basis of our setup, correction of dispersion in arterial sampling tubing up to 3 m by the transmission-dispersion model can be performed. The model could not dispersion correct data acquired using a 4.5 m arterial tubing.

  5. Synthesis, characterizations and antimicrobial activities of well dispersed ultra-long CdO nanowires

    Directory of Open Access Journals (Sweden)

    Sumeet Kumar

    2013-05-01

    Full Text Available We present a simple, efficient, low cost and template free method for preparation of well dispersed ultra-long (1 μm CdO nanowires. The CdO nanowires were characterized by x-ray diffraction (XRD, Transmission electron microscopy (TEM, UV-visible spectroscopy and Raman measurements. The direct and indirect band gaps were calculated to be 3.5 eV and 2.6 eV, respectively. In the Raman spectra only second order features were observed. The CdO nanowires were used to study antimicrobial activities against B.subtilis and E.coli microbes. It shows antimicrobial activity against B.subtilis and E.coli. However, the antimicrobial activities are better against B.subtilis than that of E.coli.

  6. Dispersal of spores following a persistent random walk.

    Science.gov (United States)

    Bicout, D J; Sache, I

    2003-03-01

    A model of a persistent random walk is used to describe the transport and deposition of the spore dispersal process. In this model, the spore particle flies along straight line trajectories, with constant speed v, which are interrupted by scattering, originating from interaction of spores with the field and wind variations, which randomly change its direction. To characterize the spore dispersal gradients, we have derived analytical expressions of the deposition probability epsilon (r|v) of airborne spores as a function of the distance r from the spore source in an infinite free space and in a disk of radius R with an absorbing edge that mimics an agricultural field surrounded with fields of nonhost plants and bare land. It is found in the free space that epsilon (r|v) approximately e(-alphar/l), with alpha a function of l(d)/l, where l and l(d) are the scattering and deposition mean free paths, respectively. In the disk, however, epsilon (r|v) is an infinite series of Bessel functions and, exhibits three regimes: absorbing (Rl(d)).

  7. On Orbit Immuno-Based, Label-Free, White Blood Cell Counting System with MicroElectroMechanical Sensor (MEMS) Technology (OILWBCS-MEMS), Phase II

    Data.gov (United States)

    National Aeronautics and Space Administration — Aurora Flight Sciences Corporation and partner, Draper Laboratory, propose to develop an on-orbit immuno-based label-free white blood cell counting system using MEMS...

  8. On Orbit Immuno-Based, Label-Free, White Blood Cell Counting System with MicroElectroMechanical Sensor (MEMS) Technology (OILWBCS-MEMS), Phase I

    Data.gov (United States)

    National Aeronautics and Space Administration — Aurora Flight Sciences Corporation and our partner, Draper Laboratory, propose to develop an on orbit immuno-based, label-free, white blood cell counting system for...

  9. Effect of rotation and magnetic field on free vibrations in a spherical non-homogeneous embedded in an elastic medium

    Science.gov (United States)

    Bayones, F. S.; Abd-Alla, A. M.

    2018-06-01

    The prime objective of the present paper is to analyze the effect of magnetic field and rotation on the free vibrations of an elastic hollow sphere. The one-dimensional equation of motion is solved in terms of radial displacement. The frequency equation is obtained when the boundaries are free and fixed boundary conditions. The determination is concerned with the eigenvalues of the natural frequency of the free vibrations in the case of harmonic vibrations. The natural frequencies and the mode shapes are calculated numericall and the effects of rotation and magnetic field are discussed. It was shown that the dispersion curves of waves were significantly influenced by the magnetic field and rotation of the elastic sphere.

  10. Influence of gamma ray irradiation and annealing temperature on the optical constants and spectral dispersion parameters of metal-free and zinc tetraphenylporphyrin thin films: A comparative study.

    Science.gov (United States)

    Zeyada, H M; Makhlouf, M M; El-Nahass, M M

    2015-09-05

    In this work, we report on the effect of γ-ray irradiation and annealing temperature on the optical properties of metal-free tetraphenylporphyrin, H2TPP, and zinc tetraphenylporphyrin, ZnTPP, thin films. Thin films of H2TPP and ZnTPP were successfully prepared by the thermal evaporation technique. The optical properties of H2TPP and ZnTPP films were investigated using spectrophotometric measurements of the transmittance and reflectance at normal incidence of light in the wavelength range from 200 to 2500 nm. The absorption spectra of H2TPP showed four absorption bands, namely the Q, B, N and M bands. The effect of inserting Zn atom into the cavity of porphyrin macrocycle in ZnTPP molecule distorted the Q and B bands, reduced the width of absorption region and influenced the optical constants and dispersion parameters. In all conditions, the type of electron transition is indirect allowed transition. Anomalous dispersion is observed in the absorption region but normal dispersion occurs in the transparent region of spectra. We adopted multi-oscillator model and the single oscillator model to interpret the anomalous and normal dispersion, respectively. We have found that the annealing temperature has mostly the opposite effect of γ-ray irradiation on absorption and dispersion characteristics of these films. Copyright © 2015 Elsevier B.V. All rights reserved.

  11. Optimized nonlinear inversion of surface-wave dispersion data

    International Nuclear Information System (INIS)

    Raykova, Reneta B.

    2014-01-01

    A new code for inversion of surface wave dispersion data is developed to obtain Earth’s crustal and upper mantle velocity structure. The author developed Optimized Non–Linear Inversion ( ONLI ) software, based on Monte-Carlo search. The values of S–wave velocity VS and thickness h for a number of horizontal homogeneous layers are parameterized. Velocity of P–wave VP and density ρ of relevant layers are calculated by empirical or theoretical relations. ONLI explores parameters space in two modes, selective and full search, and the main innovation of software is evaluation of tested models. Theoretical dispersion curves are calculated if tested model satisfied specific conditions only, reducing considerably the computation time. A number of tests explored impact of parameterization and proved the ability of ONLI approach to deal successfully with non–uniqueness of inversion problem. Key words: Earth’s structure, surface–wave dispersion, non–linear inversion, software

  12. Dispersion of aircraft exhaust in the late wake

    Energy Technology Data Exchange (ETDEWEB)

    Duerbeck, T; Gerz, T; Doernbrack, A [Deutsche Forschungsanstalt fuer Luft- und Raumfahrt e.V. (DLR), Oberpfaffenhofen (Germany). Inst. fuer Physik der Atmosphaere

    1998-12-31

    The dispersion of aircraft emissions is investigated at cruising levels, i.e. in the free, stably stratified atmosphere near the tropopause. The study is based on large-eddy simulations in a domain of size 4.3 x 1.1{sup 2} km{sup 3} where the combined effects of typical atmospheric stratification, shear and turbulence are considered. The effect of a breaking gravity wave on the dispersion of the exhaust is analyzed. The mixing processes during the late wake flow are evaluated, i.e. in the dispersion and diffusion regimes when the organized flow by the wing tip vortices has ceased and the atmospheric motions gradually dominate the events. (R.P.) 7 refs.

  13. Dispersion of aircraft exhaust in the late wake

    Energy Technology Data Exchange (ETDEWEB)

    Duerbeck, T.; Gerz, T.; Doernbrack, A. [Deutsche Forschungsanstalt fuer Luft- und Raumfahrt e.V. (DLR), Oberpfaffenhofen (Germany). Inst. fuer Physik der Atmosphaere

    1997-12-31

    The dispersion of aircraft emissions is investigated at cruising levels, i.e. in the free, stably stratified atmosphere near the tropopause. The study is based on large-eddy simulations in a domain of size 4.3 x 1.1{sup 2} km{sup 3} where the combined effects of typical atmospheric stratification, shear and turbulence are considered. The effect of a breaking gravity wave on the dispersion of the exhaust is analyzed. The mixing processes during the late wake flow are evaluated, i.e. in the dispersion and diffusion regimes when the organized flow by the wing tip vortices has ceased and the atmospheric motions gradually dominate the events. (R.P.) 7 refs.

  14. [Hemolysis Performance Analysis of the Centrifugal Maglev Blood Pump].

    Science.gov (United States)

    Wang, Yiwen; Zhang, Fan; Fang, Yuan; Dong, Baichuan; Zhou, Liang

    2016-05-01

    In order to analyze and study the hemolysis performance of the centrifugal maglev blood pump, which was designed by ourselves, this paper built the mathematical model and computational fluid dynamics analyzed it using Fluent. Then we set up the in vitro hemolysis experiment platform, in case of the design condition, the content of free hemoglobin and hematocrit in plasma were measured in a certain time interval, and calculated the normalized index of hemolysis of the blood pump. The numerical simulation results show the internal static pressure distribution is smooth inside the pump, the wal shear stress inside the pump is less than 150 Pa. Therefore, the red blood cel damage and exposure time is independent. The normalized index of hemolysis is (0.002 9±0.000 7) mg/L, which is in accordance with human physiological requirement.

  15. ATMOSPHERIC DISPERSION COEFFICIENTS & RADIOLOGICAL & TOXICOLOGICAL EXPOSURE METHODOLOGY FOR USE IN TANK FARMS

    Energy Technology Data Exchange (ETDEWEB)

    COWLEY, W.L.

    2005-01-31

    This report presents the atmospheric dispersion coefficients used for Tank Farms safety analyses. The report also contains the necessary documentation for meeting Software QA requirements for the GXQ software. The basic equations for calculating radiological doses and chemical exposures are also included. Revision 3 adds information about Building Wakes and calculates dispersion coefficients that incorporate building wake for 222-S and 242-A.

  16. Local host specialization, host-switching, and dispersal shape the regional distributions of avian haemosporidian parasites.

    Science.gov (United States)

    Ellis, Vincenzo A; Collins, Michael D; Medeiros, Matthew C I; Sari, Eloisa H R; Coffey, Elyse D; Dickerson, Rebecca C; Lugarini, Camile; Stratford, Jeffrey A; Henry, Donata R; Merrill, Loren; Matthews, Alix E; Hanson, Alison A; Roberts, Jackson R; Joyce, Michael; Kunkel, Melanie R; Ricklefs, Robert E

    2015-09-08

    The drivers of regional parasite distributions are poorly understood, especially in comparison with those of free-living species. For vector-transmitted parasites, in particular, distributions might be influenced by host-switching and by parasite dispersal with primary hosts and vectors. We surveyed haemosporidian blood parasites (Plasmodium and Haemoproteus) of small land birds in eastern North America to characterize a regional parasite community. Distributions of parasite populations generally reflected distributions of their hosts across the region. However, when the interdependence between hosts and parasites was controlled statistically, local host assemblages were related to regional climatic gradients, but parasite assemblages were not. Moreover, because parasite assemblage similarity does not decrease with distance when controlling for host assemblages and climate, parasites evidently disperse readily within the distributions of their hosts. The degree of specialization on hosts varied in some parasite lineages over short periods and small geographic distances independently of the diversity of available hosts and potentially competing parasite lineages. Nonrandom spatial turnover was apparent in parasite lineages infecting one host species that was well-sampled within a single year across its range, plausibly reflecting localized adaptations of hosts and parasites. Overall, populations of avian hosts generally determine the geographic distributions of haemosporidian parasites. However, parasites are not dispersal-limited within their host distributions, and they may switch hosts readily.

  17. Comparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: Dispersion, induction, and basis set superposition error

    Science.gov (United States)

    Roy, Dipankar; Marianski, Mateusz; Maitra, Neepa T.; Dannenberg, J. J.

    2012-10-01

    We compare dispersion and induction interactions for noble gas dimers and for Ne, methane, and 2-butyne with HF and LiF using a variety of functionals (including some specifically parameterized to evaluate dispersion interactions) with ab initio methods including CCSD(T) and MP2. We see that inductive interactions tend to enhance dispersion and may be accompanied by charge-transfer. We show that the functionals do not generally follow the expected trends in interaction energies, basis set superposition errors (BSSE), and interaction distances as a function of basis set size. The functionals parameterized to treat dispersion interactions often overestimate these interactions, sometimes by quite a lot, when compared to higher level calculations. Which functionals work best depends upon the examples chosen. The B3LYP and X3LYP functionals, which do not describe pure dispersion interactions, appear to describe dispersion mixed with induction about as accurately as those parametrized to treat dispersion. We observed significant differences in high-level wavefunction calculations in a basis set larger than those used to generate the structures in many of the databases. We discuss the implications for highly parameterized functionals based on these databases, as well as the use of simple potential energy for fitting the parameters rather than experimentally determinable thermodynamic state functions that involve consideration of vibrational states.

  18. Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations

    Science.gov (United States)

    Selwa, Edithe; Elisée, Eddy; Zavala, Agustin; Iorga, Bogdan I.

    2018-01-01

    Our participation to the D3R Grand Challenge 2 involved a protocol in two steps, with an initial analysis of the available structural data from the PDB allowing the selection of the most appropriate combination of docking software and scoring function. Subsequent docking calculations showed that the pose prediction can be carried out with a certain precision, but this is dependent on the specific nature of the ligands. The correct ranking of docking poses is still a problem and cannot be successful in the absence of good pose predictions. Our free energy calculations on two different subsets provided contrasted results, which might have the origin in non-optimal force field parameters associated with the sulfonamide chemical moiety.

  19. PAVAN, Atmospheric Dispersion of Radioactive Releases from Nuclear Power Plants

    International Nuclear Information System (INIS)

    2001-01-01

    1 - Description of program or function: PAVAN estimates down-wind ground-level air concentrations for potential accidental releases of radioactive material from nuclear facilities. Options can account for variation in the location of release points, additional plume dispersion due to building wakes, plume meander under low wind speed conditions, and adjustments to consider non-straight trajectories. It computes an effective plume height using the physical release height which can be reduced by inputted terrain features. 2 - Method of solution: Using joint frequency distributions of wind direction and wind speed by atmospheric stability, the program provides relative air concentration (X/Q) values as functions of direction for various time periods at the exclusion area boundary (EAB) and the outer boundary of the low population zone (LPZ). Calculations of X/Q values can be made for assumed ground-level releases or evaluated releases from free-standing stacks. The X/Q calculations are based on the theory that material released to the atmosphere will be normally distributed (Gaussian) about the plume centerline. A straight-line trajectory is assumed between the point of release and all distances for which X/Q values are calculated. 3 - Restrictions on the complexity of the problem: - The code cannot handle multiple emission sources

  20. On Dispersion in Visual Photoreceptors

    NARCIS (Netherlands)

    Stavenga, D.G.; Barneveld, H.H. van

    1975-01-01

    An idealized visual pigment absorbance spectrum is used together with a Kramers-Kronig dispersion relation to calculate the contribution of the visual pigment to the refractive index of the fly photoreceptor. It appears that an absorption coefficient of 0.010 µm-1 results in a refractive index

  1. Taylor dispersion in wind-driven current

    Science.gov (United States)

    Li, Gang; Wang, Ping; Jiang, Wei-Quan; Zeng, Li; Li, Zhi; Chen, G. Q.

    2017-12-01

    Taylor dispersion associated with wind-driven currents in channels, shallow lakes and estuaries is essential to hydrological environmental management. For solute dispersion in a wind-driven current, presented in this paper is an analytical study of the evolution of concentration distribution. The concentration moments are intensively derived for an accurate presentation of the mean concentration distribution, up to the effect of kurtosis. The vertical divergence of concentration is then deduced by Gill's method of series expansion up to the fourth order. Based on the temporal evolution of the vertical concentration distribution, the dispersion process in the wind-driven current is concretely characterized. The uniform shear leads to a special symmetrical distribution of mean concentration free of skewness. The non-uniformity of vertical concentration is caused by convection and smeared out gradually by the effect of diffusion, but fails to disappear even at large times.

  2. Strongly coupled single-phase flow problems: Effects of density variation, hydrodynamic dispersion, and first order decay

    Energy Technology Data Exchange (ETDEWEB)

    Oldenburg, C.M.; Pruess, K. [Lawrence Berkeley Laboratory, Berkeley, CA (United States)

    1995-03-01

    We have developed TOUGH2 modules for strongly coupled flow and transport that include full hydrodynamic dispersion. T2DM models tow-dimensional flow and transport in systems with variable salinity, while T32DMR includes radionuclide transport with first-order decay of a parent-daughter chain of radionuclide components in variable salinity systems. T2DM has been applied to a variety of coupled flow problems including the pure solutal convection problem of Elder and the mixed free and forced convection salt-dome flow problem. In the Elder and salt-dome flow problems, density changes of up to 20% caused by brine concentration variations lead to strong coupling between the velocity and brine concentration fields. T2DM efficiently calculates flow and transport for these problems. We have applied T2DMR to the dispersive transport and decay of radionuclide tracers in flow fields with permeability heterogeneities and recirculating flows. Coupling in these problems occurs by velocity-dependent hydrodynamic dispersion. Our results show that the maximum daughter species concentration may occur fully within a recirculating or low-velocity region. In all of the problems, we observe very efficient handling of the strongly coupled flow and transport processes.

  3. Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection

    Science.gov (United States)

    Cox, Courtney E.; Phifer, Jeremy R.; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T.; O'Loughlin, Elizabeth J.; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T.; Paluch, Andrew S.

    2017-02-01

    Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.

  4. Orbital free ab initio molecular dynamics simulation study of some static and dynamic properties of liquid noble metals

    Directory of Open Access Journals (Sweden)

    G.M. Bhuiyan

    2012-10-01

    Full Text Available Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated static structure shows good agreement with the available X-ray and neutron diffraction data. As for the dynamic properties, the calculated dynamic structure factors point to the existence of collective density excitations along with a positive dispersion for l-Cu and l-Ag. Several transport coefficients have been obtained which show a reasonable agreement with the available experimental data.

  5. Comparing calculated free testosterone with total testosterone for screening and diagnosing late-onset hypogonadism in aged males: A cross-sectional study.

    Science.gov (United States)

    Liu, Zhangshun; Liu, Jie; Shi, Xiaohong; Wang, Lihong; Yang, Yan; Tao, Minfang; Fu, Qiang

    2017-09-01

    The aim of this study is to compare calculated free testosterone (cFT) and total testosterone (T) in predicting late-onset hypogonadism (LOH) in middle-aged and elderly males. We surveyed a random sample of 608 males between the ages of 45 and 87 years from Shanghai, China. The Aging Male Symptoms (AMS) questionnaire and the Androgen Deficiency in Aging Male (ADAM) questionnaire were completed by the subjects. Testosterone (T), sex hormone-binding globulin (SHBG), albumin, and other blood biochemical indexes were measured in 332 males. The corresponding cFT was obtained using the Vermeulen formula and the correlations between T and cFT were analyzed by SPSS statistical software. Among the 332 males who underwent biochemical evaluation, 289 males (87.0%) was positively screened by the ADAM questionnaire and 232 males (69.9%) by the AMS questionnaire. As suggested by linear regression, cFT exhibited a negative correlation with age in both ADAM+ and AMS+ group, whereas T did not appear to have significant correlation with age. Besides, there were statistically significant differences in cFT (Pmales. © 2016 Wiley Periodicals, Inc.

  6. Quantitative agreement between [(15)O]H2O PET and model free QUASAR MRI-derived cerebral blood flow and arterial blood volume.

    Science.gov (United States)

    Heijtel, D F R; Petersen, E T; Mutsaerts, H J M M; Bakker, E; Schober, P; Stevens, M F; van Berckel, B N M; Majoie, C B L M; Booij, J; van Osch, M J P; van Bavel, E T; Boellaard, R; Lammertsma, A A; Nederveen, A J

    2016-04-01

    The purpose of this study was to assess whether there was an agreement between quantitative cerebral blood flow (CBF) and arterial cerebral blood volume (CBVA) measurements by [(15)O]H2O positron emission tomography (PET) and model-free QUASAR MRI. Twelve healthy subjects were scanned within a week in separate MRI and PET imaging sessions, after which quantitative and qualitative agreement between both modalities was assessed for gray matter, white matter and whole brain region of interests (ROI). The correlation between CBF measurements obtained with both modalities was moderate to high (r(2): 0.28-0.60, P QUASAR significantly underestimated CBF by 30% (P QUASAR yielding values that were only 27% of the [(15)O]H2O-derived values (P QUASAR MRI, indicating similar qualitative CBVA and CBF information by both modalities. In conclusion, the results of this study demonstrate that QUASAR MRI and [(15)O]H2O PET provide similar CBF and CBVA information, but with systematic quantitative discrepancies. Copyright © 2016 John Wiley & Sons, Ltd.

  7. Uranium Dispersion and Dosimetry (UDAD) Code

    International Nuclear Information System (INIS)

    Momeni, M.H.; Yuan, Y.; Zielen, A.J.

    1979-05-01

    The Uranium Dispersion and Dosimetry (UDAD) Code provides estimates of potential radiation exposure to individuals and to the general population in the vicinity of a uranium processing facility. The UDAD Code incorporates the radiation dose from the airborne release of radioactive materials, and includes dosimetry of inhalation, ingestion, and external exposures. The removal of raioactive particles from a contaminated area by wind action is estimated, atmospheric concentrations of radioactivity from specific sources are calculated, and source depletion as a result of deposition, fallout, and ingrowth of radon daughters are included in a sector-averaged Gaussian plume dispersion model. The average air concentration at any given receptor location is assumed to be constant during each annual release period, but to increase from year to year because of resuspension. Surface contamination and deposition velocity are estimated. Calculation of the inhalation dose and dose rate to an individual is based on the ICRP Task Group Lung Model. Estimates of the dose to the bronchial epithelium of the lung from inhalation of radon and its short-lived daughters are calculated based on a dose conversion factor from the BEIR report. External radiation exposure includes radiation from airborne radionuclides and exposure to radiation from contaminated ground. Terrestrial food pathways include vegetation, meat, milk, poultry, and eggs. Internal dosimetry is based on ICRP recommendations. In addition, individual dose commitments, population dose commitments, and environmental dose commitments are computed. This code also may be applied to dispersion of any other pollutant

  8. Langmuir wave dispersion relation in non-Maxwellian plasmas

    International Nuclear Information System (INIS)

    Ouazene, M.; Annou, R.

    2010-01-01

    The Langmuir wave dispersion relation is derived in partially ionized plasmas, where free electrons are confined to move in a nearest neighbor ions' potential well. The equilibrium velocity distribution function experiences then, a departure from Maxwell distribution function. The effect of the non-Maxwellian character of the distribution function on the Langmuir phase and group velocities as well as the phase matching conditions and the nonlinear growth rate of decay instability is investigated. The proposed Langmuir wave dispersion relation is relevant to dense and cryogenic plasmas.

  9. Qgui: A high-throughput interface for automated setup and analysis of free energy calculations and empirical valence bond simulations in biological systems.

    Science.gov (United States)

    Isaksen, Geir Villy; Andberg, Tor Arne Heim; Åqvist, Johan; Brandsdal, Bjørn Olav

    2015-07-01

    Structural information and activity data has increased rapidly for many protein targets during the last decades. In this paper, we present a high-throughput interface (Qgui) for automated free energy and empirical valence bond (EVB) calculations that use molecular dynamics (MD) simulations for conformational sampling. Applications to ligand binding using both the linear interaction energy (LIE) method and the free energy perturbation (FEP) technique are given using the estrogen receptor (ERα) as a model system. Examples of free energy profiles obtained using the EVB method for the rate-limiting step of the enzymatic reaction catalyzed by trypsin are also shown. In addition, we present calculation of high-precision Arrhenius plots to obtain the thermodynamic activation enthalpy and entropy with Qgui from running a large number of EVB simulations. Copyright © 2015 Elsevier Inc. All rights reserved.

  10. Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies

    Energy Technology Data Exchange (ETDEWEB)

    Horn, Paul R., E-mail: prhorn@berkeley.edu; Mao, Yuezhi; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu [Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, USA and Chemical Sciences Division Lawrence Berkeley National Laboratory Berkeley, California 94720 (United States)

    2016-03-21

    In energy decomposition analysis of Kohn-Sham density functional theory calculations, the so-called frozen (or pre-polarization) interaction energy contains contributions from permanent electrostatics, dispersion, and Pauli repulsion. The standard classical approach to separate them suffers from several well-known limitations. We introduce an alternative scheme that employs valid antisymmetric electronic wavefunctions throughout and is based on the identification of individual fragment contributions to the initial supersystem wavefunction as determined by an energetic optimality criterion. The density deformations identified with individual fragments upon formation of the initial supersystem wavefunction are analyzed along with the distance dependence of the new and classical terms for test cases that include the neon dimer, ammonia borane, water-Na{sup +}, water-Cl{sup −}, and the naphthalene dimer.

  11. Randomly dispersed particle fuel model in the PSG Monte Carlo neutron transport code

    International Nuclear Information System (INIS)

    Leppaenen, J.

    2007-01-01

    High-temperature gas-cooled reactor fuels are composed of thousands of microscopic fuel particles, randomly dispersed in a graphite matrix. The modelling of such geometry is complicated, especially using continuous-energy Monte Carlo codes, which are unable to apply any deterministic corrections in the calculation. This paper presents the geometry routine developed for modelling randomly dispersed particle fuels using the PSG Monte Carlo reactor physics code. The model is based on the delta-tracking method, and it takes into account the spatial self-shielding effects and the random dispersion of the fuel particles. The calculation routine is validated by comparing the results to reference MCNP4C calculations using uranium and plutonium based fuels. (authors)

  12. Phonon dispersion and thermal conductivity of nanocrystal superlattices using three-dimensional atomistic models

    International Nuclear Information System (INIS)

    Zanjani, Mehdi B.; Lukes, Jennifer R.

    2014-01-01

    A computational study of thermal conductivity and phonon dispersion of gold nanocrystal superlattices is presented. Phonon dispersion curves, reported here for the first time from combined molecular dynamics and lattice dynamics calculations, show multiple phononic band gaps and consist of many more dispersion branches than simple atomic crystals. Fully atomistic three dimensional molecular dynamics calculations of thermal conductivity using the Green Kubo method are also performed for the first time on these materials. Thermal conductivity is observed to increase for increasing nanocrystal core size and decrease for increasing surface ligand density. Our calculations predict values in the range 0.1–1 W/m K that are consistent with reported experimental results

  13. Microstructure and mechanical properties of Sn-9Zn-xAl{sub 2}O{sub 3} nanoparticles (x=0–1) lead-free solder alloy: First-principles calculation and experimental research

    Energy Technology Data Exchange (ETDEWEB)

    Xing, Wen-qing; Yu, Xin-ye; Li, Heng; Ma, Le; Zuo, Wei [Taiyuan University of Technology, College of Material Science and Technology, Taiyuan 030024 (China); Dong, Peng; Wang, Wen-xian [Taiyuan University of Technology, College of Material Science and Technology, Taiyuan 030024 (China); Shanxi Key Laboratory of Advanced Magnesium-based Materials, Taiyuan 030024 (China); Key Laboratory of Interface Science and Engineering in Advanced Materials, Ministry of Education, Taiyuan University of Technology, Taiyuan 030024 (China); Ding, Min, E-mail: dingmin@tyut.edu.cn [Taiyuan University of Technology, College of Material Science and Technology, Taiyuan 030024 (China); Shanxi Key Laboratory of Advanced Magnesium-based Materials, Taiyuan 030024 (China); Key Laboratory of Interface Science and Engineering in Advanced Materials, Ministry of Education, Taiyuan University of Technology, Taiyuan 030024 (China)

    2016-12-15

    This paper studies microstructure and mechanical properties of Sn-9Zn-x Al{sub 2}O{sub 3} nanoparticles (x=0–1) lead-free solder alloy. The interface structure, interface energy and electronic properties of Al{sub 2}O{sub 3}/Sn9Zn interface are investigated by first-principle calculation. On the experimental part, in comparison with the plain Sn-9Zn solder, the Al{sub 2}O{sub 3} nanoparticles incorporated into the solder matrix can inhibit the growth of coarse dendrite Sn-Zn eutectic structure and refine grains of the composite solders during the solidification process of the alloys. Moreover, the microhardness and average tensile strength of the solders with addition of Al{sub 2}O{sub 3} nanoparticles increased with the increasing weight percentages of Al{sub 2}O{sub 3} nanoparticles. These improved mechanical properties can be attributed to the microstructure developments and the dispersed Al{sub 2}O{sub 3} nanoparticles.

  14. On the methods for determining the transverse dispersion coefficient in river mixing

    Science.gov (United States)

    Baek, Kyong Oh; Seo, Il Won

    2016-04-01

    In this study, the strengths and weaknesses of existing methods for determining the dispersion coefficient in the two-dimensional river mixing model were assessed based on hydraulic and tracer data sets acquired from experiments conducted on either laboratory channels or natural rivers. From the results of this study, it can be concluded that, when the longitudinal dispersion coefficient as well as the transverse dispersion coefficients must be determined in the transient concentration situation, the two-dimensional routing procedures, 2D RP and 2D STRP, can be employed to calculate dispersion coefficients among the observation methods. For the steady concentration situation, the STRP can be applied to calculate the transverse dispersion coefficient. When the tracer data are not available, either theoretical or empirical equations by the estimation method can be used to calculate the dispersion coefficient using the geometric and hydraulic data sets. Application of the theoretical and empirical equations to the laboratory channel showed that equations by Baek and Seo [[3], 2011] predicted reasonable values while equations by Fischer [23] and Boxwall and Guymer (2003) overestimated by factors of ten to one hundred. Among existing empirical equations, those by Jeon et al. [28] and Baek and Seo [6] gave the agreeable values of the transverse dispersion coefficient for most cases of natural rivers. Further, the theoretical equation by Baek and Seo [5] has the potential to be broadly applied to both laboratory and natural channels.

  15. Glass transition in soft-sphere dispersions

    International Nuclear Information System (INIS)

    RamIrez-Gonzalez, P E; Medina-Noyola, M

    2009-01-01

    The concept of dynamic equivalence among mono-disperse soft-sphere fluids is employed in the framework of the self-consistent generalized Langevin equation (SCGLE) theory of colloid dynamics to calculate the ideal glass transition phase diagram of model soft-sphere colloidal dispersions in the softness-concentration state space. The slow dynamics predicted by this theory near the glass transition is compared with available experimental data for the decay of the intermediate scattering function of colloidal dispersions of soft-microgel particles. Increasing deviations from this simple scheme occur for increasingly softer potentials, and this is studied here using the Rogers-Young static structure factor of the soft-sphere systems as the input of the SCGLE theory, without assuming a priori the validity of the equivalence principle above.

  16. Replica Exchange Gaussian Accelerated Molecular Dynamics: Improved Enhanced Sampling and Free Energy Calculation.

    Science.gov (United States)

    Huang, Yu-Ming M; McCammon, J Andrew; Miao, Yinglong

    2018-04-10

    Through adding a harmonic boost potential to smooth the system potential energy surface, Gaussian accelerated molecular dynamics (GaMD) provides enhanced sampling and free energy calculation of biomolecules without the need of predefined reaction coordinates. This work continues to improve the acceleration power and energy reweighting of the GaMD by combining the GaMD with replica exchange algorithms. Two versions of replica exchange GaMD (rex-GaMD) are presented: force constant rex-GaMD and threshold energy rex-GaMD. During simulations of force constant rex-GaMD, the boost potential can be exchanged between replicas of different harmonic force constants with fixed threshold energy. However, the algorithm of threshold energy rex-GaMD tends to switch the threshold energy between lower and upper bounds for generating different levels of boost potential. Testing simulations on three model systems, including the alanine dipeptide, chignolin, and HIV protease, demonstrate that through continuous exchanges of the boost potential, the rex-GaMD simulations not only enhance the conformational transitions of the systems but also narrow down the distribution width of the applied boost potential for accurate energetic reweighting to recover biomolecular free energy profiles.

  17. A linearized dispersion relation for orthorhombic pseudo-acoustic modeling

    KAUST Repository

    Song, Xiaolei; Alkhalifah, Tariq Ali

    2012-01-01

    Wavefield extrapolation in acoustic orthorhombic anisotropic media suffers from wave-mode coupling and stability limitations in the parameter range. We introduce a linearized form of the dispersion relation for acoustic orthorhombic media to model acoustic wavefields. We apply the lowrank approximation approach to handle the corresponding space-wavenumber mixed-domain operator. Numerical experiments show that the proposed wavefield extrapolator is accurate and practically free of dispersions. Further, there is no coupling of qSv and qP waves, because we use the analytical dispersion relation. No constraints on Thomsen's parameters are required for stability. The linearized expression may provide useful application for parameter estimation in orthorhombic media.

  18. A linearized dispersion relation for orthorhombic pseudo-acoustic modeling

    KAUST Repository

    Song, Xiaolei

    2012-11-04

    Wavefield extrapolation in acoustic orthorhombic anisotropic media suffers from wave-mode coupling and stability limitations in the parameter range. We introduce a linearized form of the dispersion relation for acoustic orthorhombic media to model acoustic wavefields. We apply the lowrank approximation approach to handle the corresponding space-wavenumber mixed-domain operator. Numerical experiments show that the proposed wavefield extrapolator is accurate and practically free of dispersions. Further, there is no coupling of qSv and qP waves, because we use the analytical dispersion relation. No constraints on Thomsen\\'s parameters are required for stability. The linearized expression may provide useful application for parameter estimation in orthorhombic media.

  19. GEDAE-LaB: A Free Software to Calculate the Energy System Contributions during Exercise.

    Science.gov (United States)

    Bertuzzi, Rômulo; Melegati, Jorge; Bueno, Salomão; Ghiarone, Thaysa; Pasqua, Leonardo A; Gáspari, Arthur Fernandes; Lima-Silva, Adriano E; Goldman, Alfredo

    2016-01-01

    The aim of the current study is to describe the functionality of free software developed for energy system contributions and energy expenditure calculation during exercise, namely GEDAE-LaB. Eleven participants performed the following tests: 1) a maximal cycling incremental test to measure the ventilatory threshold and maximal oxygen uptake (V̇O2max); 2) a cycling workload constant test at moderate domain (90% ventilatory threshold); 3) a cycling workload constant test at severe domain (110% V̇O2max). Oxygen uptake and plasma lactate were measured during the tests. The contributions of the aerobic (AMET), anaerobic lactic (LAMET), and anaerobic alactic (ALMET) systems were calculated based on the oxygen uptake during exercise, the oxygen energy equivalents provided by lactate accumulation, and the fast component of excess post-exercise oxygen consumption, respectively. In order to assess the intra-investigator variation, four different investigators performed the analyses independently using GEDAE-LaB. A direct comparison with commercial software was also provided. All subjects completed 10 min of exercise at moderate domain, while the time to exhaustion at severe domain was 144 ± 65 s. The AMET, LAMET, and ALMET contributions during moderate domain were about 93, 2, and 5%, respectively. The AMET, LAMET, and ALMET contributions during severe domain were about 66, 21, and 13%, respectively. No statistical differences were found between the energy system contributions and energy expenditure obtained by GEDAE-LaB and commercial software for both moderate and severe domains (P > 0.05). The ICC revealed that these estimates were highly reliable among the four investigators for both moderate and severe domains (all ICC ≥ 0.94). These findings suggest that GEDAE-LaB is a free software easily comprehended by users minimally familiarized with adopted procedures for calculations of energetic profile using oxygen uptake and lactate accumulation during exercise. By

  20. Calculation of Blood Dose in Patients Treated With 131I Using MIRD, Imaging, and Blood Sampling Methods.

    Science.gov (United States)

    Piruzan, Elham; Haghighatafshar, Mahdi; Faghihi, Reza; Entezarmahdi, Seyed Mohammad

    2016-03-01

    Radioiodine therapy is known as the most effective treatment of differentiated thyroid carcinoma (DTC) to ablate remnant thyroid tissue after surgery. In patients with DTC treated with radioiodine, internal radiation dosimetry of radioiodine is useful for radiation risk assessment. The aim of this study is to describe a method to estimate the absorbed dose to the blood using medical internal radiation dosimetry methods. In this study, 23 patients with DTC with different administrated activities, 3.7, 4.62, and 5.55 GBq after thyroidectomy, were randomly selected. Blood dosimetry of treated patients was performed with external whole body counting using a dual-head gamma camera imaging device and also with blood sample activity measurements using a dose calibrator. Absorbed dose to the blood was measured at 2, 6, 12, 24, 48, and 96 hours after the administration of radioiodine with the 2 methods. Based on the results of whole body counting and blood sample activity dose rate measurements, 96 hours after administration of 3.7, 4.62, and 5.55 GBq of radioiodine, absorbed doses to patients' blood were 0.65 ± 0.20, 0.67 ± 0.18, 0.79 ± 0.51 Gy, respectively. Increasing radioiodine activity from 3.7 to 5.55 GBq increased blood dose significantly, while there was no significant difference in blood dose between radioiodine dosages of 3.7 and 4.62 GBq. Our results revealed a significant correlation between the blood absorbed dose and blood sample activity and between the blood absorbed dose and whole body counts 24 to 48 hours after the administration of radioiodine.

  1. An approximate but efficient method to calculate free energy trends by computer simulation: Application to dihydrofolate reductase-inhibitor complexes

    Science.gov (United States)

    Gerber, Paul R.; Mark, Alan E.; van Gunsteren, Wilfred F.

    1993-06-01

    Derivatives of free energy differences have been calculated by molecular dynamics techniques. The systems under study were ternary complexes of Trimethoprim (TMP) with dihydrofolate reductases of E. coli and chicken liver, containing the cofactor NADPH. Derivatives are taken with respect to modification of TMP, with emphasis on altering the 3-, 4- and 5-substituents of the phenyl ring. A linear approximation allows the encompassing of a whole set of modifications in a single simulation, as opposed to a full perturbation calculation, which requires a separate simulation for each modification. In the case considered here, the proposed technique requires a factor of 1000 less computing effort than a full free energy perturbation calculation. For the linear approximation to yield a significant result, one has to find ways of choosing the perturbation evolution, such that the initial trend mirrors the full calculation. The generation of new atoms requires a careful treatment of the singular terms in the non-bonded interaction. The result can be represented by maps of the changed molecule, which indicate whether complex formation is favoured under movement of partial charges and change in atom polarizabilities. Comparison with experimental measurements of inhibition constants reveals fair agreement in the range of values covered. However, detailed comparison fails to show a significant correlation. Possible reasons for the most pronounced deviations are given.

  2. Radioactive cloud dose calculations

    International Nuclear Information System (INIS)

    Healy, J.W.

    1984-01-01

    Radiological dosage principles, as well as methods for calculating external and internal dose rates, following dispersion and deposition of radioactive materials in the atmosphere are described. Emphasis has been placed on analytical solutions that are appropriate for hand calculations. In addition, the methods for calculating dose rates from ingestion are discussed. A brief description of several computer programs are included for information on radionuclides. There has been no attempt to be comprehensive, and only a sampling of programs has been selected to illustrate the variety available

  3. Surfactant-free carnauba wax dispersion and its use for layer-by-layer assembled protective surface coatings on wood

    International Nuclear Information System (INIS)

    Lozhechnikova, Alina; Bellanger, Hervé; Michen, Benjamin; Burgert, Ingo; Österberg, Monika

    2017-01-01

    Highlights: • A facile sonication route to produce aqueous wax dispersions is developed. • The wax dispersion is naturally stable and free of surfactants or stabilizers. • Wax and ZnO particles are coated onto wood using layer-by-layer assembly. • The coating brings superhydrophobicity while preserving moisture buffering. • ZnO improves the color stability of wood to UV light. - Abstract: Protection from liquid water and UV radiation are equally important, and a sophisticated approach is needed when developing surface coatings that preserve the natural and well-appreciated aesthetic appearance of wood. In order to prevent degradation and prolong the service life of timber, a protective coating was assembled using carnauba wax particles and zinc oxide nanoparticles via layer-by-layer deposition in water. For this purpose, a facile sonication route was developed to produce aqueous wax dispersion without any surfactants or stabilizers. The suspension was stable above pH 4 due to the electrostatic repulsion between the negatively charged wax particles. The particle size could be controlled by the initial wax concentration with average particle sizes ranging from 260 to 360 nm for 1 and 10 g/L, respectively. The deposition of wax particles onto the surface of spruce wood introduced additional roughness to the wood surface at micron level, while zinc oxide provided nano roughness and UV-absorbing properties. In addition to making wood superhydrophobic, this novel multilayer coating enhanced the natural moisture buffering capability of spruce. Moreover, wood surfaces prepared in this fashion showed a significant reduction in color change after exposure to UV light. A degradation of the wax through photocatalytic activity of the ZnO particles was measured by FTIR, indicating that further studies are required to achieve long-term stability. Nevertheless, the developed coating showed a unique combination of superhydrophobicity and excellent moisture buffering

  4. Surfactant-free carnauba wax dispersion and its use for layer-by-layer assembled protective surface coatings on wood

    Energy Technology Data Exchange (ETDEWEB)

    Lozhechnikova, Alina [Department of Forest Products Technology, School of Chemical Technology, Aalto University, P.O. Box 16300, FI-00076, Aalto (Finland); Bellanger, Hervé; Michen, Benjamin; Burgert, Ingo [Institute for Building Materials (IfB), Wood Materials Science, ETH Zürich, Stefano-Franscini-Platz 3, 8093 Zürich (Switzerland); Applied Wood Materials Laboratory, Empa − Swiss Federal Laboratories for Material Testing and Research, 8600 Dübendorf (Switzerland); Österberg, Monika, E-mail: monika.osterberg@aalto.fi [Department of Forest Products Technology, School of Chemical Technology, Aalto University, P.O. Box 16300, FI-00076, Aalto (Finland)

    2017-02-28

    Highlights: • A facile sonication route to produce aqueous wax dispersions is developed. • The wax dispersion is naturally stable and free of surfactants or stabilizers. • Wax and ZnO particles are coated onto wood using layer-by-layer assembly. • The coating brings superhydrophobicity while preserving moisture buffering. • ZnO improves the color stability of wood to UV light. - Abstract: Protection from liquid water and UV radiation are equally important, and a sophisticated approach is needed when developing surface coatings that preserve the natural and well-appreciated aesthetic appearance of wood. In order to prevent degradation and prolong the service life of timber, a protective coating was assembled using carnauba wax particles and zinc oxide nanoparticles via layer-by-layer deposition in water. For this purpose, a facile sonication route was developed to produce aqueous wax dispersion without any surfactants or stabilizers. The suspension was stable above pH 4 due to the electrostatic repulsion between the negatively charged wax particles. The particle size could be controlled by the initial wax concentration with average particle sizes ranging from 260 to 360 nm for 1 and 10 g/L, respectively. The deposition of wax particles onto the surface of spruce wood introduced additional roughness to the wood surface at micron level, while zinc oxide provided nano roughness and UV-absorbing properties. In addition to making wood superhydrophobic, this novel multilayer coating enhanced the natural moisture buffering capability of spruce. Moreover, wood surfaces prepared in this fashion showed a significant reduction in color change after exposure to UV light. A degradation of the wax through photocatalytic activity of the ZnO particles was measured by FTIR, indicating that further studies are required to achieve long-term stability. Nevertheless, the developed coating showed a unique combination of superhydrophobicity and excellent moisture buffering

  5. Thermophysical properties of dispersed metal materials

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Sang Hyun; Kim, Jong Chul [KRISS, Taejeon (Korea)

    2002-04-01

    Thermal conductivities of the preliminarily fabricated U-Mo dispersion fuel meats have been measured to estimate the center temperature of the irradiation fuels. Thermal conductivities at temperatures ranging from room temperature to 500 .deg. C were calculated by measuring diffusivities, specific heat capacities and densities of dispersion fuel meats. The molybdenum content of fuel meats was varied to be 6wt%, 8wt%, and 10wt% and the volume fraction of U-Mo fuel powders were changed to be 10 vol%, 30vol%, 40 vol%, and 50 vol%. 13 refs., 39 figs., 13 tabs. (Author)

  6. Agglomerate strength and dispersion of salmeterol xinafoate from powder mixtures for inhalation.

    Science.gov (United States)

    Adi, Handoko; Larson, Ian; Chiou, Herbert; Young, Paul; Traini, Daniela; Stewart, Peter

    2006-11-01

    The study investigated the role of agglomeration and the effect of fine lactose size on the dispersion of salmeterol xinafoate (SX) from SX-lactose mixtures for inhalation. Particle size distributions were characterised by Malvern Mastersizer S, Aerosizer and Spraytec, and imaging conducted by scanning electron microscopy (SEM). Inter-particulate adhesion was quantified by atomic force microscopy. Deposition of SX was measured using a twin stage impinger. SX was analysed using validated high-performance liquid chromatography method (r(2)=1.0, CV=0.4-1.0%). Addition of fine lactose with a volume median diameter (VMD) of 7.9 microm to a SX-lactose carrier and carrier-free mixture resulted in significantly better dispersion (16.8% for 20% added fine lactose) than fractions with VMD of 3.0, 17.7 and 33.3 microm (less than 9.1% for 20% fine lactose). Using the carrier-free mixtures, particle sizing of the aerosol cloud using the Spraytec, coupled with the application of the Aerosizer using differing dispersion energies and SEMs of the samples, indicated that an open packed, agglomerate structure improved SX dispersion. The highest extent of SX dispersion occurred when SX and fine lactose were detached from the surface, usually in the form of loose agglomerates. The outcomes of this research demonstrated how agglomerate structure influenced dispersion and the key role of fine lactose particle size in SX dispersion from mixtures for inhalation.

  7. Analytical Energy Dispersive X-Ray Fluorescence Measurements with a Scanty Amounts of Plant and Soil Materials

    Science.gov (United States)

    Mittal, R.; Rao, P.; Kaur, P.

    2018-01-01

    Elemental evaluations in scanty powdered material have been made using energy dispersive X-ray fluorescence (EDXRF) measurements, for which formulations along with specific procedure for sample target preparation have been developed. Fractional amount evaluation involves an itinerary of steps; (i) collection of elemental characteristic X-ray counts in EDXRF spectra recorded with different weights of material, (ii) search for linearity between X-ray counts and material weights, (iii) calculation of elemental fractions from the linear fit, and (iv) again linear fitting of calculated fractions with sample weights and its extrapolation to zero weight. Thus, elemental fractions at zero weight are free from material self absorption effects for incident and emitted photons. The analytical procedure after its verification with known synthetic samples of macro-nutrients, potassium and calcium, was used for wheat plant/ soil samples obtained from a pot experiment.

  8. Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium-doped ceria

    Science.gov (United States)

    Koettgen, Julius; Schmidt, Peter C.; Bučko, Tomáš; Martin, Manfred

    2018-01-01

    We have studied the free energy migration barriers Δ F‡ for oxygen diffusion in pure ceria and Sm-doped ceria for the temperatures 300, 700, and 1000 K. We used the density functional theory in the generalized gradient approximation and an additional Hubbard U parameter for the Ce 4 f electronic states. We compare the results for the free energy deduced from three different methods. First, a static harmonic approach is applied in which the temperature dependent vibrational contributions to energy and entropy are deduced from the phonon frequencies of supercells with a fixed volume. Second, a static quasiharmonic approach is used in which a part of the anharmonicity effect is introduced via an implicit dependence of the harmonic frequencies on the thermally expanding cell volume. Third, the free energy barriers are calculated using metadynamics and molecular dynamics in which anharmonicity effects are naturally taken into account. The three methods examined in this study lead to distinctly different results. According to the harmonic approximation, the migration free energy difference Δ F‡ increases with increasing temperature due to an increasing entropic contribution. According to the quasiharmonic approximation, the migration free energy is independent of temperature. Finally, molecular dynamics predicts a thermally induced increase in the migration free energy. We conclude that temperature dependent experimental lattice constants cancel out the increasing entropic contribution with increasing temperature in the static quasiharmonic approach. The full consideration of anharmonicity effects in the metadynamics method again leads to a temperature dependent migration free energy.

  9. Live Donor Liver Transplantation Without Blood Products

    Science.gov (United States)

    Jabbour, Nicolas; Gagandeep, Singh; Mateo, Rodrigo; Sher, Linda; Strum, Earl; Donovan, John; Kahn, Jeffrey; Peyre, Christian G.; Henderson, Randy; Fong, Tse-Ling; Selby, Rick; Genyk, Yuri

    2004-01-01

    Objective: Developing strategies for transfusion-free live donor liver transplantation in Jehovah's Witness patients. Summary Background Data: Liver transplantation is the standard of care for patients with end-stage liver disease. A disproportionate increase in transplant candidates and an allocation policy restructuring, favoring patients with advanced disease, have led to longer waiting time and increased medical acuity for transplant recipients. Consequently, Jehovah's Witness patients, who refuse blood product transfusion, are usually excluded from liver transplantation. We combined blood augmentation and conservation practices with live donor liver transplantation (LDLT) to accomplish successful LDLT in Jehovah's Witness patients without blood products. Our algorithm provides broad possibilities for blood conservation for all surgical patients. Methods: From September 1998 until June 2001, 38 LDLTs were performed at Keck USC School of Medicine: 8 in Jehovah's Witness patients (transfusion-free group) and 30 in non-Jehovah's Witness patients (transfusion-eligible group). All transfusion-free patients underwent preoperative blood augmentation with erythropoietin, intraoperative cell salvage, and acute normovolemic hemodilution. These techniques were used in only 7%, 80%, and 10%, respectively, in transfusion-eligible patients. Perioperative clinical data and outcomes were retrospectively reviewed. Data from both groups were statistically analyzed. Results: Preoperative liver disease severity was similar in both groups; however, transfusion-free patients had significantly higher hematocrit levels following erythropoietin augmentation. Operative time, blood loss, and postoperative hematocrits were similar in both groups. No blood products were used in transfusion-free patients while 80% of transfusion-eligible patients received a median of 4.5+/− 3.5 units of packed red cell. ICU and total hospital stay were similar in both groups. The survival rate was 100% in

  10. Using Floquet periodicity to easily calculate dispersion curves and wave structures of homogeneous waveguides

    Science.gov (United States)

    Hakoda, Christopher; Rose, Joseph; Shokouhi, Parisa; Lissenden, Clifford

    2018-04-01

    Dispersion curves are essential to any guided-wave-related project. The Semi-Analytical Finite Element (SAFE) method has become the conventional way to compute dispersion curves for homogeneous waveguides. However, only recently has a general SAFE formulation for commercial and open-source software become available, meaning that until now SAFE analyses have been variable and more time consuming than desirable. Likewise, the Floquet boundary conditions enable analysis of waveguides with periodicity and have been an integral part of the development of metamaterials. In fact, we have found the use of Floquet boundary conditions to be an extremely powerful tool for homogeneous waveguides, too. The nuances of using periodic boundary conditions for homogeneous waveguides that do not exhibit periodicity are discussed. Comparisons between this method and SAFE are made for selected homogeneous waveguide applications. The COMSOL Multiphysics software is used for the results shown, but any standard finite element software that can implement Floquet periodicity (user-defined or built-in) should suffice. Finally, we identify a number of complex waveguides for which dispersion curves can be found with relative ease by using the periodicity inherent to the Floquet boundary conditions.

  11. Parameter-free effective field theory calculation for the solar proton-fusion and hep processes

    International Nuclear Information System (INIS)

    T.S. Park; L.E. Marcucci; R. Schiavilla; M. Viviani; A. Kievsky; S. Rosati; K. Kubodera; D.P. Min; M. Rho

    2002-01-01

    Spurred by the recent complete determination of the weak currents in two-nucleon systems up to Ο(Q 3 ) in heavy-baryon chiral perturbation theory, we carry out a parameter-free calculation of the threshold S-factors for the solar pp (proton-fusion) and hep processes in an effective field theory that combines the merits of the standard nuclear physics method and systematic chiral expansion. The power of the EFT adopted here is that one can correlate in a unified formalism the weak-current matrix elements of two-, three- and four-nucleon systems. Using the tritium β-decay rate as an input to fix the only unknown parameter in the theory, we can evaluate the threshold S factors with drastically improved precision; the results are S pp (0) = 3.94 x (1 ± 0.004) x 10 -25 MeV-b and S hep (0) = (8.6 ± 1.3) x 10 -20 keV-b. The dependence of the calculated S-factors on the momentum cutoff parameter Λ has been examined for a physically reasonable range of Λ. This dependence is found to be extremely small for the pp process, and to be within acceptable levels for the hep process, substantiating the consistency of our calculational scheme

  12. Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

    Energy Technology Data Exchange (ETDEWEB)

    Rocklin, Gabriel J. [Department of Pharmaceutical Chemistry, University of California San Francisco, 1700 4th St., San Francisco, California 94143-2550, USA and Biophysics Graduate Program, University of California San Francisco, 1700 4th St., San Francisco, California 94143-2550 (United States); Mobley, David L. [Departments of Pharmaceutical Sciences and Chemistry, University of California Irvine, 147 Bison Modular, Building 515, Irvine, California 92697-0001, USA and Department of Chemistry, University of New Orleans, 2000 Lakeshore Drive, New Orleans, Louisiana 70148 (United States); Dill, Ken A. [Laufer Center for Physical and Quantitative Biology, 5252 Stony Brook University, Stony Brook, New York 11794-0001 (United States); Hünenberger, Philippe H., E-mail: phil@igc.phys.chem.ethz.ch [Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH, 8093 Zürich (Switzerland)

    2013-11-14

    The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges −5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol{sup −1}) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non

  13. Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: An accurate correction scheme for electrostatic finite-size effects

    Science.gov (United States)

    Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.; Hünenberger, Philippe H.

    2013-11-01

    The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol-1) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB

  14. Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects.

    Science.gov (United States)

    Rocklin, Gabriel J; Mobley, David L; Dill, Ken A; Hünenberger, Philippe H

    2013-11-14

    The calculation of a protein-ligand binding free energy based on molecular dynamics (MD) simulations generally relies on a thermodynamic cycle in which the ligand is alchemically inserted into the system, both in the solvated protein and free in solution. The corresponding ligand-insertion free energies are typically calculated in nanoscale computational boxes simulated under periodic boundary conditions and considering electrostatic interactions defined by a periodic lattice-sum. This is distinct from the ideal bulk situation of a system of macroscopic size simulated under non-periodic boundary conditions with Coulombic electrostatic interactions. This discrepancy results in finite-size effects, which affect primarily the charging component of the insertion free energy, are dependent on the box size, and can be large when the ligand bears a net charge, especially if the protein is charged as well. This article investigates finite-size effects on calculated charging free energies using as a test case the binding of the ligand 2-amino-5-methylthiazole (net charge +1 e) to a mutant form of yeast cytochrome c peroxidase in water. Considering different charge isoforms of the protein (net charges -5, 0, +3, or +9 e), either in the absence or the presence of neutralizing counter-ions, and sizes of the cubic computational box (edges ranging from 7.42 to 11.02 nm), the potentially large magnitude of finite-size effects on the raw charging free energies (up to 17.1 kJ mol(-1)) is demonstrated. Two correction schemes are then proposed to eliminate these effects, a numerical and an analytical one. Both schemes are based on a continuum-electrostatics analysis and require performing Poisson-Boltzmann (PB) calculations on the protein-ligand system. While the numerical scheme requires PB calculations under both non-periodic and periodic boundary conditions, the latter at the box size considered in the MD simulations, the analytical scheme only requires three non-periodic PB

  15. Dispersion Differences and Consistency of Artificial Periodic Structures.

    Science.gov (United States)

    Cheng, Zhi-Bao; Lin, Wen-Kai; Shi, Zhi-Fei

    2017-10-01

    Dispersion differences and consistency of artificial periodic structures, including phononic crystals, elastic metamaterials, as well as periodic structures composited of phononic crystals and elastic metamaterials, are investigated in this paper. By developing a K(ω) method, complex dispersion relations and group/phase velocity curves of both the single-mechanism periodic structures and the mixing-mechanism periodic structures are calculated at first, from which dispersion differences of artificial periodic structures are discussed. Then, based on a unified formulation, dispersion consistency of artificial periodic structures is investigated. Through a comprehensive comparison study, the correctness for the unified formulation is verified. Mathematical derivations of the unified formulation for different artificial periodic structures are presented. Furthermore, physical meanings of the unified formulation are discussed in the energy-state space.

  16. Free radical scavenging actions of three Trifolium species in the protection of blood plasma antioxidant capacity in vitro.

    Science.gov (United States)

    Kolodziejczyk-Czepas, Joanna; Nowak, Pawel; Moniuszko-Szajwaj, Barbara; Kowalska, Iwona; Stochmal, Anna

    2015-01-01

    Three clover [Trifolium L. (Leguminosae)] species were selected on the basis of data from traditional medicine, phytochemical profiles, and agricultural significance. The in vitro evaluations of free radical scavenging properties, ferric reducing abilities, and antioxidant effects of extracts from T. pratense L. (crude extract and phenolic fraction), T. pallidum L., and T. scabrum L. (phenolic fractions) were performed. Activities of the Trifolium extracts were determined at their final concentrations of 1.5-50 µg/ml. Free radical scavenging properties of methanol extract solutions were estimated by the reduction of DPPH(•) and ABTS(•) radicals. Measurements of the total antioxidant capacity (TAC) were carried out to assess the antioxidant activities of the extracts in human blood plasma under conditions of oxidative stress, induced by 200 μM peroxynitrite. The phenolic fraction of T. pratense displayed the strongest ABTS(•) and DPPH(•) radical scavenging effects (EC50 value of 21.69 and 12.27 µg/ml, respectively). The EC50 value for T. pallidum extract attained 29.77 and 30.06 µg/ml. The two remaining extracts were less potent scavengers (EC50 value higher than 50 µg/ml). Similar differences were obtained during evaluation of the ferric reducing abilities. Analysis of antioxidant properties of the extracts in blood plasma did not provide such evident differences in their actions, however, it indicated that the T. pratense phenolic fraction displayed the strongest effect. The examined Trifolium extracts partly protected blood plasma and enhanced its non-enzymatic antioxidant defense against harmful action of peroxynitrite in vitro.

  17. Surface functionalization of SBA-15 by the solvent-free method

    International Nuclear Information System (INIS)

    Wang Yimeng; Zheng Yingwu; Zhu Jianhua

    2004-01-01

    A solvent-free technique was employed for fast modification of mesoporous materials. Copper, chromium and iron oxide species could be highly dispersed in SBA-15 by manually grinding the corresponding precursor salts and the host, followed by calcinations for the first time. This method is more effective to spontaneously disperse oxide species onto SBA-15 than impregnation, probably forming monolayer or submonolayer dispersion of salts or oxides. Besides, Cr(VI) species dominate in the mixing sample while Cr(III) species dominate in the impregnation one. In the temperature programmed surface reaction of nitrosamines, the sample prepared by solvent-free method showed a higher catalytic activity than the impregnation one

  18. Calculation of inelastic mean free path and stopping power for electrons in solids from an optical-data model

    International Nuclear Information System (INIS)

    Fernandez-Varea, J.M.; Mayol, R.; Salvat, F.; Liljequist, D.

    1992-11-01

    The numerical calculation of electron inelastic mean free path and stopping power from an optical-data model recently proposed by Fernandez-Varea et al. is described in detail. Explicit expressions for the one-electron total cross sections of the two-modes model of the free-electron gas and the δ-oscillator are derived. The inelastic mean free path and the stopping power are obtained as integrals of these one-electron total cross sections weighted by the optical as integrals of these one-electron total cross sections weighted by the optical oscillator strength. The integrals can be easily evaluated, with a selected accuracy, by using the FORTRAN 77 subroutine GABQ described here, which implements a 20-points Gauss adaptive bipartition quadrature method. Source listings of FORTRAN 77 subroutines to compute the one-electron total cross sections are also given

  19. Taylor dispersion of nanoparticles

    Science.gov (United States)

    Balog, Sandor; Urban, Dominic A.; Milosevic, Ana M.; Crippa, Federica; Rothen-Rutishauser, Barbara; Petri-Fink, Alke

    2017-08-01

    The ability to detect and accurately characterize particles is required by many fields of nanotechnology, including materials science, nanotoxicology, and nanomedicine. Among the most relevant physicochemical properties of nanoparticles, size and the related surface-to-volume ratio are fundamental ones. Taylor dispersion combines three independent phenomena to determine particle size: optical extinction, translational diffusion, and sheer-enhanced dispersion of nanoparticles subjected to a steady laminar flow. The interplay of these defines the apparent size. Considering that particles in fact are never truly uniform nor monodisperse, we rigorously address particle polydispersity and calculate the apparent particle size measured by Taylor dispersion analysis. We conducted case studies addressing aqueous suspensions of model particles and large-scale-produced "industrial" particles of both academic and commercial interest of various core materials and sizes, ranging from 15 to 100 nm. A comparison with particle sizes determined by transmission electron microscopy confirms that our approach is model-independent, non-parametric, and of general validity that provides an accurate account of size polydispersity—independently on the shape of the size distribution and without any assumption required a priori.

  20. First principles calculations for analysis martensitic transformations

    International Nuclear Information System (INIS)

    Harmon, B.N.; Zhao, G.L.; Ho, K.M.; Chan, C.T.; Ye, Y.Y.; Ding, Y.; Zhang, B.L.

    1993-01-01

    The change in crystal energy is calculated for atomic displacements corresponding to phonons, elastic shears, and lattice transformations. Anomalies in the phonon dispersion curves of NiAl and NiTi are analyzed and recent calculations for TiPd alloys are presented

  1. The postprandial glucose response to some varieties of commercially available gluten-free pasta: a comparison between healthy and celiac subjects.

    Science.gov (United States)

    Bacchetti, T; Saturni, L; Turco, I; Ferretti, G

    2014-11-01

    The objective of the present paper is to evaluate the post-prandial response to some varieties of gluten free (GF) pasta that are commonly consumed in Italy. The glycaemic responses were compared with a glucose standard in healthy subjects and gluten-free diet celiac subjects. Subjects were served portions of the test foods and a standard food (glucose), on separate occasions, each containing 50 g available carbohydrates. Capillary blood glucose was measured from finger-prick samples in fasted subjects and at 15, 30, 45, 60, 90 and 120 minutes after the consumption of each test food. For each type of pasta, the glycaemic index (GI) was calculated by expressing the incremental area under the blood glucose curve as a percentage of each subject's average incremental area under the blood glucose curve (AUC) for the standard food. Gluten free pasta exhibited a range of GI values from 46 to 66. The glycaemic load (GL) and glycaemic profile (GP) were also calculated. A higher GI value was observed in pasta containing rice flour as the main ingredient. Lower values were observed in pasta obtained using corn or a mixture of corn and rice flour as the main ingredients. The results were confirmed in celiac subjects. The information presented in this paper may be useful in helping celiac people to select low-GI pasta.

  2. Numerical study on general dispersion relation of anisotropic and weakly relativistic plasma

    International Nuclear Information System (INIS)

    Ke Fujiu; Chen Yanping

    1987-01-01

    The key problem in heating and instability studies in plasma physics is to obtain dispersive equation and its solution. This paper presents the general dispersive equation and corresponding procedure for electromagnetic wave which nearly poloidally impinges on anisotropic, weakly relativistic Maxwellian plasma with inhomogeneous density in nonuniform magnetic field (such as plasma in TOKAMAK). The double index function F ij , significant in plasma physics, was expanded as single index function F 1 , and then the values were calculated by means of dispersive function. It was also pointed out that the severe error would be involved in the calculation of F ij from recurrence relation of F 11

  3. Numerical methods of estimating the dispersion of radionuclides in atmosphere

    International Nuclear Information System (INIS)

    Vladu, Mihaela; Ghitulescu, Alina; Popescu, Gheorghe; Piciorea, Iuliana

    2007-01-01

    Full text: The paper presents the method of dispersion calculation, witch can be applied for the DLE calculation. This is necessary to ensure a secure performance of the Experimental Pilot Plant for Tritium and Deuterium Separation (using the technology for detritiation based upon isotope catalytic exchange between tritiated heavy water and deuterium followed by cryogenic distillation of the hydrogen isotopes). For the calculation of the dispersion of radioactivity effluents in the atmosphere, at a given distance between source and receiver, the Gaussian mathematical model was used. This model is currently applied for estimating the long-term results of dispersion in case of continuous or intermittent emissions as basic information for long-term radioprotection measures for areas of the order of kilometres from the source. We have considered intermittent or continuous emissions of intensity lower than 1% per day relative to the annual emission. It is supposed that the radioactive material released into environment presents a gaussian dispersion both in horizontal and vertical plan. The local dispersion parameters could be determined directly with turbulence measurements or indirectly by determination of atmospheric stability. Weather parameters for characterizing the atmospheric dispersion include: - direction of wind relative to the source; - the speed of the wind at the height of emission; - parameters of dispersion to different distances, depending on the atmospheric turbulence which characterizes the mixing of radioactive materials in the atmosphere; - atmospheric stability range; - the height of mixture stratum; - the type and intensity of precipitations. The choice of the most adequate version of Gaussian model depends on the relation among the height where effluent emission is in progress, H (m), and the height at which the buildings influence the air motion, HB (m). There were defined three zones of distinct dispersion. This zones can have variable lengths

  4. Assessment of impact distances for particulate matter dispersion: A stochastic approach

    Energy Technology Data Exchange (ETDEWEB)

    Godoy, S.M.; Mores, P.L.; Santa Cruz, A.S.M. [CAIMI - Centro de Aplicaciones Informaticas y Modelado en Ingenieria, Universidad Tecnologica Nacional-Facultad Regional Rosario, Zeballos 1341-S2000 BQA Rosario, Santa Fe (Argentina); Scenna, N.J. [CAIMI - Centro de Aplicaciones Informaticas y Modelado en Ingenieria, Universidad Tecnologica Nacional-Facultad Regional Rosario, Zeballos 1341-S2000 BQA Rosario, Santa Fe (Argentina); INGAR - Instituto de Desarrollo y Diseno (Fundacion ARCIEN - CONICET), Avellaneda 3657, S3002 GJC Santa Fe (Argentina)], E-mail: nscenna@santafe-conicet.gov.ar

    2009-10-15

    It is known that pollutants can be dispersed from the emission sources by the wind, or settled on the ground. Particle size, stack height, topography and meteorological conditions strongly affect particulate matter (PM) dispersion. In this work, an impact distance calculation methodology considering different particulate sizes is presented. A Gaussian-type dispersion model for PM that handles size particles larger than 0.1 {mu}m is used. The model considers primary particles and continuous emissions. PM concentration distribution at every affected geographical point defined by a grid is computed. Stochastic uncertainty caused by the natural variability of atmospheric parameters is taken into consideration in the dispersion model by applying a Monte Carlo methodology. The prototype package (STRRAP) that takes into account the stochastic behaviour of atmospheric variables, developed for risk assessment and safe distances calculation [Godoy SM, Santa Cruz ASM, Scenna NJ. STRRAP SYSTEM - A software for hazardous materials risk assessment and safe distances calculation. Reliability Engineering and System Safety 2007;92(7):847-57] is enlarged for the analysis of the PM air dispersion. STRRAP computes distances from the source to every affected receptor in each trial and generates the impact distance distribution for each particulate size. In addition, a representative impact distance value to delimit the affected area can be obtained. Fuel oil stack effluents dispersion in Rosario city is simulated as a case study. Mass concentration distributions and impact distances are computed for the range of interest in environmental air quality evaluations (PM{sub 2.5}-PM{sub 10})

  5. Assessment of impact distances for particulate matter dispersion: A stochastic approach

    International Nuclear Information System (INIS)

    Godoy, S.M.; Mores, P.L.; Santa Cruz, A.S.M.; Scenna, N.J.

    2009-01-01

    It is known that pollutants can be dispersed from the emission sources by the wind, or settled on the ground. Particle size, stack height, topography and meteorological conditions strongly affect particulate matter (PM) dispersion. In this work, an impact distance calculation methodology considering different particulate sizes is presented. A Gaussian-type dispersion model for PM that handles size particles larger than 0.1 μm is used. The model considers primary particles and continuous emissions. PM concentration distribution at every affected geographical point defined by a grid is computed. Stochastic uncertainty caused by the natural variability of atmospheric parameters is taken into consideration in the dispersion model by applying a Monte Carlo methodology. The prototype package (STRRAP) that takes into account the stochastic behaviour of atmospheric variables, developed for risk assessment and safe distances calculation [Godoy SM, Santa Cruz ASM, Scenna NJ. STRRAP SYSTEM - A software for hazardous materials risk assessment and safe distances calculation. Reliability Engineering and System Safety 2007;92(7):847-57] is enlarged for the analysis of the PM air dispersion. STRRAP computes distances from the source to every affected receptor in each trial and generates the impact distance distribution for each particulate size. In addition, a representative impact distance value to delimit the affected area can be obtained. Fuel oil stack effluents dispersion in Rosario city is simulated as a case study. Mass concentration distributions and impact distances are computed for the range of interest in environmental air quality evaluations (PM 2.5 -PM 10 ).

  6. Dispersion relation and relative intensity for double-plasmon satellites

    International Nuclear Information System (INIS)

    Srivastava, K.S.; Shiv Singh; Harsh, O.K.

    1981-01-01

    An expression for the dispersion relation and the relative intensity of double-plasmon oscillations and satellites has been derived by extending the dispersion relation and the extended Bohm and Pines Hamiltonian to second order. The calculated value of the relative intensity of the double-plasmon satellite for Be agrees fairly well with the value observed experimentally by other workers. (orig.)

  7. Dielectric matrix, dynamical matrix and phonon dispersion in hcp transition metal scandium

    International Nuclear Information System (INIS)

    Singh, Joginder; Singh, Natthi; Prakash, S.

    1976-01-01

    Complete dielectric matrix is evaluated for hcp transition metal scandium using the non-interacting s- and d-band model. The local field corrections which are consequence of the non-diagonal part of the dielectric matrix are calculated explicitly. The free electron approximation is used for the s-electrons and the simple tight-binding approximation is used for the d-electrons. The theory developed by Singh and others is used to invert the dielectric matrix and the explicit expressions for the dynamical matrix are obtained. The phonon dispersion relations are investigated by using the renormalized Animalu transition metal model potential (TMMP) for bare ion potential. The contribution due to non-central forces which arise due to local fields is found to be 20%. The results are found in resonably good agreement with the experimental values. (author)

  8. Conformational changes of fibrinogen in dispersed carbon nanotubes

    Directory of Open Access Journals (Sweden)

    Park SJ

    2012-08-01

    Full Text Available Sung Jean Park,1 Dongwoo Khang21College of Pharmacy, Gachon University, Yeonsu-gu, Incheon, South Korea; 2School of Nano and Advanced Materials Science Engineering and Center for PRC and RIGET, Gyeongsang National University, Jinju, South KoreaAbstract: The conformational changes of plasma protein structures in response to carbon nanotubes are critical for determining the nanotoxicity and blood coagulation effects of carbon nanotubes. In this study, we identified that the functional intensity of carboxyl groups on carbon nanotubes, which correspond to the water dispersity or hydrophilicity of carbon nanotubes, can induce conformational changes in the fibrinogen domains. Also, elevation of carbon nanotube density can alter the secondary structures (ie, helices and beta sheets of fibrinogen. Furthermore, fibrinogen that had been in contact with the nanoparticle material demonstrated a different pattern of heat denaturation compared with free fibrinogen as a result of a variation in hydrophilicity and concentration of carbon nanotubes. Considering the importance of interactions between carbon nanotubes and plasma proteins in the drug delivery system, this study elucidated the correlation between nanoscale physiochemical material properties of carbon nanotubes and associated structural changes in fibrinogen.Keywords: carbon nanotubes, fibrinogen, nanotoxicity, conformational change, denaturation

  9. Curcumin β-D-Glucuronide Plays an Important Role to Keep High Levels of Free-Form Curcumin in the Blood.

    Science.gov (United States)

    Ozawa, Hitomi; Imaizumi, Atsushi; Sumi, Yoshihiko; Hashimoto, Tadashi; Kanai, Masashi; Makino, Yuji; Tsuda, Takanori; Takahashi, Nobuaki; Kakeya, Hideaki

    2017-01-01

    Curcumin, a polyphenol derived from the rhizome of the naturally occurring plant Curcuma longa, has various pharmacological actions such as antioxidant and anti-inflammatory effects. In this paper, we evaluated the role of its internal metabolite, curcumin β-D-glucuronide (curcumin monoglucuronide, CMG), by investigating curcumin kinetics and metabolism in the blood. Firstly, we orally administered highly bioavailable curcumin to rats to elucidate its kinetics, and observed not only the free-form of curcumin, but also, curcumin in a conjugated form, within the portal vein. We confirmed that curcumin is conjugated when it passes through the intestinal wall. CMG, one of the metabolites, was then orally administered to rats. Despite its high aqueous solubility compared to free-form curcumin, it was not well absorbed. In addition, CMG was injected intravenously into rats in order to assess its metabolic behavior in the blood. Interestingly, high levels of free-form curcumin, thought to be sufficiently high to be pharmacologically active, were observed. The in vivo antitumor effects of CMG following intravenous injection were then evaluated in tumor-bearing mice with the HCT116 human colon cancer cell line. The tumor volume within the CMG group was significantly less than that of the control group. Moreover, there was no significant loss of body weight in the CMG group compared to the control group. These results suggest that CMG could be used as an anticancer agent without the serious side effects that most anticancer agents have.

  10. Phonon dispersion relation in zircon, ZrSiO4 using inelastic neutron scattering at a pulsed neutron source

    International Nuclear Information System (INIS)

    Mittal, R.; Chaplot, S.L.; Parthasarathy, R.; Bull, M.J.; Harris, M.J.

    2000-01-01

    The coherent inelastic neutron scattering technique is used for the measurements of phonon dispersion relation in a geophysically important mineral zircon using PRISMA spectrometer as ISIS, UK. Lattice dynamical calculations of the phonon dispersion relation are carried out using a shell model. The one-phonon structure factors are calculated for selecting the Bragg points for the measurements and assignment of phonons to different branches. The calculations are in good agreement with the measured phonon dispersion relation. (author)

  11. Hormonal shifts and intensity of free radical oxidation in the blood of patients with facial nerve neuropathies

    Directory of Open Access Journals (Sweden)

    L. V. Govorova

    2010-01-01

    Full Text Available Pathochemical characteristic features of facial nerve neuropathy (FNN have been more accurately defined. Heterogeneous patochemical pattern of facial nerve neuropathy has been shown to be dependent on the severity of the disease, intensity of free radical oxidation processes, and hormonal status of the patient. We have found reliable distinctions in dynamics of free radical oxidation processes, and hormo-nal status in the blood of the patients with moderately severe and severe forms of facial nerve neuropathies. In facial nerve neuropathies we observed regulatory effects of cortisol and somatotropic hormone; in facial nerve neuropathywith moderate severity the hormones of thyroid group were seen to be switching off, falling out the processes regulating metabolism. Follicle stimulating hormone (FSH and luteinizing hormone (LH were found to have regulating effects, especially in the acute phase of the disease. Different dynamics of the hormones in patients with high and low free radical oxidation levels suggests that the oxidative stress intensity could be associated with regulatory effects of the hormones . The results of correlation analysis confirm the reliable distinctions in free radical oxidation characteristics andand cortisole levels, STH, FSH and LH levels.

  12. Achromatic and isochronous electron beam transport for tunable free electron lasers

    International Nuclear Information System (INIS)

    Bengtsson, J.; Kim, K.J.

    1991-09-01

    We have continued the study of a suitable electron beam transport line, which is both isochronous and achromatic, for the free electron laser being designed at Lawrence Berkeley Laboratory. A refined version of the beam transport optics is discussed that accommodates two different modes of FEL wavelength tuning. For the fine tuning involving a small change of the electron beam energy, sextupoles are added to cancel the leading nonlinear dispersion. For the main tuning involving the change of the undulator gap, a practical solution of maintaining the beam matching condition is presented. Calculation of the higher order aberrations is facilitated by a newly developed code. 11 refs., 4 figs., 3 tabs

  13. Advection and Taylor-Aris dispersion in rivulet flow

    Science.gov (United States)

    Al Mukahal, F. H. H.; Duffy, B. R.; Wilson, S. K.

    2017-11-01

    Motivated by the need for a better understanding of the transport of solutes in microfluidic flows with free surfaces, the advection and dispersion of a passive solute in steady unidirectional flow of a thin uniform rivulet on an inclined planar substrate driven by gravity and/or a uniform longitudinal surface shear stress are analysed. Firstly, we describe the short-time advection of both an initially semi-infinite and an initially finite slug of solute of uniform concentration. Secondly, we describe the long-time Taylor-Aris dispersion of an initially finite slug of solute. In particular, we obtain the general expression for the effective diffusivity for Taylor-Aris dispersion in such a rivulet, and discuss in detail its different interpretations in the special case of a rivulet on a vertical substrate.

  14. Free-breathing black-blood CINE fast-spin echo imaging for measuring abdominal aortic wall distensibility: a feasibility study

    Science.gov (United States)

    Lin, Jyh-Miin; Patterson, Andrew J.; Chao, Tzu-Cheng; Zhu, Chengcheng; Chang, Hing-Chiu; Mendes, Jason; Chung, Hsiao-Wen; Gillard, Jonathan H.; Graves, Martin J.

    2017-05-01

    The paper reports a free-breathing black-blood CINE fast-spin echo (FSE) technique for measuring abdominal aortic wall motion. The free-breathing CINE FSE includes the following MR techniques: (1) variable-density sampling with fast iterative reconstruction; (2) inner-volume imaging; and (3) a blood-suppression preparation pulse. The proposed technique was evaluated in eight healthy subjects. The inner-volume imaging significantly reduced the intraluminal artifacts of respiratory motion (p  =  0.015). The quantitative measurements were a diameter of 16.3  ±  2.8 mm and wall distensibility of 2.0  ±  0.4 mm (12.5  ±  3.4%) and 0.7  ±  0.3 mm (4.1  ±  1.0%) for the anterior and posterior walls, respectively. The cyclic cross-sectional distensibility was 35  ±  15% greater in the systolic phase than in the diastolic phase. In conclusion, we developed a feasible CINE FSE method to measure the motion of the abdominal aortic wall, which will enable clinical scientists to study the elasticity of the abdominal aorta.

  15. Statistical Physics of Colloidal Dispersions.

    Science.gov (United States)

    Canessa, E.

    changes of the depletion attraction with free polymer concentration. Chapter IV deals with the contributions of pairwise additive and volume dependent forces to the free energy of charge stabilized colloidal dispersions. To a first approximation the extra volume dependent contributions due to the chemical equilibrium and counterion-macroion coupling are treated in a one-component plasma approach. Added salt is treated as an ionized gas within the Debye-Huckel theory of electrolytes. In order to set this approach on a quantitative basis the existence of an equilibrium lattice with a small shear modulus is examined. Structural phase transitions in these systems are also analysed theoretically as a function of added electrolyte.

  16. Chromatographic profiles of blood plasma free oligosaccharides in patients with cardiovascular disease

    Directory of Open Access Journals (Sweden)

    I. U. Pismenetskaya

    2015-03-01

    approaches allowed predicting a range of glycan structures for each of the main peaks of HPLC profiles of plasma free oligosaccharides and managing ways for their future experimental analysis. In the case of cardiovascular disorders, HPLC profiles of FOS revealed a changing pattern of heterogeneity, depending on the severity of the disease. Three main enlarged glycan species in the netral fraction and one peak in the charged fraction distinguished the FOS of the patients from those of the healthy volunteers. It has been revealed that the neutral marker peaks were represented by polimannose glycans with 5–7 mannose residues and 1–2 residues of N-acetylglucosamine, and one of the major peaks of the charged fraction – by two-antennary complex N-glycan with two sialic acid residues. The study of free oligosaccharides of blood plasma is a new field of glycobiology allowing an evaluation of an organism state at the level of the cell organelle functional status and openning up broad prospects for finding early diagnostic and prognostic markers of cardiac insufficiency.

  17. Hyperglycemia (High Blood Glucose)

    Medline Plus

    Full Text Available ... Risk Test Lower Your Risk Healthy Eating Overweight Smoking High Blood Pressure Physical Activity High Blood Glucose ... Diabetes Meal Plans Create Your Plate Gluten Free Diets Meal Planning for Vegetarian Diets Cook with Heart- ...

  18. Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein

    Science.gov (United States)

    Chipot, Christophe; Rozanska, Xavier; Dixit, Surjit B.

    2005-11-01

    The usefulness of free-energy calculations in non-academic environments, in general, and in the pharmaceutical industry, in particular, is a long-time debated issue, often considered from the angle of cost/performance criteria. In the context of the rational drug design of low-affinity, non-peptide inhibitors to the SH2 domain of the pp60src tyrosine kinase, the continuing difficulties encountered in an attempt to obtain accurate free-energy estimates are addressed. free-energy calculations can provide a convincing answer, assuming that two key-requirements are fulfilled: (i) thorough sampling of the configurational space is necessary to minimize the statistical error, hence raising the question: to which extent can we sacrifice the computational effort, yet without jeopardizing the precision of the free-energy calculation? (ii) the sensitivity of binding free-energies to the parameters utilized imposes an appropriate parametrization of the potential energy function, especially for non-peptide molecules that are usually poorly described by multipurpose macromolecular force fields. Employing the free-energy perturbation method, accurate ranking, within ±0.7 kcal/mol, is obtained in the case of four non-peptide mimes of a sequence recognized by the pp60src SH2 domain.

  19. On the propagation of truncated localized waves in dispersive silica

    KAUST Repository

    Salem, Mohamed; Bagci, Hakan

    2010-01-01

    Propagation characteristics of truncated Localized Waves propagating in dispersive silica and free space are numerically analyzed. It is shown that those characteristics are affected by the changes in the relation between the transverse spatial

  20. Study of the determination method of the river dispersion coefficient

    International Nuclear Information System (INIS)

    Carvalho, M.A.G. de.

    1982-01-01

    An application of the method introduced by 'Fischer, H.B. - 1968 - Dispersion prediction in natural streams Journal of the Sanitary Engineering Division, ACSE, vol. 94 n 5A5. Proc. Paper 6169 pp 927-943.', for the calculation of the dispersion coefficient, based on Taylor's model is made. The aim is to develop a method which avoids the necessity of having an instantaneous impulse at the entrance section (1st section) of the system being measured. The dispersion coefficient is determined by curve fitting the experimental response in the 2nd secton and that obtained with the model by means of the non-linear least-squares method. The same method is applied with the residence time distribution function. The theoretical differences between these two function and their results are discussed. By adjusting the two model parameters in all these calculations, the dispersion coefficient and the mean velocity are determined, simultaneously. A comparison between the moment's method and Fischer's formulation is also done using the same experimental data. (E.G.) [pt

  1. On the relationship between magnetostatic wave energy and dispersion characteristics in ferrite structures

    International Nuclear Information System (INIS)

    Vashkovsky, Anatolii V; Lock, Edwin H

    2011-01-01

    The energy and dispersion characteristics of a dipole spin wave in a ferrite-dielectric-metal structure are calculated. An analysis of spin wave dispersion characteristics with extreme points demonstrates how fundamental relationships among the propagation constant, phase and group velocities, Poynting vector, and power flux manifest themselves when the wavenumber changes near these points. A comparison of magnetostatic approximation results with calculations using Maxwell's equations shows the inadequacy of the magnetostatic approximation formulas currently used for calculating the Poynting vector and power flux of dipole spin waves. A correct alternative is proposed. (methodological notes)

  2. Implementation of a model of atmospheric dispersion and dose calculation in the release of radioactive effluents in the Nuclear Centre; Implementacion de un modelo de dispersion atmosferica y calculo de dosis en la liberacion de efluentes radiactivos en el Centro Nuclear

    Energy Technology Data Exchange (ETDEWEB)

    Cruz L, C. A.

    2015-07-01

    In the present thesis, the software DERA (Dispersion of Radioactive Effluents into the Atmosphere) was developed in order to calculate the equivalent dose, external and internal, associated with the release of radioactive effluents into the atmosphere from a nuclear facility. The software describes such emissions in normal operation, and not considering the exceptional situations such as accidents. Several tools were integrated for describing the dispersion of radioactive effluents using site meteorological information (average speed and wind direction and the stability profile). Starting with the calculation of the concentration of the effluent as a function of position, DERA estimates equivalent doses using a set of EPA s and ICRP s coefficients. The software contains a module that integrates a database with these coefficients for a set of 825 different radioisotopes and uses the Gaussian method to calculate the effluents dispersion. This work analyzes how adequate is the Gaussian model to describe emissions type -puff-. Chapter 4 concludes, on the basis of a comparison of the recommended correlations of emissions type -puff-, that under certain conditions (in particular with intermittent emissions) it is possible to perform an adequate description using the Gaussian model. The dispersion coefficients (σ{sub y} and σ{sub z}), that using the Gaussian model, were obtained from different correlations given in the literature. Also in Chapter 5 is presented the construction of a particular correlation using Lagrange polynomials, which takes information from the Pasquill-Gifford-Turner curves (PGT). This work also contains a state of the art about the coefficients that relate the concentration with the equivalent dose. This topic is discussed in Chapter 6, including a brief description of the biological-compartmental models developed by the ICRP. The software s development was performed using the programming language Python 2.7, for the Windows operating system (the

  3. Dispersions in Semi-Classical Dynamics

    International Nuclear Information System (INIS)

    Zielinska-Pfabe, M.; Gregoire, C.

    1987-01-01

    Dispersions around mean values of one-body observables are obtained by restoring classical many-body correlations in Vlasov and Landau-Vlasov dynamics. The method is applied to the calculation of fluctuations in mass, charge and linear momentum in heavy-ion collisions. Results are compared to those obtained by the Balian-Veneroni variational principle in semi-classical approximation

  4. Radioimmunoanalysis of delta-9-THC in blood by means of an 125I tracer

    International Nuclear Information System (INIS)

    Owens, S.M.; McBay, A.J.; Reisner, H.M.

    1982-01-01

    A radioimmunoassay for delta-9-THC in plasma, whole blood, or hemolyzed blood specimens has been presented. Samples and standards were diluted with methanol and centrifuged. An aliquot of the supernatant fluid was incubated with RIA buffer, 125 I-labeled delta-8-THC and rabbit anti-THC serum. Solid phase goat anti-rabbit immunoglobulins were added to separate bound from free THC. After centrifugation the supernatant fluid was aspirated and the radioactivity of the precipitate was counted in a gamma counter. The concentration of THC was calculated from a standard curve using the logit-log transformation of the average counts of duplicate tubes. The assay had several advantages. Methanol dilution gave better results than direct analysis. The 125 I-labeled THC had high specific activity and could be counted in a gamma counter. The immunological separation of antibody-bound THC from free THC was better than separation techniques using ammonium sulfate and activated charcoal. THC was determined in 0.1 ml of sample with a sensitivity of 1.5 ng/ml in plasma and 3.0 ng/ml in hemolyzed blood

  5. Repeatability of regional myocardial blood flow calculation in 82Rb PET imaging

    International Nuclear Information System (INIS)

    Knešaurek, Karin; Machac, Josef; Zhang, Zhuangyu

    2009-01-01

    We evaluated the repeatability of the calculation of myocardial blood flow (MBF) at rest and pharmacological stress, and calculated the coronary flow reserve (CFR) utilizing 82 Rb PET imaging. The aim of the research was to prove high repeatability for global MBF and CFR values and good repeatability for regional MBF and CFR values. The results will have significant impact on cardiac PET imaging in terms of making it more affordable and increasing its use. 12 normal volunteers were imaged at rest and during pharmacological stress, with 2220 MBq of 82 Rb each. A GE Advance PET system was used to acquire dynamic 50-frame studies. MBF was calculated with a 2-compartmental model using a modified PMOD program (PMOD; University Hospital Zurich, Zurich, Switzerland). Two differential equations, describing a 2-compartmental model, were solved by numerical integration and using Levenberg-Marquardt's method for fitting data. The PMOD program defines 16 standard segments and calculates myocardial flow for each segment, as well as average septal, anterior, lateral, inferior and global flow. Repeatability was evaluated according to the method of Bland and Altman. Global rest and stress MBF, as well as global CFR, showed very good repeatability. No significant differences were found between the paired resting global MBF (0.63 ± 0.13 vs. 0.64 ± 0.13 mL/min/g; mean difference, -1.0% ± 2.6%) and the stress global MBF (1.37 ± 0.23 vs. 1.37 ± 0.24; mean difference, 0.1% ± 2.3%). Global CFR was highly reproducible (2.25 ± 0.56 vs. 2.22 ± 0.54, P = not statistically significant; mean difference, 1.3% ± 14.3%). Repeatability coefficients for global rest MBF were 0.033 (5.2%) and stress MBF 0.062 (4.5%) mL/min/g. Regional rest and stress MBF and CFR have shown good reproducibility. The average per sector repeatability coefficients for rest MBF were 0.056 (8.5%) and stress MBF 0.089 (6.3%) mL/min/g, and average repeatability coefficient for CFR was 0.25 (10.6%). The results

  6. THE WHITE BLOOD ANCESTOR?

    OpenAIRE

    M.Arulmani; V.R.Hema Latha

    2014-01-01

    This scientific research article focus that “Red colour blood” of human shall be considered as the 3rd generation Blood and the Human on origin shall be considered having white colour Blood. The white colour blood of human Ancestor shall be considered composed of only ions of Photon, Electron, Proton and free from Hydrogen, Carbon, Nitrogen, Ozone.

  7. Surface characterization and free thyroid hormones response of chemically modified poly(ethylene terephthalate) blood collection tubes

    Science.gov (United States)

    Jalali Dil, Ebrahim; Kim, Samuel C.; Saffar, Amir; Ajji, Abdellah; Zare, Richard N.; Sattayapiwat, Annie; Esguerra, Vanessa; Bowen, Raffick A. R.

    2018-06-01

    The surface chemistry and surface energy of chemically modified polyethylene terephthalate (PET) blood collection tubes (BCTs) were studied and the results showed a significant increase in hydrophilicity and polarity of modified PET surface. The surface modification created nanometer-sized, needle-like asperities through molecular segregation at the surface. The surface dynamics of the modified PET was examined by tracking its surface properties over a 280-day period. The results showed surface rearrangement toward a surface with lower surface energy and fewer nanometer-sized asperities. Thromboelastography (TEG) was used to evaluate and compare the thrombogenicity of the inner walls of various types of BCTs. The TEG tracings and data from various types of BCTs demonstrated differences in the reactionand coagulation times but not in clot strength. The performance of the modified tubes in free triiodothyronine (FT3) and free thyroxine (FT4) hormone tests was examined, and it was found that the interference of modified PET tubes was negligible compared to that of commercially available PET BCTs.

  8. Self-action of few-cycle pulses in a dispersive medium

    International Nuclear Information System (INIS)

    Balakin, A. A.; Litvak, A. G.; Mironov, V. A.; Skobelev, S. A.

    2009-01-01

    Basing on the nonlinear wave equation as the reflection-free approximation, we study the self-focusing dynamics of laser pulses under rather general assumptions about media dispersion. The methods for qualitative investigation of the self-action dynamics of ultrashort pulses are developed. It is shown that a new effect here is steepening of the longitudinal pulse profile, which is determined by the dependence of group velocity on the amplitude. Results of numerical simulation in media without dispersion and with anomalous dispersion confirm the conclusion about outrunning formation of a shock wave during pulse self-focusing. The formation of a power spectrum of the field, which is characteristic for a shock wave, is retained also when medium ionization is taken into account. In the case of a normal-dispersion medium, nonlinear dispersion leads to a violation of the symmetry in the longitudinal splitting of the pulse in the process of self-focusing. The possibility of tuning of the optical-pulse frequency into the short-wave area is shown for the pulse self-action near the zero-dispersion point.

  9. Force-free thin flux tubes: Basic equations and stability

    International Nuclear Information System (INIS)

    Zhugzhda, Y.D.

    1996-01-01

    The thin flux tube approximation is considered for a straight, symmetrical, force-free, rigidly rotating flux tube. The derived set of equations describes tube, body sausage, and Alfveacute charn wave modes and is valid for any values of Β. The linear waves and instabilities of force-free flux tubes are considered. The comparison of approximate and exact solutions for an untwisted, nonrotating flux tube is performed. It is shown that the approximate and exact dispersion equations coincides, except the 20% discrepancy of sausage frequencies. An effective cross section is proposed to introduce the removal of this discrepancy. It makes the derived approximation correct for the force-free thin flux tube dynamics, except the detailed structure of radial eigenfunction. The dispersion of Alfveacute charn torsional waves in a force-free tubes appears. The valve effect of one directional propagation of waves in rotating twisted tube is revealed. The current and rotational sausage instabilities of a force-free, thin flux tube are considered. copyright 1996 American Institute of Physics

  10. Chromatic dispersion of liquid crystal infiltrated capillary tubes and photonic crystal fibers

    DEFF Research Database (Denmark)

    Rasmussen, Per Dalgaard; Lægsgaard, Jesper; Bang, Ole

    2006-01-01

    We consider chromatic dispersion of capillary tubes and photonic crystal fibers infiltrated with liquid crystals. A perturbative scheme for inclusion of material dispersion of both liquid crystal and the surrounding waveguide material is derived. The method is used to calculate the chromatic...

  11. ATMOSPHERIC DISPERSION COEFFICIENTS & RADIOLOGICAL & TOXICOLOGICAL EXPOSURE METHODOLOGY FOR USE IN TANK FARMS

    Energy Technology Data Exchange (ETDEWEB)

    SANDGREN, K.R.

    2005-03-03

    This report presents the atmospheric dispersion coefficients used in Tank Farm safety analyses. The current revision also includes atmospheric dispersion coefficients used for analyses of the Demonstration Bulk Vitrification System. The basic equations for calculating radiological and toxicological exposures are also included.

  12. Blood culture results from healthy captive and free-ranging elasmobranchs.

    Science.gov (United States)

    Mylniczenko, Natalie D; Harris, Brigita; Wilborn, Rachel E; Young, Forrest A

    2007-09-01

    Blood culture is a diagnostic tool used in confirming bacterial disease in teleostean and elasmobranch fishes. Unlike teleosts, elasmobranchs have a normal microflora in multiple organs, but their blood has generally been considered to be sterile. In regular exams of elasmobranchs conducted at a public aquarium, occasional blood samples have tested positive on culture. This finding prompted a blood culture survey of healthy captive and wild elasmobranchs (sharks and stingrays), which showed that 26.7% of all animals were positive. Stingrays alone showed a 50% occurrence of positive blood cultures, although the total number of animals was low and freshwater species were included in this number. When elasmobranchs other than stingrays were evaluated according to metabolic category, pelagic animals had a higher percentage of positive cultures than nonpelagic animals (38.7% versus 13.9%). These results indicate that a single positive blood culture without other corroborating diagnostics is not sufficient to confirm septicemia in elasmobranchs.

  13. Calculation and optimization of focusing electrostatic field for experiment on measurement of free neutron lifetime

    International Nuclear Information System (INIS)

    Chernyshov, V.S.; Kalebin, S.M.; Ivanov, R.N.; Pershukov, A.P.; Artamonov, V.S.

    1989-01-01

    Optimal sizes of the proton detector focusing system used in the experiment on determination of life-time of a free neutron are calculated. Angles of proton incidence on the plane of the detector window don't exceed 27 deg. Distances which protons fly along the neutron beam axis before they appear in the detector is less 4.3 cm. Analysis of proton trajectories an investigation of focusing system stability during transverse oscillations of a neutron beam permits to choose necessary width of the proton counter window by means of which all protons run to recording volume. 10 refs.; 8 figs

  14. Identification of parameters for superconducting generators having free or fixed outer rotor, based on tests and calculations

    International Nuclear Information System (INIS)

    Bratoljic, T.; Bischof, H.; Lorenzen, H.W.

    1988-01-01

    The generator, with its concentric and in part solid and conductive parts, is represented by a shell model, and the parameters of the system of equivalent windings are first obtained approximately using a two-dimensional analytical field calculation. The effect of the finite length, which is neglected in this field calculation, is taken into account by variation of the model geometry and material conductivity so that the Nyquist plots of the model impedances are optimally matched to those of the real system. The resulting machine model is checked and confirmed by comparing the simulation results with test measurements. It is further shown that an outer damper cylinder which is free to rotate independently provides significant mechanical relief of the shaft line during transient processes

  15. Calculation of the performance of the INS iron-free π√2 spectrometer as a spectrograph

    International Nuclear Information System (INIS)

    Fujioka, M.; Hirasawa, M.; Kawakami, H.

    1983-02-01

    The performance of the INS iron-free π√2 beta-ray spectrometer of the current-loop type is calculated with a view of using it as a spectrograph, i.e., in a multichannel mode with a position-sensitive proportional counter. For the momentum resolution of R = 0.01 and 0.1 % the usable momentum range as a spectrograph ( + epsilon + 0 ) and the line shapes on the focal plane are calculated. The transmission of the baffle is 0.025 and 0.13 % of 4π and the expected gain of data-collection efficiency over the single-channel mode is 140 and 40 for R = 0.01 and 0.1%, respectively. An effective tilting of the focal plane due to the entrance baffle is discussed as well as the problems with arrangement and testing of the position detector. (author)

  16. Correction for Delay and Dispersion Results in More Accurate Cerebral Blood Flow Ischemic Core Measurement in Acute Stroke.

    Science.gov (United States)

    Lin, Longting; Bivard, Andrew; Kleinig, Timothy; Spratt, Neil J; Levi, Christopher R; Yang, Qing; Parsons, Mark W

    2018-04-01

    This study aimed to assess how the ischemic core measured by perfusion computed tomography (CTP) was affected by the delay and dispersion effect. Ischemic stroke patients having CTP performed within 6 hours of onset were included. The CTP data were processed twice, generating standard cerebral blood flow (sCBF) and delay- and dispersion-corrected CBF (ddCBF), respectively. Ischemic core measured by the sCBF and ddCBF was then compared at the relative threshold core were used: acute diffusion-weighted imaging or 24-hour diffusion-weighted imaging in patients with complete recanalization. Difference of core volume between CTP and diffusion-weighted imaging was estimated by Mann-Whitney U test and limits of agreement. Patients were also classified into favorable and unfavorable CTP patterns. The imaging pattern classification by sCBF and ddCBF was compared by the χ 2 test; their respective ability to predict good clinical outcome (3-month modified Rankin Scale score) was tested in logistic regression. Fifty-five patients were included in this study. Median sCBF ischemic core volume was 38.5 mL (12.4-61.9 mL), much larger than the median core volume of 17.2 mL measured by ddCBF (interquartile range, 5.5-38.8; P core much closer to diffusion-weighted imaging core references, with the mean volume difference of -0.1 mL (95% limits of agreement, -25.4 to 25.2; P =0.97) and 16.7 mL (95% limits of agreement, -21.7 to 55.2; P core measurement on CTP. © 2018 American Heart Association, Inc.

  17. DEVELOPMENT OF SUSTAINED RELEASE TABLETS CONTAINING SOLID DISPERSIONS OF BACLOFEN

    Directory of Open Access Journals (Sweden)

    K. H. Janardhana

    2015-07-01

    Full Text Available Sustained release tablets containing solid dispersions granules of a poorly water soluble drug were prepared to investigate the controlled release of the drug. Baclofen was chosen because of its poor water solubility and short elimination half-life. Poloxamer 188 and PEG 6000 were used as solid dispersion carrier. Free flowing solid dispersion granules were prepared by adsorbing the melt of the drug and carriers onto the surface of an adsorbent, Carbopol 934P followed by direct compression with HPMC K4M and HPMC K100 to obtain an solid dispersion loaded sustained release tablets. FTIR studies confirmed that the compatibility of drug and carriers. Differential scanning calorimetry (DSC and X-ray diffraction (XRD revealed partially amorphous structures of the drug in solid dispersion granules. The solid dispersion granules dissolved completely within 30 min, which was much faster than that of pure drug baclofen. The sustained release of baclofen from the solid dispersion containing tablet was achieved for 2 h in gastric fluid (pH 1.2 and for up to 10 h in intestinal fluid (pH 6.8. A combination of solid dispersion techniques using adsorption and sustained release concepts is a promising approach to control the release rate of poorly water-soluble drugs.

  18. DEVELOPMENT OF SUSTAINED RELEASE TABLETS CONTAINING SOLID DISPERSIONS OF BACLOFEN

    Directory of Open Access Journals (Sweden)

    K. H. Janardhana

    2013-12-01

    Full Text Available Sustained release tablets containing solid dispersions granules of a poorly water soluble drug were prepared to investigate the controlled release of the drug. Baclofen was chosen because of its poor water solubility and short elimination half-life. Poloxamer 188 and PEG 6000 were used as solid dispersion carrier. Free flowing solid dispersion granules were prepared by adsorbing the melt of the drug and carriers onto the surface of an adsorbent, Carbopol 934P followed by direct compression with HPMC K4M and HPMC K100 to obtain an solid dispersion loaded sustained release tablets. FTIR studies confirmed that the compatibility of drug and carriers. Differential scanning calorimetry (DSC and X-ray diffraction (XRD revealed partially amorphous structures of the drug in solid dispersion granules. The solid dispersion granules dissolved completely within 30 min, which was much faster than that of pure drug baclofen. The sustained release of baclofen from the solid dispersion containing tablet was achieved for 2 h in gastric fluid (pH 1.2 and for up to 10 h in intestinal fluid (pH 6.8. A combination of solid dispersion techniques using adsorption and sustained release concepts is a promising approach to control the release rate of poorly water-soluble drugs.

  19. Dispersal and colonisation of plants in lowland streams: success rates and bottlenecks

    DEFF Research Database (Denmark)

    Riis, Tenna

    2008-01-01

    -rich lowland streams. Rather, I conclude that primary colonisation is the main constraint to regaining vegetation in lowland streams in general and in vegetation-free rehabilitated streams in particular. Therefore, if plant colonisation is a target for stream rehabilitation, it is important to enhance......Plant dispersal and colonisation, including rates of dispersal, retention, colonisation and survival of dispersed propagules (shoots and seeds), were studied in a 300-m stream reach in a macrophyte-rich lowland stream during one growing season. Relationships between colonisation processes...... and simple flow parameters were tested. Each fortnight during a growing season, the number of dispersed plant propagules and the number of new and lost plant colonisations since the last sampling day were recorded. The retention of dispersing shoots was tested on two occasions during the growing season...

  20. Theoretical Magnon Dispersion Curves for Gd

    DEFF Research Database (Denmark)

    Lindgård, Per-Anker; Harmon, B. N.; Freeman, A. J.

    1975-01-01

    The magnon dispersion curve of Gd metal has been determined from first principles by use of augmented-plane-wave energy bands and wave functions. The exchange matrix elements I(k⃗, k⃗′) between the 4f electrons and the conduction electrons from the first six energy bands were calculated under...

  1. Permeability and Dispersion Coefficients in Rocks with Fracture Network - 12140

    Energy Technology Data Exchange (ETDEWEB)

    Lee, C.K.; Htway, M.Z. [Handong Global University, 3 Namsong-ri, Heunghae-eub, Buk-gu, Pohang, Kyungbuk, 791-708 (Korea, Republic of); Yim, S.P. [Korea Atomic Energy Research Institute, P.O.Box 150, Yusong, Daejon, 305-600 (Korea, Republic of)

    2012-07-01

    Fluid flow and solute transport are considered for a rock medium with a fracture network with regard to the effective permeability and the dispersion coefficients. To investigate the effects of individual fractures a three-fracture system is chosen in which two are parallel and the third one connects the two at different angles. Specifically the micro-cell boundary-value problems(defined through multiple scale analysis) are solved numerically by using finite elements to calculate the permeability and dispersion coefficients. It is shown that the permeability depends significantly on the pattern of the fracture distribution and the dispersion coefficient is influenced by both the externally imposed pressure gradient (which also reflects the flow field) and the direction of the gradient of solute concentration on the macro-scale. From the calculations of the permeability and dispersion coefficients for solute in a rock medium with a fracture network the following conclusions are drawn. 1. The permeability of fractured medium depends on the primary orientation of the fracture network and is influenced by the connecting fractures in the medium. 2. The cross permeability, e.g., permeability in the direction normal to the direction of the external pressure gradient is rather insensitive to the orientation of the fracture network. 3. Calculation of permeability is most efficiently achieved with optimal discretization across individual fractures and is rather insensitive to the discretization along the fracture.. 4. The longitudinal dispersion coefficient Dxx of a fractured medium depends on both the macro-scale concentration gradient and the direction of the flow (pressure gradient). Hence both features must be considered when investigating solute transport in a fractured medium. (authors)

  2. Effects of dispersion on electromagnetic parameters of tape-helix Blumlein pulse forming line of accelerator

    International Nuclear Information System (INIS)

    Zhang, Y.; Liu, J.L.; Feng, J.H.

    2012-01-01

    In this paper, the tape-helix model is introduced in the field of intense electron beam accelerator to analyze the dispersion effects on the electromagnetic parameters of helical Blumlein pulse forming line (PFL). Work band and dispersion relation of the PFL are analyzed, and the normalized coefficients of spatial harmonics are calculated. Dispersion effects on the important electromagnetic parameters of PFL, such as phase velocity, slow-wave coefficient, electric length and pulse duration, are analyzed as the central topic. In the PFL, electromagnetic waves with different frequencies in the work band of PFL have almost the same phase velocity. When de-ionized water, transformer oil and air are used as the PFL filling dielectric, respectively, the pulse duration of the helical Blumlein PFL is calculated as 479.6 ns, 81.1 ns and 53.1 ns in order. Electromagnetic wave simulation and experiments are carried out to demonstrate the theoretical calculations of the electric length and pulse duration which directly describe the phase velocity and dispersion of the PFL. Simulation results prove the theoretical analysis and calculation on pulse duration. Experiment is carried out based on the tape-helix Blumlein PFL and magnetic switch system. Experimental results show that the pulse durations are tested as 460 ns, 79 ns and 49 ns in order when de-ionized water, transformer oil and air are used respectively. Experimental results basically demonstrate the theoretical calculations and the analyses of dispersion. (authors)

  3. Colloidal dispersions of maghemite nanoparticles produced by laser pyrolysis with application as NMR contrast agents

    Energy Technology Data Exchange (ETDEWEB)

    Veintemillas-Verdaguer, Sabino [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, 28049 Madrid (Spain); Morales, Maria del Puerto [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, 28049 Madrid (Spain); Bomati-Miguel, Oscar [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, 28049 Madrid (Spain); Bautista, Carmen [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, 28049 Madrid (Spain); Zhao, Xinqing [Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco, 28049 Madrid (Spain); Bonville, Pierre [CEA, CE Saclay, DSM/DRECAM/SPEC, 91191 Gif-Sur-Yvette (France); Alejo, Rigoberto Perez de [Universidad Complutense de Madrid, Unidad de RMN, Paseo Juan XXIII, 1, 28040 Madrid (Spain); Ruiz-Cabello, Jesus [Universidad Complutense de Madrid, Unidad de RMN, Paseo Juan XXIII, 1, 28040 Madrid (Spain); Santos, Martin [Hospital Universitario Puerta de Hierro, Servicio de Cirugia Experimental. C/San Martin de Porres 4, 28035 Madrid (Spain); Tendillo-Cortijo, Francisco J [Hospital Universitario Puerta de Hierro, Servicio de Cirugia Experimental. C/San Martin de Porres 4, 28035 Madrid (Spain); Ferreiros, Joaquin [Hospital Clinico de Madrid ' San Carlos' , Ciudad Universitaria, 28040 Madrid (Spain)

    2004-08-07

    Biocompatible magnetic dispersions have been prepared from {gamma}-Fe{sub 2}O{sub 3} nanoparticles (5 nm) synthesized by continuous laser pyrolysis of Fe(CO){sub 5} vapours. The feasibility of using these dispersions as magnetic resonance imaging (MRI) contrast agents has been analysed in terms of chemical structure, magnetic properties, {sup 1}H NMR relaxation times and biokinetics. The magnetic nanoparticles were dispersed in a strong alkaline solution in the presence of dextran, yielding stable colloids in a single step. The dispersions consist of particle-aggregates 25 nm in diameter measured using transmission electron microscope and a hydrodynamic diameter of 42 nm measured using photon correlation spectroscopy. The magnetic and relaxometric properties of the dispersions were of the same order of magnitude as those of commercial contrast agents produced using coprecipitation. However, these dispersions, when injected intravenously in rats at standard doses showed a mono-exponential blood clearance instead of a biexponential one, with a blood half-life of 7 {+-} 1 min. Furthermore, an important enhancement of the image contrast was observed after the injection, mainly located at the liver and the spleen of the rat. In conclusion, the laser pyrolysis technique seems to be a good alternative to the coprecipitation method for producing MRI contrast agents, with the advantage of being a continuous synthesis method that leads to very uniform particles capable of being dispersed and therefore transformed in a biocompatible magnetic liquid.

  4. Quasi-pions with temperature dependent dispersion relation

    International Nuclear Information System (INIS)

    Gorenstein, M.I.

    1995-01-01

    We construct the procedure to calculate thermodynamical functions for a system of quasi-particles with temperature dependent dispersion relation. Two models for the hot quasi-pion system are considered to illustrate the importance of thermodynamical self consistency requirements. 8 refs., 9 figs

  5. Dispersion interaction between an atom and linear molecule

    International Nuclear Information System (INIS)

    Carvalho, I.L. de

    1987-01-01

    The Jacobi-Csanak method is adapted to the calculation of the dipole-dipole, dipole-quadrupole, quadrupole-dipole, and quadrupole-quadrupole terms of the dispersion energy of an atom-linear molecule system. The angle-dependent parts of the Born amplitudes for the linear molecule are represented by real spherical harmonics. The dispersion energy is finite at all distances and reproduces the usual expression in the asymptotic region (R≥4.7 (angstrom)). In the intermediary region (2.4(angstrom) ≤ R [pt

  6. Worldwide policies on epilepsy and blood donation: a survey among blood services.

    Science.gov (United States)

    Kellens, A; De Buck, E; Emonds, M-P; Vandekerckhove, P; Lagae, L

    2018-02-01

    Epilepsy is a common neurological disorder characterized by the appearance of seizures. Often, epilepsy patients are temporarily or permanently excluded from blood donation. To gain a better understanding of the policies that are currently applied, we performed a survey among blood services. A cross-sectional, Web-based questionnaire using the online Questback tool was developed and distributed to 46 representatives of blood services worldwide. The questionnaire was composed of nine questions. A total of 27 respondents, representing blood services in 26 countries on five continents, participated in the survey. Current policies range from permanent acceptance over temporary exclusion to permanent exclusion. Rationales for these different policies are diverse. The majority of blood services (59·3%) apply temporary exclusion as their policy, though no consensus exists on the length of time that epilepsy patients have to be medication-free or seizure-free. None of the respondents could provide data about adverse events in epilepsy patients during the blood donation process. The results of this survey indicate a large discrepancy in policies applied worldwide. A lack of scientific evidence could be one of the underlying reasons. Therefore, it is of paramount importance to further research the potential risks for donors and recipients regarding blood donation by people with epilepsy. This can then serve as a base for evidence-based policymaking and lead to safer and more effective blood transfusion programmes. © 2018 International Society of Blood Transfusion.

  7. Calculation of absolute protein-ligand binding free energy using distributed replica sampling.

    Science.gov (United States)

    Rodinger, Tomas; Howell, P Lynne; Pomès, Régis

    2008-10-21

    Distributed replica sampling [T. Rodinger et al., J. Chem. Theory Comput. 2, 725 (2006)] is a simple and general scheme for Boltzmann sampling of conformational space by computer simulation in which multiple replicas of the system undergo a random walk in reaction coordinate or temperature space. Individual replicas are linked through a generalized Hamiltonian containing an extra potential energy term or bias which depends on the distribution of all replicas, thus enforcing the desired sampling distribution along the coordinate or parameter of interest regardless of free energy barriers. In contrast to replica exchange methods, efficient implementation of the algorithm does not require synchronicity of the individual simulations. The algorithm is inherently suited for large-scale simulations using shared or heterogeneous computing platforms such as a distributed network. In this work, we build on our original algorithm by introducing Boltzmann-weighted jumping, which allows moves of a larger magnitude and thus enhances sampling efficiency along the reaction coordinate. The approach is demonstrated using a realistic and biologically relevant application; we calculate the standard binding free energy of benzene to the L99A mutant of T4 lysozyme. Distributed replica sampling is used in conjunction with thermodynamic integration to compute the potential of mean force for extracting the ligand from protein and solvent along a nonphysical spatial coordinate. Dynamic treatment of the reaction coordinate leads to faster statistical convergence of the potential of mean force than a conventional static coordinate, which suffers from slow transitions on a rugged potential energy surface.

  8. Development of Bi-phase sodium-oxygen-hydrogen chemical equilibrium calculation program (BISHOP) using Gibbs free energy minimization method

    International Nuclear Information System (INIS)

    Okano, Yasushi

    1999-08-01

    In order to analyze the reaction heat and compounds due to sodium combustion, the multiphase chemical equilibrium calculation program for chemical reaction among sodium, oxygen and hydrogen is developed in this study. The developed numerical program is named BISHOP; which denotes Bi-Phase, Sodium - Oxygen - Hydrogen, Chemical Equilibrium Calculation Program'. Gibbs free energy minimization method is used because of the special merits that easily add and change chemical species, and generally deal many thermochemical reaction systems in addition to constant temperature and pressure one. Three new methods are developed for solving multi-phase sodium reaction system in this study. One is to construct equation system by simplifying phase, and the other is to expand the Gibbs free energy minimization method into multi-phase system, and the last is to establish the effective searching method for the minimum value. Chemical compounds by the combustion of sodium in the air are calculated using BISHOP. The Calculated temperature and moisture conditions where sodium-oxide and hydroxide are formed qualitatively agree with the experiments. Deformation of sodium hydride is calculated by the program. The estimated result of the relationship between the deformation temperature and pressure closely agree with the well known experimental equation of Roy and Rodgers. It is concluded that BISHOP can be used for evaluated the combustion and deformation behaviors of sodium and its compounds. Hydrogen formation condition of the dump-tank room at the sodium leak event of FBR is quantitatively evaluated by BISHOP. It can be concluded that to keep the temperature of dump-tank room lower is effective method to suppress the formation of hydrogen. In case of choosing the lower inflammability limit of 4.1 mol% as the hydrogen concentration criterion, formation reaction of sodium hydride from sodium and hydrogen is facilitated below the room temperature of 800 K, and concentration of hydrogen

  9. Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical-Molecular Mechanical Simulations of Proton Transfer in DNA.

    Science.gov (United States)

    Das, Susanta; Nam, Kwangho; Major, Dan Thomas

    2018-03-13

    In recent years, a number of quantum mechanical-molecular mechanical (QM/MM) enzyme studies have investigated the dependence of reaction energetics on the size of the QM region using energy and free energy calculations. In this study, we revisit the question of QM region size dependence in QM/MM simulations within the context of energy and free energy calculations using a proton transfer in a DNA base pair as a test case. In the simulations, the QM region was treated with a dispersion-corrected AM1/d-PhoT Hamiltonian, which was developed to accurately describe phosphoryl and proton transfer reactions, in conjunction with an electrostatic embedding scheme using the particle-mesh Ewald summation method. With this rigorous QM/MM potential, we performed rather extensive QM/MM sampling, and found that the free energy reaction profiles converge rapidly with respect to the QM region size within ca. ±1 kcal/mol. This finding suggests that the strategy of QM/MM simulations with reasonably sized and selected QM regions, which has been employed for over four decades, is a valid approach for modeling complex biomolecular systems. We point to possible causes for the sensitivity of the energy and free energy calculations to the size of the QM region, and potential implications.

  10. Scale-Dependent Solute Dispersion in Variably Saturated Porous Media

    Energy Technology Data Exchange (ETDEWEB)

    Rockhold, Mark L. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Zhang, Z. F. [Pacific Northwest National Lab. (PNNL), Richland, WA (United States); Bott, Yi-Ju [Pacific Northwest National Lab. (PNNL), Richland, WA (United States)

    2016-03-29

    This work was performed to support performance assessment (PA) calculations for the Integrated Disposal Facility (IDF) at the Hanford Site. PA calculations require defensible estimates of physical, hydraulic, and transport parameters to simulate subsurface water flow and contaminant transport in both the near- and far-field environments. Dispersivity is one of the required transport parameters.

  11. Closed form for two-photon free-free transition matrix elements

    Energy Technology Data Exchange (ETDEWEB)

    Karule, Erna E-mail: karule@latnet.lv

    2000-08-01

    Two-photon free-free transitions happen in the multiphoton ionization with more than one excess photon and in Bremsstrahlung. Up to now, the configuration space free-free transition amplitudes have not been written in closed form. We propose a modified Coulomb Green's function (CGF) Sturm ian expansion which allows one to obtain expressions for two-photon radial transition matrix elements in the closed form which are easy to continue analytically to calculate free-free transitions in H.

  12. Variational Approach to Enhanced Sampling and Free Energy Calculations

    Science.gov (United States)

    Valsson, Omar; Parrinello, Michele

    2014-08-01

    The ability of widely used sampling methods, such as molecular dynamics or Monte Carlo simulations, to explore complex free energy landscapes is severely hampered by the presence of kinetic bottlenecks. A large number of solutions have been proposed to alleviate this problem. Many are based on the introduction of a bias potential which is a function of a small number of collective variables. However constructing such a bias is not simple. Here we introduce a functional of the bias potential and an associated variational principle. The bias that minimizes the functional relates in a simple way to the free energy surface. This variational principle can be turned into a practical, efficient, and flexible sampling method. A number of numerical examples are presented which include the determination of a three-dimensional free energy surface. We argue that, beside being numerically advantageous, our variational approach provides a convenient and novel standpoint for looking at the sampling problem.

  13. Include dispersion in quantum chemical modeling of enzymatic reactions: the case of isoaspartyl dipeptidase.

    Science.gov (United States)

    Zhang, Hai-Mei; Chen, Shi-Lu

    2015-06-09

    The lack of dispersion in the B3LYP functional has been proposed to be the main origin of big errors in quantum chemical modeling of a few enzymes and transition metal complexes. In this work, the essential dispersion effects that affect quantum chemical modeling are investigated. With binuclear zinc isoaspartyl dipeptidase (IAD) as an example, dispersion is included in the modeling of enzymatic reactions by two different procedures, i.e., (i) geometry optimizations followed by single-point calculations of dispersion (approach I) and (ii) the inclusion of dispersion throughout geometry optimization and energy evaluation (approach II). Based on a 169-atom chemical model, the calculations show a qualitative consistency between approaches I and II in energetics and most key geometries, demonstrating that both approaches are available with the latter preferential since both geometry and energy are dispersion-corrected in approach II. When a smaller model without Arg233 (147 atoms) was used, an inconsistency was observed, indicating that the missing dispersion interactions are essentially responsible for determining equilibrium geometries. Other technical issues and mechanistic characteristics of IAD are also discussed, in particular with respect to the effects of Arg233.

  14. A comparison between highly resolved S-component observations and model calculations using force-free magnetic field extrapolations

    International Nuclear Information System (INIS)

    Seehafer, N.; Hildebrandt, J.; Krueger, A.; Akhmedov, Sh.; Gel'frejkh, G.B.

    1983-01-01

    Extensive model calculations of solar radio emission features were presented for the complex of solar active regions Hale No 16862, 16863, and 16864 on May 27, 1980 using force-free extrapolated magnetic fields with constant α and a treatment of radiative transfer of S-component emission. The photospheric magnetic field data were taken from magnetographic measurements whereas the required height distribution of temperature and electron density have been adopted from semi-empirical sunspot models based on recent X-, EUV-, optical, and radio observations. In contrast to the simpler magnetic field structure used in other studies, the complex source structure of the S-component emission is clearly represented by other characteristics. The results of the calculations are compared with the observations of the WRST (6 cm) and RATAN-600 (3.2 cm). (author)

  15. Optical sensor technology for a noninvasive continuous monitoring of blood components

    Science.gov (United States)

    Kraitl, Jens; Timm, Ulrich; Lewis, Elfed; Ewald, Hartmut

    2010-02-01

    NIR-spectroscopy and Photoplethysmography (PPG) is used for a measurement of blood components. The absorptioncoefficient of blood differs at different wavelengths. This fact is used to calculate the optical absorbability characteristics of blood which is yielding information about blood components like hemoglobin (Hb), carboxyhemoglobin (CoHb) and arterial oxygen saturation (SpO2). The measured PPG time signals and the ratio between the peak to peak pulse amplitudes are used for a measurement of these parameters. Hemoglobin is the main component of red blood cells. The primary function of Hb is the transport of oxygen from the lungs to the tissue and carbon dioxide back to the lungs. The Hb concentration in human blood is an important parameter in evaluating the physiological status of an individual and an essential parameter in every blood count. Currently, invasive methods are used to measure the Hb concentration, whereby blood is taken from the patient and subsequently analyzed. Apart from the discomfort of drawing blood samples, an added disadvantage of this method is the delay between the blood collection and its analysis, which does not allow real time patient monitoring in critical situations. A noninvasive method allows pain free continuous on-line patient monitoring with minimum risk of infection and facilitates real time data monitoring allowing immediate clinical reaction to the measured data.

  16. Accident consequence assessments with different atmospheric dispersion models

    International Nuclear Information System (INIS)

    Panitz, H.J.

    1989-11-01

    An essential aim of the improvements of the new program system UFOMOD for Accident Consequence Assessments (ACAs) was to substitute the straight-line Gaussian plume model conventionally used in ACA models by more realistic atmospheric dispersion models. To identify improved models which can be applied in ACA codes and to quantify the implications of different dispersion models on the results of an ACA, probabilistic comparative calculations with different atmospheric dispersion models have been performed. The study showed that there are trajectory models available which can be applied in ACAs and that they provide more realistic results of ACAs than straight-line Gaussian models. This led to a completely novel concept of atmospheric dispersion modelling in which two different distance ranges of validity are distinguished: the near range of some ten kilometres distance and the adjacent far range which are assigned to respective trajectory models. (orig.) [de

  17. Simulation of atmospheric dispersion of radionuclides using an Eulerian-Lagrangian modelling system.

    Science.gov (United States)

    Basit, Abdul; Espinosa, Francisco; Avila, Ruben; Raza, S; Irfan, N

    2008-12-01

    In this paper we present an atmospheric dispersion scenario for a proposed nuclear power plant in Pakistan involving the hypothetical accidental release of radionuclides. For this, a concept involving a Lagrangian stochastic particle model (LSPM) coupled with an Eulerian regional atmospheric modelling system (RAMS) is used. The atmospheric turbulent dispersion of radionuclides (represented by non-buoyant particles/neutral traces) in the LSPM is modelled by applying non-homogeneous turbulence conditions. The mean wind velocities governed by the topography of the region and the surface fluxes of momentum and heat are calculated by the RAMS code. A moving least squares (MLS) technique is introduced to calculate the concentration of radionuclides at ground level. The numerically calculated vertical profiles of wind velocity and temperature are compared with observed data. The results obtained demonstrate that in regions of complex terrain it is not sufficient to model the atmospheric dispersion of particles using a straight-line Gaussian plume model, and that by utilising a Lagrangian stochastic particle model and regional atmospheric modelling system a much more realistic estimation of the dispersion in such a hypothetical scenario was ascertained. The particle dispersion results for a 12 h ground release show that a triangular area of about 400 km(2) situated in the north-west quadrant of release is under radiological threat. The particle distribution shows that the use of a Gaussian plume model (GPM) in such situations will yield quite misleading results.

  18. Dispersion cancellation in a triple Laue interferometer

    International Nuclear Information System (INIS)

    Lemmel, Hartmut

    2014-01-01

    The concept of dispersion cancellation has been established in light optics to improve the resolution of interferometric measurements on dispersive media. Odd order dispersion cancellation allows to measure phase shifts without defocusing the interferometer due to wave packet displacements, while even order dispersion cancellation allows to measure time lags without losing resolution due to wave packet spreading. We report that either type of dispersion cancellation can be realized very easily in a triple Laue interferometer. Such interferometers are Mach–Zehnder interferometers based on Bragg diffraction, and are commonly used for neutrons and x-rays. Although the first x-ray interferometer was built nearly five decades ago, the feature of dispersion cancellation hasn't been recognized so far because the concept was hardly known in the neutron and x-ray community. However, it explains right away the surprising decoupling of phase shift and spatial displacement that we have discovered recently in neutron interferometry (Lemmel and Wagh 2010 Phys. Rev. A 82 033626). Furthermore, this article might inspire the light optics community to consider whether a triple Laue interferometer for laser light would be useful and feasible. We explain how dispersion cancellation works in neutron interferometry, and we describe the setup rigorously by solving the Schrödinger equation and by calculating the path integral. We point out, that the latter has to be evaluated with special care since in our setup the beam trajectory moves with respect to the crystal lattice of the interferometer. (paper)

  19. ORANGE JUICE AND BLOOD PRESSURE

    Directory of Open Access Journals (Sweden)

    M. F. VALIM

    2009-01-01

    Full Text Available

    Blood pressure is the force of blood against artery walls. It is measured in millimeters of mercury (mm Hg and recorded as two numbers: systolic pressure (as the heart contracts over diastolic pressure (as the heart relaxes between beats. High blood pressure (hypertension is defined as chronically elevated high blood pressure, with systolic blood pressure (SBP of 140 mm Hg or greater, and diastolic blood pressure (DBP of 90 mm Hg or greater. High blood pressure (HBP, smoking, abnormal blood lipid levels, obesity and diabetes are risk factors for coronary heart disease, the leading cause of death in the US. Lifestyle modifications such as engaging in regular physical activity, quitting smoking and eating a healthy diet (limiting intake of saturated fat and sodium and increasing consumption of fiber, fruits and vegetables are advocated for the prevention, treatment, and control of HBP. As multiple factors influence blood pressure, the effects of each factor are typically modest, particularly in normotensive subjects, yet the combined effects can be substantial. Nutrition plays an important role in influencing blood pressure. Orange juice should be included as part of any low sodium diet and/or any blood pressure reducing eating plan, as it is sodium free, fat-free and can help meet recommended levels of potassium intake that may contribute to lower BP.

  20. Effects of metal and 'magnetic wall' on the dispersion characteristic of magnetostatic waves

    International Nuclear Information System (INIS)

    Lock, Edwin H.; Vashkovsky, Anatoly V.

    2006-01-01

    The dispersion relation of magnetostatic waves tangentially magnetized to saturation ferrite film, with a 'magnetic wall' condition (tangential component of microwave magnetic field is equal to zero) on one of the film surface and with a metal condition on the opposite surface is analyzed. The dispersion characteristics show that unidirectional magnetostatic waves appear in this structure: they can transfer energy in one direction only and fundamentally cannot transfer energy in the opposite direction. The dispersion-free propagation of magnetostatic waves also is possible in the structure in a wide frequency interval

  1. Hydrogen sulfide and nitric oxide metabolites in the blood of free-ranging brown bears and their potential roles in hibernation

    DEFF Research Database (Denmark)

    Revsbech, Inge G; Shen, Xinggui; Chakravarti, Ritu

    2014-01-01

    inhibitors of mitochondrial respiration, hydrogen sulfide (H2S) and nitric oxide (NO), in winter-hibernating and summer-active free-ranging Scandinavian brown bears. We found that levels of sulfide metabolites were overall similar in summer-active and hibernating bears but their composition in the plasma...... differed significantly, with a decrease in bound sulfane sulfur in hibernation. High levels of unbound free sulfide correlated with high levels of cysteine (Cys) and with low levels of bound sulfane sulfur, indicating that during hibernation H2S, in addition to being formed enzymatically from the substrate...... Cys, may also be regenerated from its oxidation products, including thiosulfate and polysulfides. In the absence of any dietary intake, this shift in the mode of H2S synthesis would help preserve free Cys for synthesis of glutathione (GSH), a major antioxidant found at high levels in the red blood...

  2. A user's guide to the atmospheric dispersion module NECTAR-ATMOS

    International Nuclear Information System (INIS)

    Barker, C.D.

    1982-02-01

    The NECTAR environmental computer code has been developed to meet the increasing demand for comprehensive calculations of the radiological consequences due to atmospheric releases of radioactivity. The code contains five calculational modules and this report presents a user's guide to the atmospheric dispersion and individual dose evaluation module NECTAR-ATMOS. The mathematical models employed in NECTAR-ATMOS are briefly described and a complete specification of the input data required for the module is given. The program includes facilities for reading in the source terms, for specifying the atmospheric dispersion parameters, for identifying the dose calculations required and for controlling output from the program to lineprinters and to output utility files. Three sample cases are included in an appendix to demonstrate some of the different ways in which the program may be used and also to provide examples for the prospective user. (author)

  3. Faraday anomalous dispersion optical filters

    Science.gov (United States)

    Shay, T. M.; Yin, B.; Alvarez, L. S.

    1993-01-01

    The effect of Faraday anomalous dispersion optical filters on infrared and blue transitions of some alkali atoms is calculated. A composite system is designed to further increase the background noise rejection. The measured results of the solar background rejection and image quality through the filter are presented. The results show that the filter may provide high transmission and high background noise rejection with excellent image quality.

  4. Evaluation of material dispersion using a nanosecond optical pulse radiator.

    Science.gov (United States)

    Horiguchi, M; Ohmori, Y; Miya, T

    1979-07-01

    To study the material dispersion effects on graded-index fibers, a method for measuring the material dispersion in optical glass fibers has been developed. Nanosecond pulses in the 0.5-1.7-microm region are generated by a nanosecond optical pulse radiator and grating monochromator. These pulses are injected into a GeO(2)-P(2)0(5)-doped silica graded-index fiber. Relative time delay changes between different wavelengths are used to determine material dispersion, core glass refractive index, material group index, and optimum profile parameter of the graded-index fiber. From the measured data, the optimum profile parameter on the GeO(2)-P(2)O(5)-doped silica graded-index fiber could be estimated to be 1.88 at 1.27 microm of the material dispersion free wavelength region and 1.82 at 1.55 microm of the lowest-loss wavelength region in silica-based optical fiber waveguides.

  5. Enhancing the bioavailability of magnolol in rabbits using melting solid dispersion with polyvinylpyrrolidone.

    Science.gov (United States)

    Lin, Shiuan-Pey; Hou, Yu-Chi; Liao, Tzu-Yun; Tsai, Shang-Yuan

    2014-03-01

    Preparation of magnolol-loaded amorphous solid dispersion was investigated for improving the bioavailability. A solid dispersion of magnolol was prepared with polyvinylpyrrolidone K-30 (PVP) by melting method, and the physical properties were characterized by using differential scanning calorimetry, powder X-ray diffractometry, Fourier transformation-infrared spectroscopy and scanning electron microscope. In addition, dissolution test was also performed. Subsequently, the bioavailability of magnolol pure compound, its physical mixture and solid dispersion were compared in rabbits. The blood samples withdrawn via marginal ear vein at specific time points were assayed by HPLC method. Oral administration of the solid dispersion of magnolol with PVP significantly increased the systemic exposures of magnolol and magnolol sulfates/glucuronides by 80.1% and 142.8%, respectively, compared to those given with magnolol pure compound. Magnolol-loaded amorphous solid dispersion with PVP has demonstrated enhanced bioavailability of magnolol in rabbits.

  6. The complex dispersion relation of surface plasmon polaritons at gold/para-hexaphenylene interfaces

    DEFF Research Database (Denmark)

    Lemke, Christoph; Leißner, Till; Klick, Alwin

    2014-01-01

    Two-photon photoemission electron microscopy (2P-PEEM) is used to measure the real and imaginary part of the dispersion relation of surface plasmon polaritons at different interface systems. A comparison of calculated and measured dispersion data for a gold/vacuum interface demonstrates...

  7. Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A.

    Science.gov (United States)

    Maurer, Manuela; de Beer, Stephanie B A; Oostenbrink, Chris

    2016-04-15

    The periplasmic oligopeptide binding protein A (OppA) represents a well-known example of water-mediated protein-ligand interactions. Here, we perform free-energy calculations for three different ligands binding to OppA, using a thermodynamic integration approach. The tripeptide ligands share a high structural similarity (all have the sequence KXK), but their experimentally-determined binding free energies differ remarkably. Thermodynamic cycles were constructed for the ligands, and simulations conducted in the bound and (freely solvated) unbound states. In the unbound state, it was observed that the difference in conformational freedom between alanine and glycine leads to a surprisingly slow convergence, despite their chemical similarity. This could be overcome by increasing the softness parameter during alchemical transformations. Discrepancies remained in the bound state however, when comparing independent simulations of the three ligands. These difficulties could be traced to a slow relaxation of the water network within the active site. Fluctuations in the number of water molecules residing in the binding cavity occur mostly on a timescale larger than the simulation time along the alchemical path. After extensive simulations, relative binding free energies that were converged to within thermal noise could be obtained, which agree well with available experimental data.

  8. Stability studies of colloidal silica dispersions in binary solvent mixtures

    International Nuclear Information System (INIS)

    Bean, Keith Howard

    1997-01-01

    A series of monodispersed colloidal silica dispersions, of varying radii, has been prepared. These particles are hydrophilic in nature due to the presence of surface silanol groups. Some of the particles have been rendered hydrophobic by terminally grafting n-alkyl (C 18 ) chains to the surface. The stability of dispersions of these various particles has been studied in binary mixtures of liquids, namely (i) ethanol and cyclohexane, and (ii) benzene and n-heptane. The ethanol - cyclohexane systems have been studied using a variety of techniques. Adsorption excess isotherms have been established and electrophoretic mobility measurements have been made. The predicted stability of the dispersions from D.V.L.O. calculations is compared to the observed stability. The hydrophilic silica particles behave as predicted by the calculations, with the zeta potential decreasing and the van der Waals attraction increasing with increasing cyclohexane concentration. The hydrophobic particles behave differently than expected, and the stability as a function of solvent mixture composition does not show a uniform trend. The effect of varying the coverage of C 18 chains on the surface and the effect of trace water in the systems has also been investigated. Organophilic silica dispersions in benzene - n-heptane solvent mixtures show weak aggregation and phase separation into a diffuse 'gas-like' phase and a more concentrated 'liquid-like' phase, analogous to molecular condensation processes. Calculations of the van der Waals potential as a function of solvent mixture composition show good agreement with the observed stability. Determination of the number of particles in each phase at equilibrium allows the energy of flocculation to be determined using a simple thermodynamic relationship. Finally, the addition of an AB block copolymer to organophilic silica particles in benzene n-heptane solvent mixtures has been shown to have a marked effect on the dispersion stability. This stability

  9. The application of an eddy diffusivity model to the dispersion of radionuclides in the atmosphere and the calculation of cloud gamma exposure

    International Nuclear Information System (INIS)

    Maul, P.R.

    1981-05-01

    A model which has been applied successfully to the study of the mesoscale transport of sulphur compounds can be adapted for radionuclides released from nuclear power stations. Although more complicated than the conventional Gaussian plume models it has several important advantages including the better representation of dry deposition and the variation of dispersion parameters with height above the surface. Building entrainment can be included in a straightforward manner and an approximate method can be used to incorporate isotope-dependent deposition velocities. A new method of calculating cloud gamma exposure is described which is particularly suited to eddy diffusivity models. This model will be used as an alternative to Gaussian plume methods in the BNL safety code NECTAR. (author)

  10. A solution of the dispersion-convection equation of radial tracer transportation by the finite element variational method

    International Nuclear Information System (INIS)

    Hubert, J.

    1979-01-01

    The variational finite element method (of the Rayleigh-Ritz type) has been applied to solve the standard diffusion-convection equation of radial flow in a dispersive medium. It was shown that the imposing of the boundary condition ΔC/Δx = 0 (=null concentration gradient) introduced great errors in computation results. To remedy it this condition was imposed at the free end of the artifical domain. Its other end joined to the downstream boundary of the investigated domain. The results of calculations compared with the known analytical solutions of the parallel flow show their good accuracy. The method was used to discuss the applicability of the approximate analytical solutions of the radial flow. (author)

  11. Nonlinear theory of the free-electron laser

    International Nuclear Information System (INIS)

    Chian, A.C.-L.; Padua Brito Serbeto, A. de.

    1984-01-01

    A theory of Raman free-electron laser using a circularly polarized electromagnetic pump is investigated. Coupled wave equations that describe both linear and nonlinear evolution of stimulated Raman scattering are derived. The dispersion relation and the growth rate for the parametric instability are obtained. Nonlinear processes that may lead to saturation of the free-electron laser are discussed. (Author) [pt

  12. Surfactant-assisted dispersion of carbon nanotubes: mechanism of stabilization and biocompatibility of the surfactant

    Science.gov (United States)

    Singh, Raman Preet; Jain, Sanyog; Ramarao, Poduri

    2013-10-01

    Nanoparticles (NPs) are thermodynamically unstable system and tend to aggregate to reduce free energy. The aggregation property of NPs results in inhomogeneous exposure of cells to NPs resulting in variable cellular responses. Several types of surfactants are used to stabilize NP dispersions and obtain homogenous dispersions. However, the effects of these surfactants, per se, on cellular responses are not completely known. The present study investigated the application of Pluronic F68 (PF68) for obtaining stable dispersion of NPs using carbon nanotubes as model NPs. PF68-stabilized NP suspensions are stable for long durations and do not show signs of aggregation or settling during storage or after autoclaving. The polyethylene oxide blocks in PF68 provide steric hindrance between adjacent NPs leading to stable NP dispersions. Further, PF68 is biocompatible in nature and does not affect integrity of mitochondria, lysosomes, DNA, and nuclei. Also, PF68 neither induce free radical or cytokine production nor does it interfere with cellular uptake mechanisms. The results of the present study suggest that PF68-assisted dispersion of NPs produced suspensions, which are stable after autoclaving. Further, PF68 does not interfere with normal physiological functions suggesting its application in nanomedicine and nanotoxicity evaluation.

  13. Surfactant-assisted dispersion of carbon nanotubes: mechanism of stabilization and biocompatibility of the surfactant

    International Nuclear Information System (INIS)

    Singh, Raman Preet; Jain, Sanyog; Ramarao, Poduri

    2013-01-01

    Nanoparticles (NPs) are thermodynamically unstable system and tend to aggregate to reduce free energy. The aggregation property of NPs results in inhomogeneous exposure of cells to NPs resulting in variable cellular responses. Several types of surfactants are used to stabilize NP dispersions and obtain homogenous dispersions. However, the effects of these surfactants, per se, on cellular responses are not completely known. The present study investigated the application of Pluronic F68 (PF68) for obtaining stable dispersion of NPs using carbon nanotubes as model NPs. PF68-stabilized NP suspensions are stable for long durations and do not show signs of aggregation or settling during storage or after autoclaving. The polyethylene oxide blocks in PF68 provide steric hindrance between adjacent NPs leading to stable NP dispersions. Further, PF68 is biocompatible in nature and does not affect integrity of mitochondria, lysosomes, DNA, and nuclei. Also, PF68 neither induce free radical or cytokine production nor does it interfere with cellular uptake mechanisms. The results of the present study suggest that PF68-assisted dispersion of NPs produced suspensions, which are stable after autoclaving. Further, PF68 does not interfere with normal physiological functions suggesting its application in nanomedicine and nanotoxicity evaluation

  14. Surfactant-assisted dispersion of carbon nanotubes: mechanism of stabilization and biocompatibility of the surfactant

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Raman Preet, E-mail: ramanpreetsingh@hotmail.com [Evalueserve SEZ (Gurgaon) Pvt. Ltd. (India); Jain, Sanyog [National Institute of Pharmaceutical Education and Research, Centre for Pharmaceutical Nanotechnology, Department of Pharmaceutics (India); Ramarao, Poduri, E-mail: ramaraop@yahoo.com [Central University of Punjab, School of Basic and Applied Sciences (India)

    2013-10-15

    Nanoparticles (NPs) are thermodynamically unstable system and tend to aggregate to reduce free energy. The aggregation property of NPs results in inhomogeneous exposure of cells to NPs resulting in variable cellular responses. Several types of surfactants are used to stabilize NP dispersions and obtain homogenous dispersions. However, the effects of these surfactants, per se, on cellular responses are not completely known. The present study investigated the application of Pluronic F68 (PF68) for obtaining stable dispersion of NPs using carbon nanotubes as model NPs. PF68-stabilized NP suspensions are stable for long durations and do not show signs of aggregation or settling during storage or after autoclaving. The polyethylene oxide blocks in PF68 provide steric hindrance between adjacent NPs leading to stable NP dispersions. Further, PF68 is biocompatible in nature and does not affect integrity of mitochondria, lysosomes, DNA, and nuclei. Also, PF68 neither induce free radical or cytokine production nor does it interfere with cellular uptake mechanisms. The results of the present study suggest that PF68-assisted dispersion of NPs produced suspensions, which are stable after autoclaving. Further, PF68 does not interfere with normal physiological functions suggesting its application in nanomedicine and nanotoxicity evaluation.

  15. Gas chromatography in blood carbon monoxide monitoring

    Energy Technology Data Exchange (ETDEWEB)

    Drasche, H.; Funk, L.; Herbolsheimer, R.

    1975-05-01

    A description of a gas chromatography method for monitoring blood carboxyhaemoglobin (HbCO) levels in a very small quantity (100 mcl) of capillary blood: reagents and apparatus, procedures, calculation of results. To calculate HbCO content, an aliquot portion of water-diluted blood is saturated with CO; this saturation obviates the need to determine the haemoglobin or iron blood levels.

  16. Dispersant field testing : a review of procedures and considerations

    International Nuclear Information System (INIS)

    Fingas, M.F.

    2004-01-01

    The effectiveness of a dispersant is defined by the amount of oil that the dispersant puts into the water column compared to the amount of oil that was initially spilled. Effectiveness is generally determined visually in plumes of dispersed oil that are visible from ships and aircraft. This paper describes 25 specific issues and technical concerns regarding field testing of dispersant effectiveness. Recent field tests were reviewed and literature that relates to testing procedures was sited. The 25 factors that are important for the appropriate outcome of dispersant field experiments include: mass balance; proper controls; analytical method; differential plume movement; time lag and length of time followed; mathematics of calculation and integration; lower and upper limits of analytical methods; use of remote sensing; thickness measurement; behaviour of oil with surfactant content; surfactant stripping; tracking surface oil and dispersed oil; recovering surface oil; visibility of oil from the surface; background levels of hydrocarbons; fluorescence of dispersant; herding; emulsion breaking; application success; heterogeneity of slick and plume; deposition measurements; true analytical standards; effect of wind on dispersant and slick; dispersant run-off; and weathering of the oil. It was concluded that the most important factors are the ability to determine mass balance, use proper controls, analytical methods and to avoid procedures that give incorrect results. 34 refs., 4 tabs., 1 fig

  17. Ab initio calculation of the thermodynamic properties of InSb under intense laser irradiation

    International Nuclear Information System (INIS)

    Feng, ShiQuan; Cheng, XinLu; Zhao, JianLing; Zhang, Hong

    2013-01-01

    In this paper, phonon spectra of InSb at different electronic temperatures are presented. Based on the phonon dispersion relationship, we further perform a theoretical investigation of the thermodynamic properties of InSb under intense laser irradiation. The phonon entropy, phonon heat capacity, and phonon contribution to Helmholtz free energy and internal energy of InSb are calculated as functions of temperature at different electronic temperatures. The abrupt change in the phonon entropy- temperature curve from T e = 0.75 to 1.0 eV provides an indication of InSb undergoing a phase transition from solid to liquid. It can be considered as a collateral evidence of non-thermal melting for InSb under intense electronic excitation effect

  18. Ab initio calculation of the thermodynamic properties of InSb under intense laser irradiation

    Science.gov (United States)

    Feng, ShiQuan; Zhao, JianLing; Cheng, XinLu; Zhang, Hong

    2013-07-01

    In this paper, phonon spectra of InSb at different electronic temperatures are presented. Based on the phonon dispersion relationship, we further perform a theoretical investigation of the thermodynamic properties of InSb under intense laser irradiation. The phonon entropy, phonon heat capacity, and phonon contribution to Helmholtz free energy and internal energy of InSb are calculated as functions of temperature at different electronic temperatures. The abrupt change in the phonon entropy- temperature curve from Te = 0.75 to 1.0 eV provides an indication of InSb undergoing a phase transition from solid to liquid. It can be considered as a collateral evidence of non-thermal melting for InSb under intense electronic excitation effect.

  19. Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: dependence of results on simulation length.

    Science.gov (United States)

    Reddy, M Rami; Erion, Mark D

    2009-12-01

    Molecular dynamics (MD) simulations in conjunction with thermodynamic perturbation approach was used to calculate relative solvation free energies of five pairs of small molecules, namely; (1) methanol to ethane, (2) acetone to acetamide, (3) phenol to benzene, (4) 1,1,1 trichloroethane to ethane, and (5) phenylalanine to isoleucine. Two studies were performed to evaluate the dependence of the convergence of these calculations on MD simulation length and starting configuration. In the first study, each transformation started from the same well-equilibrated configuration and the simulation length was varied from 230 to 2,540 ps. The results indicated that for transformations involving small structural changes, a simulation length of 860 ps is sufficient to obtain satisfactory convergence. In contrast, transformations involving relatively large structural changes, such as phenylalanine to isoleucine, require a significantly longer simulation length (>2,540 ps) to obtain satisfactory convergence. In the second study, the transformation was completed starting from three different configurations and using in each case 860 ps of MD simulation. The results from this study suggest that performing one long simulation may be better than averaging results from three different simulations using a shorter simulation length and three different starting configurations.

  20. Computer modelling of contaminant migration in natural disperse media

    International Nuclear Information System (INIS)

    Kundas, S.P.; Gishkelyuk, I.A.; Khil'ko, O.S.

    2012-01-01

    The theoretical foundations for modeling of the contaminants migration in natural disperses media taking into account interconnected heat and moisture transport are developed. The calculation of mass transfer parameters based on adsorption isotherms of water and thermodynamic equations in the developed mathematical models. The artificial neural networks use to predict migration of contaminants in natural disperse media is proposed. The developed software package is presented and results of practical application of models and software are discussed. (authors)

  1. Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site

    Science.gov (United States)

    Dolenc, Jožica; Oostenbrink, Chris; Koller, Jože; van Gunsteren, Wilfred F.

    2005-01-01

    Molecular dynamics simulations have been performed on netropsin in two different charge states and on distamycin binding to the minor groove of the DNA duplex d(CGCGAAAAACGCG)·d(CGCGTTTTTCGCG). The relative free energy of binding of the two non-covalently interacting ligands was calculated using the thermodynamic integration method and reflects the experimental result. From 2 ns simulations of the ligands free in solution and when bound to DNA, the mobility and the hydrogen-bonding patterns of the ligands were studied, as well as their hydration. It is shown that even though distamycin is less hydrated than netropsin, the loss of ligand–solvent interactions is very similar for both ligands. The relative mobilities of the ligands in their bound and free forms indicate a larger entropic penalty for distamycin when binding to the minor groove compared with netropsin, partially explaining the lower binding affinity of the distamycin molecule. The detailed structural and energetic insights obtained from the molecular dynamics simulations allow for a better understanding of the factors determining ligand–DNA binding. PMID:15687382

  2. Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site.

    Science.gov (United States)

    Dolenc, Jozica; Oostenbrink, Chris; Koller, Joze; van Gunsteren, Wilfred F

    2005-01-01

    Molecular dynamics simulations have been performed on netropsin in two different charge states and on distamycin binding to the minor groove of the DNA duplex d(CGCGAAAAACGCG).d(CGCGTTTTTCGCG). The relative free energy of binding of the two non-covalently interacting ligands was calculated using the thermodynamic integration method and reflects the experimental result. From 2 ns simulations of the ligands free in solution and when bound to DNA, the mobility and the hydrogen-bonding patterns of the ligands were studied, as well as their hydration. It is shown that even though distamycin is less hydrated than netropsin, the loss of ligand-solvent interactions is very similar for both ligands. The relative mobilities of the ligands in their bound and free forms indicate a larger entropic penalty for distamycin when binding to the minor groove compared with netropsin, partially explaining the lower binding affinity of the distamycin molecule. The detailed structural and energetic insights obtained from the molecular dynamics simulations allow for a better understanding of the factors determining ligand-DNA binding.

  3. Label-free in vivo optical micro-angiography imaging of cerebral capillary blood flow within meninges and cortex in mice with the skull left intact

    Science.gov (United States)

    Jia, Yali; Wang, Ruikang K.

    2011-03-01

    Abnormal microcirculation within meninges is common in many neurological diseases. There is a need for an imaging method that is capable of visualizing functional meningeal microcirculations alone, preferably decoupled from the cortical blood flow. Optical microangiography (OMAG) is a recently developed label-free imaging method capable of producing 3D images of dynamic blood perfusion within micro-circulatory tissue beds at an imaging depth up to ~2 mm, with an unprecedented imaging sensitivity to the blood flow at ~4 μm/s. In this study, we demonstrate the utility of ultra-high sensitive OMAG in imaging the detailed blood flow distributions, at a capillary level resolution, within meninges and cortex in mice with the cranium left intact. The results indicate that OMAG can be a valuable tool for the study of meningeal circulations.

  4. Oxidative Stability of Dispersions Prepared from Purified Marine Phospholipid and the Role of α-Tocopherol

    DEFF Research Database (Denmark)

    Lu, Henna Fung Sieng; Nielsen, Nina Skall; Baron, Caroline P.

    2012-01-01

    , respectively, during 32 days of storage at 2 °C. Nonenzymatic browning was investigated through measurement of Strecker aldehydes, color changes, and pyrrole content. Dispersions containing α-tocopherol or higher levels of purified marine PL showed a lower increment of volatiles after 32 days storage......The objective of this study was to investigate the oxidative stability of dispersions prepared from different levels of purified marine phospholipid (PL) obtained by acetone precipitation, with particular focus on the interaction between α-tocopherol and PL in dispersions. This also included...... the investigation of nonenzymatic browning in purified marine PL dispersions. Dispersions were prepared by high-pressure homogenizer. The oxidative and hydrolytic stabilities of dispersions were investigated by determination of hydroperoxides, secondary volatile oxidation products, and free fatty acids...

  5. 18F-FDG-labeled red blood cell PET for blood-pool imaging: preclinical evaluation in rats.

    Science.gov (United States)

    Matsusaka, Yohji; Nakahara, Tadaki; Takahashi, Kazuhiro; Iwabuchi, Yu; Nishime, Chiyoko; Kajimura, Mayumi; Jinzaki, Masahiro

    2017-12-01

    Red blood cells (RBCs) labeled with single-photon emitters have been clinically used for blood-pool imaging. Although some PET tracers have been introduced for blood-pool imaging, they have not yet been widely used. The present study investigated the feasibility of labeling RBCs with 18 F-2-deoxy-2-fluoro-D-glucose ( 18 F-FDG) for blood-pool imaging with PET. RBCs isolated from venous blood of rats were washed with glucose-free phosphate-buffered saline and labeled with 18 F-FDG. To optimize labeling efficiency, the effects of glucose deprivation time and incubation (labeling) time with 18 F-FDG were investigated. Post-labeling stability was assessed by calculating the release fraction of radioactivity and identifying the chemical forms of 18 F in the released and intracellular components of 18 F-FDG-labeled RBCs incubated in plasma. Just after intravenous injection of the optimized autologous 18 F-FDG-labeled RBCs, dynamic PET scans were performed to evaluate in vivo imaging in normal rats and intraabdominal bleeding models (temporary and persistent bleeding). The optimal durations of glucose deprivation and incubation (labeling) with 18 F-FDG were 60 and 30 min, respectively. As low as 10% of 18 F was released as the form of 18 F-FDG from 18 F-FDG-labeled RBCs after a 60-min incubation. Dynamic PET images of normal rats showed strong persistence in the cardiovascular system for at least 120 min. In the intraabdominal bleeding models, 18 F-FDG-labeled RBC PET visualized the extravascular blood clearly and revealed the dynamic changes of the extravascular radioactivity in the temporary and persistent bleeding. RBCs can be effectively labeled with 18 F-FDG and used for blood-pool imaging with PET in rats.

  6. Altered free radical metabolism in acute mountain sickness: implications for dynamic cerebral autoregulation and blood-brain barrier function

    DEFF Research Database (Denmark)

    Bailey, D M; Evans, K A; James, P E

    2008-01-01

    We tested the hypothesis that dynamic cerebral autoregulation (CA) and blood-brain barrier (BBB) function would be compromised in acute mountain sickness (AMS) subsequent to a hypoxia-mediated alteration in systemic free radical metabolism. Eighteen male lowlanders were examined in normoxia (21% O...... developed clinical AMS (AMS+) and were more hypoxaemic relative to subjects without AMS (AMS-). A more marked increase in the venous concentration of the ascorbate radical (A(*-)), lipid hydroperoxides (LOOH) and increased susceptibility of low-density lipoprotein (LDL) to oxidation was observed during...

  7. Effects of heme-PrP complex on cell-free conversion and peroxidase-linked immunodetection of prions in blood-based assays.

    Science.gov (United States)

    Soutyrine, Andrei; Yogasingam, Nishandan; Huang, Hongsheng; Mitchell, Gordon

    2015-08-01

    Prion protein (PrP) binding to natural and synthetic porphyrins has been previously demonstrated but the effects of endogenous heme interactions with PrP remain uncertain. This study investigated implications of this interaction in blood-based peroxidase-linked prion immunodetection and seeded conversion of cellular prion (PrP(C)) into disease associated form (PrP(Sc)). Heme binding to recombinant PrP(C) enhanced intrinsic peroxidase activity (POD) by 2.5-fold and POD inherent to denatured blood accounted for over 84% of luminol-based substrate oxidation in a prion immunodetection assay. An immuno-capture assay showed that 75-98% of blood POD was attributable to binding of PrP(C) with endogenous heme. Additionally, 10 μM heme inhibited (PPrP(C) to PrP(Sc) through the protein misfolding cycling amplification assay. We conclude that the observed effects can interfere with cell-free conversion and peroxidase-linked immunodetection of prions in blood-based assays. These results indicate that heme-PrP interactions could modulate intrinsic POD and protect PrP(C) from conversion into PrP(Sc). Crown Copyright © 2015. Published by Elsevier Ltd. All rights reserved.

  8. Liquid-liquid and liquid-solid phase separation and flocculation for a charged colloidal dispersion

    International Nuclear Information System (INIS)

    Lai, S.K.; Wu, K.L.

    2002-01-01

    We model the intercolloidal interaction by a hard-sphere Yukawa repulsion to which is added the long-range van der Waals attraction. In comparison with the Derjaguin-Landau-Verwey-Overbeek repulsion, the Yukawa repulsion explicitly incorporates the spatial correlations between colloids and small ions. As a result, the repulsive part can be expressed analytically and has a coupling strength depending on the colloidal volume fraction. By use of this two-body potential of mean force and in conjunction with a second-order thermodynamic perturbation theory, we construct the colloidal Helmholtz free energy and use it to calculate the thermodynamic quantities, pressure and chemical potential, needed in the determination of the liquid-liquid and liquid-solid phase diagrams. We examine, in an aqueous charged colloidal dispersion, the effects of the Hamaker constant and particle size on the conformation of a stable liquid-liquid phase transition calculated with respect to the liquid-solid coexistence phases. We find that there exists a threshold Hamaker constant or particle size whose value demarcates the stable liquid-liquid coexistence phases from their metastable counterparts. Applying the same technique and using the energetic criterion, we extend our calculations to study the flocculation phenomenon in aqueous charged colloids. Here, we pay due attention to determining the loci of a stability curve stipulated for a given temperature T 0 , and obtain the parametric phase diagram of the Hamaker constant vs the coupling strength or, at given surface potential, the particle size. By imposing T 0 to be the critical temperature T c , i.e., setting k B T 0 (=k B T c ) equal to a reasonable potential barrier, we arrive at the stability curve that marks the irreversible reversible phase transition. The interesting result is that there occurs a minimum size for the colloidal particles below (above) which the colloidal dispersion is driven to an irreversible (reversible) phase

  9. Inelastic Neutron Scattering Measurements of Phonon Dispersion Relations in Andalusite and Sillimanite, Al2SiO5

    International Nuclear Information System (INIS)

    Goel, P.

    2001-01-01

    This paper reports inelastic neutron scattering (INS) measurements of the phonon dispersion relations of the aluminum silicate minerals andalusite and sillimanite, Al 2 SiO 5 . The single crystal INS measurements were undertaken using the Triple-axis-spectrometer at the Dhruva reactor, Trombay for andalusite and at the Oak Ridge National Laboratory, USA for sillimanite. The phonon dispersion relations (upto 50 mev) along various high symmetry directions have been measured and have been analyzed on the basis of lattice dynamics shell model calculations. The calculated structure factors based on the model calculations were used as guides for planning these single crystal measurements and were used to identify regions in reciprocal space with large cross-sections. The calculated structure factors have been very useful in the planning, execution and analysis of the experimental data. The calculated phonon dispersion relations are found to be in good agreement with the measured data

  10. Meteorological uncertainty of atmospheric dispersion model results (MUD)

    International Nuclear Information System (INIS)

    Havskov Soerensen, J.; Amstrup, B.; Feddersen, H.

    2013-08-01

    The MUD project addresses assessment of uncertainties of atmospheric dispersion model predictions, as well as possibilities for optimum presentation to decision makers. Previously, it has not been possible to estimate such uncertainties quantitatively, but merely to calculate the 'most likely' dispersion scenario. However, recent developments in numerical weather prediction (NWP) include probabilistic forecasting techniques, which can be utilised also for long-range atmospheric dispersion models. The ensemble statistical methods developed and applied to NWP models aim at describing the inherent uncertainties of the meteorological model results. These uncertainties stem from e.g. limits in meteorological observations used to initialise meteorological forecast series. By perturbing e.g. the initial state of an NWP model run in agreement with the available observational data, an ensemble of meteorological forecasts is produced from which uncertainties in the various meteorological parameters are estimated, e.g. probabilities for rain. Corresponding ensembles of atmospheric dispersion can now be computed from which uncertainties of predicted radionuclide concentration and deposition patterns can be derived. (Author)

  11. Using self-consistent Gibbs free energy surfaces to calculate size distributions of neutral and charged clusters for the sulfuric acid-water binary system

    Science.gov (United States)

    Smith, J. A.; Froyd, K. D.; Toon, O. B.

    2012-12-01

    We construct tables of reaction enthalpies and entropies for the association reactions involving sulfuric acid vapor, water vapor, and the bisulfate ion. These tables are created from experimental measurements and quantum chemical calculations for molecular clusters and a classical thermodynamic model for larger clusters. These initial tables are not thermodynamically consistent. For example, the Gibbs free energy of associating a cluster consisting of one acid molecule and two water molecules depends on the order in which the cluster was assembled: add two waters and then the acid or add an acid and a water and then the second water. We adjust the values within the tables using the method of Lagrange multipliers to minimize the adjustments and produce self-consistent Gibbs free energy surfaces for the neutral clusters and the charged clusters. With the self-consistent Gibbs free energy surfaces, we calculate size distributions of neutral and charged clusters for a variety of atmospheric conditions. Depending on the conditions, nucleation can be dominated by growth along the neutral channel or growth along the ion channel followed by ion-ion recombination.

  12. Microparticles Containing Curcumin Solid Dispersion: Stability, Bioavailability and Anti-Inflammatory Activity.

    Science.gov (United States)

    Teixeira, C C C; Mendonça, L M; Bergamaschi, M M; Queiroz, R H C; Souza, G E P; Antunes, L M G; Freitas, L A P

    2016-04-01

    This work aimed at improving the solubility of curcumin by the preparation of spray-dried ternary solid dispersions containing Gelucire®50/13-Aerosil® and quantifying the resulting in vivo oral bioavailability and anti-inflammatory activity. The solid dispersion containing 40% of curcumin was characterised by calorimetry, infrared spectroscopy and X-ray powder diffraction. The solubility and dissolution rate of curcumin in aqueous HCl or phosphate buffer improved up to 3600- and 7.3-fold, respectively. Accelerated stability test demonstrated that the solid dispersion was stable for 9 months. The pharmacokinetic study showed a 5.5-fold increase in curcumin in rat blood plasma when compared to unprocessed curcumin. The solid dispersion also provided enhanced anti-inflammatory activity in rat paw oedema. Finally, the solid dispersion proposed here is a promising way to enhance curcumin bioavailability at an industrial pharmaceutical perspective, since its preparation applies the spray drying, which is an easy to scale up technique. The findings herein stimulate further in vivo evaluations and clinical tests as a cancer and Alzheimer chemoprevention agent.

  13. Highly dispersed spherical Bi3.25La0.75Ti3O12 nanocrystals via topotactic crystallization of aggregation-free gel particles from an effective inverse miniemulsion sol–gel approach

    International Nuclear Information System (INIS)

    Wang, Aijun; Zeng, Yanwei; Han, Longxiang; Ding, Chuan; Cao, Liangliang; Li, Rongjie

    2015-01-01

    Aggregation-free spherical lanthanum-doped bismuth titanate (Bi 3.25 La 0.75 Ti 3 O 12 , BLT) gel particles with an average size of about 150 nm were successfully obtained from an inverse miniemulsion sol–gel process, with Span-80 acting as surfactant, n-butanol as co-surfactant, cyclohexane as continuous phase, and submicro-droplets of aqueous solution containing Bi 3+ , La 3+ and Ti 4+ ions as dispersed phase, and then topotactically transformed into highly dispersed spherical BLT nanocrystals after an in situ crystallization at 600 °C for 8 h. It has been found that the BLT gel particles can be obtained via a moderate sol–gel reaction inside the miniemulsion droplets at 65 °C, but their morphology and aggregation degree are strongly affected by the relative amounts of Span-80 and n-butanol. The perfect spherical BLT gel particles with no aggregation can be achieved only under the condition of 3 wt% n-butanol relative to the mass of cyclohexane, with excessive amount of n-butanol leading to the formation of ill-gelled particles with irregular shapes, while insufficient addition of n-butanol resulting in terrible aggregation of gel particles. To understand the formation of aggregation-free spherical BLT gel particles, a tentative mechanism is proposed and discussed, which reveals that a well-coordinated oil–water interfacial film made up of Span-80 and n-butanol molecules and the appropriately enhanced evaporation of water from such interfaces should be responsible for the formation of aggregation-free spherical BLT gel particles. Graphical Abstract: Aggregation-free spherical BLT (Bi 3.25 La 0.75 Ti 3 O 12 ) gel particles can be prepared from an effective inverse miniemulsion sol–gel process, and subsequently topotactically transformed into spherical BLT nanocrystals through an in situ crystallization

  14. Juvenile Dispersal of Harpy Eagles (Harpia harpyja) in Ecuador

    OpenAIRE

    Urios, Vicente; Muñiz López, Ruth; Vidal-Mateo, Javier

    2017-01-01

    The movement ecology of Harpy Eagles (Harpia harpyja) is poorly known due to the difficulty observing this species. We studied the movements of two juvenile Harpy Eagles before and during dispersal using GPS satellite telemetry in the Reserva de Producción Faunística Cuyabeno, Ecuador. Both eagles were tagged at their respective nest tree. For each eagle, we calculated the daily distance moved and the distance from each recorded position to the nest. One eagle started dispersal during its 28t...

  15. Calculation of chemical elimination half-life from blood with an ongoing exposure source: the example of perfluorooctanoic acid (PFOA).

    Science.gov (United States)

    Russell, Mark H; Waterland, Robert L; Wong, Fiona

    2015-06-01

    Determination of the chemical clearance rate from human blood is a critical component of toxicokinetic exposure assessment. Analysis of temporal biomonitoring data without consideration of ongoing exposure results in calculation of apparent elimination half-life values that are longer than the intrinsic value. The intrinsic elimination half-life is solely a function of the rate of elimination while the apparent elimination half-life reflects the processes of both elimination and ongoing exposure. Confusion between intrinsic and apparent half-life values can lead to misinterpretation of biomonitoring data and can result in exaggerated predictions in subsequent modeling efforts. This work provides a review of the first-order equations that have been developed to calculate intrinsic and apparent half-life values and the potential bias that can result from confusing these two values. Published human biomonitoring data for perfluorooctanoic acid (PFOA) are analyzed using these equations to provide examples of low, medium and high bias in determination of the intrinsic elimination half-life from plasma or serum, the components of blood typically analyzed for PFOA. An approach is also provided to estimate the extent of exposure reduction that is indicated by declining longitudinal or cross-sectional biomonitoring data. Based on the evaluation methodology presented in this work, the intrinsic elimination half-life of PFOA in humans is 2.4years, representing the average of independent estimates of 2.5years (95% CI, 2.4-2.7) and 2.3years (95% CI, 2.1-2.4). The declining concentration of PFOA in blood of the general USA adult population represents an estimated exposure reduction of 20-30% over the period 1999-2008. Copyright © 2014 Elsevier Ltd. All rights reserved.

  16. Meteorological Uncertainty of atmospheric Dispersion model results (MUD)

    DEFF Research Database (Denmark)

    Havskov Sørensen, Jens; Amstrup, Bjarne; Feddersen, Henrik

    The MUD project addresses assessment of uncertainties of atmospheric dispersion model predictions, as well as possibilities for optimum presentation to decision makers. Previously, it has not been possible to estimate such uncertainties quantitatively, but merely to calculate the ‘most likely’ di...

  17. Highly dispersed spherical Bi3.25La0.75Ti3O12 nanocrystals via topotactic crystallization of aggregation-free gel particles from an effective inverse miniemulsion sol-gel approach

    Science.gov (United States)

    Wang, Aijun; Zeng, Yanwei; Han, Longxiang; Ding, Chuan; Cao, Liangliang; Li, Rongjie

    2015-09-01

    Aggregation-free spherical lanthanum-doped bismuth titanate (Bi3.25La0.75Ti3O12, BLT) gel particles with an average size of about 150 nm were successfully obtained from an inverse miniemulsion sol-gel process, with Span-80 acting as surfactant, n-butanol as co-surfactant, cyclohexane as continuous phase, and submicro-droplets of aqueous solution containing Bi3+, La3+ and Ti4+ ions as dispersed phase, and then topotactically transformed into highly dispersed spherical BLT nanocrystals after an in situ crystallization at 600 °C for 8 h. It has been found that the BLT gel particles can be obtained via a moderate sol-gel reaction inside the miniemulsion droplets at 65 °C, but their morphology and aggregation degree are strongly affected by the relative amounts of Span-80 and n-butanol. The perfect spherical BLT gel particles with no aggregation can be achieved only under the condition of 3 wt% n-butanol relative to the mass of cyclohexane, with excessive amount of n-butanol leading to the formation of ill-gelled particles with irregular shapes, while insufficient addition of n-butanol resulting in terrible aggregation of gel particles. To understand the formation of aggregation-free spherical BLT gel particles, a tentative mechanism is proposed and discussed, which reveals that a well-coordinated oil-water interfacial film made up of Span-80 and n-butanol molecules and the appropriately enhanced evaporation of water from such interfaces should be responsible for the formation of aggregation-free spherical BLT gel particles.

  18. Quantification of free and total bisphenol A and bisphenol B in human urine by dispersive liquid-liquid microextraction (DLLME) and heart-cutting multidimensional gas chromatography-mass spectrometry (MD-GC/MS).

    Science.gov (United States)

    Cunha, S C; Fernandes, J O

    2010-11-15

    A novel method combining dispersive liquid-liquid microextraction (DLLME) and heart-cutting multidimensional gas chromatography coupled to mass spectrometry was developed for the determination of free and total bisphenol A (BPA) and bisphenol B (BPB) in human urine samples. The DLLME procedure combines extraction, derivatization and concentration of the analytes into one step. Several important variables influencing the extraction efficiency and selectivity such as nature and volume of extractive and dispersive solvents as well as the amount of acetylating reagent were investigated. The temperature and time to hydrolyze BPA and BPB conjugates with a β-glucuronidase and sulfatase enzyme preparation were also studied. Under the optimized conditions good efficiency extraction (71-93%) and acceptable total DLLME yields (56-77%) were obtained for both analytes. Matrix-matched calibration curves were linear with correlation coefficients higher than 0.996 in the range level 0.1-5 μg/l, and the relative standard deviations (%RSD) were lower than 20% (n=6). The limits of detection were 0.03 and 0.05 μg/l for BPA and BPB, respectively. The applicability of the proposed method for determining urinary free and total BPA and BPB was assessed by analyzing the human urine of a group of 20 volunteers. Free BPA was detected in 45% of the sample whereas total BPA was detected in 85% of the samples at concentrations ranging between 0.39 and 4.99 μg/l. BPB was detected in conjugated form in two samples. Copyright © 2010 Elsevier B.V. All rights reserved.

  19. Maternal dietary free or bound fructose diversely influence developmental programming of lipogenesis.

    Science.gov (United States)

    Yuruk, Armagan Aytug; Nergiz-Unal, Reyhan

    2017-12-01

    Maternal dietary choices throughout preconception, pregnancy, and lactation irreversibly affect the development of fetal tissues and organs, known as fetal programming. Recommendations tend to emphasize reducing added sugars. However, the impact of maternal dietary free or bound fructose in added sugars on developmental programming of lipogenesis is unknown. Virgin Sprague-Dawley rats were randomly divided into five groups. Rats were given feed and plain water (control) or water containing maltodextrin (vehicle), fructose, high-fructose corn syrup (HFCS) containing 55% fructose, sucrose (20% w/v) for 12 weeks before mating and throughout the pregnancy and lactation periods. Body weight, water, and feed intake were measured throughout the study. At the end of the lactation period, blood was drawn to determine the fasting levels of glucose, insulin, triglycerides, and non-esterified fatty acids (NEFA) in blood. Triglycerides and acetyl Co-A Carboxylase-1 (ACC1) levels in livers were analyzed, and insulin resistance was calculated. The energy intake of dams in the HFCS group was higher than in the fructose group, while weight gain was less in the HFCS group than in the fructose group. HFCS resulted in greater insulin resistance in dams, whereas free fructose had a robust effect on the fetal programming of insulin resistance. Free fructose and HFCS in the maternal diet increased blood and liver triglycerides and NEFA content in pups. Furthermore, fructose and HFCS exposure increased phosphorylated ACC1 as compared to maltodextrin and control, indicating greater fatty acid synthesis in pups and dams. Different types of added sugar in the maternal diet have different metabolic effects on the developmental programming of lipogenesis. Consequently, high fructose intake via processed foods may increase the risk for chronic diseases, and free fructose might contribute to developmental programming of chronic diseases more than bound fructose.

  20. Exercise: A Drug-Free Approach to Lowering High Blood Pressure

    Science.gov (United States)

    ... your blood pressure low, you need to keep exercising on a regular basis. It takes about one to three months for regular exercise to have an impact on your blood pressure. The benefits last only as long as you continue to ...

  1. Calculation of particulate dispersion in a design-basis tornadic storm from Westinghouse PFDL, Cheswick, Pennsylvania

    International Nuclear Information System (INIS)

    Pepper, D.W.

    1978-07-01

    A three-dimensional numerical model is used to calculate ground-level air concentration and deposition (due to precipitation scavenging) after a hypothetical tornado strike at the Westinghouse Plutonium Fuel Development Laboratory (PFDL) at Cheswick, Pennsylvania. Plutonium particles less than 20 μm in diameter are assumed to be lifted into the tornadic storm cell by the vortex. The rotational characteristics of the tornadic storm are embedded within the larger mesoscale flow of the storm system. The design-basis translational wind values are based on probabilities associated with existing records of tornado strikes in the vicinity of the plant site. Turbulence exchange coefficients are based on empirical values deduced from experimental data in severe storms and from theoretical assumptions obtained from the literature. The method of moments is used to incorporate subgrid-scale resolution of the concentration within a grid cell volume. This method is a quasi-Lagrangian scheme which minimizes numerical error associated with advection. In all case studies, the effects of updrafts and downdrafts, coupled with scavenging of the particulates by precipitation, account for most of the material being deposited within 20-45 km downwind of the plant site. Ground-level isopleths in the x-y plane show that most of the material is deposited behind and slightly to the left of the centerline trajectory of the storm. Approximately 5% of the material is dispersed into the stratosphere and anvil section of the storm

  2. Extended Adaptive Biasing Force Algorithm. An On-the-Fly Implementation for Accurate Free-Energy Calculations.

    Science.gov (United States)

    Fu, Haohao; Shao, Xueguang; Chipot, Christophe; Cai, Wensheng

    2016-08-09

    Proper use of the adaptive biasing force (ABF) algorithm in free-energy calculations needs certain prerequisites to be met, namely, that the Jacobian for the metric transformation and its first derivative be available and the coarse variables be independent and fully decoupled from any holonomic constraint or geometric restraint, thereby limiting singularly the field of application of the approach. The extended ABF (eABF) algorithm circumvents these intrinsic limitations by applying the time-dependent bias onto a fictitious particle coupled to the coarse variable of interest by means of a stiff spring. However, with the current implementation of eABF in the popular molecular dynamics engine NAMD, a trajectory-based post-treatment is necessary to derive the underlying free-energy change. Usually, such a posthoc analysis leads to a decrease in the reliability of the free-energy estimates due to the inevitable loss of information, as well as to a drop in efficiency, which stems from substantial read-write accesses to file systems. We have developed a user-friendly, on-the-fly code for performing eABF simulations within NAMD. In the present contribution, this code is probed in eight illustrative examples. The performance of the algorithm is compared with traditional ABF, on the one hand, and the original eABF implementation combined with a posthoc analysis, on the other hand. Our results indicate that the on-the-fly eABF algorithm (i) supplies the correct free-energy landscape in those critical cases where the coarse variables at play are coupled to either each other or to geometric restraints or holonomic constraints, (ii) greatly improves the reliability of the free-energy change, compared to the outcome of a posthoc analysis, and (iii) represents a negligible additional computational effort compared to regular ABF. Moreover, in the proposed implementation, guidelines for choosing two parameters of the eABF algorithm, namely the stiffness of the spring and the mass

  3. Surface free energy of CrN x films deposited using closed field unbalanced magnetron sputtering

    International Nuclear Information System (INIS)

    Sun, C.-C.; Lee, S.-C.; Dai, S.-B.; Fu, Y.-S.; Wang, Y.-C.; Lee, Y.-H.

    2006-01-01

    CrN x thin films have attracted much attention for semiconductor IC packaging molding dies and forming tools due to their excellent hardness, thermal stability and non-sticking properties (low surface free energy). However, few data has been published on the surface free energy (SFE) of CrN x films at temperatures in the range 20-170 deg. C. In this study CrN x thin films with CrN, Cr(N), Cr 2 N (and mixture of these phases) were prepared using closed field unbalanced magnetron sputtering at a wide range of Cr +2 emission intensity. The contact angles of water, di-iodomethane and ethylene glycol on the coated surfaces were measured at temperatures in the range 20-170 deg. C using a Dataphysics OCA-20 contact angle analyzer. The surface free energy of the CrN x films and their components (e.g., dispersion, polar) were calculated using the Owens-Wendt geometric mean approach. The influences of CrN x film surface roughness and microstructure on the surface free energy were investigated by atomic force microscopy (AFM) and X-ray diffraction (XRD), respectively. The experimental results showed that the lowest total SFE was obtained corresponding to CrN at temperature in 20 deg. C. This is lower than that of Cr(N), Cr 2 N (and mixture of these phases). The total SFE, dispersive SFE and polar SFE of CrN x films decreased with increasing surface temperature. The film roughness has an obvious effect on the SFE and there is tendency for the SFE to increase with increasing film surface roughness

  4. Photonic Band Structure of Dispersive Metamaterials Formulated as a Hermitian Eigenvalue Problem

    KAUST Repository

    Raman, Aaswath

    2010-02-26

    We formulate the photonic band structure calculation of any lossless dispersive photonic crystal and optical metamaterial as a Hermitian eigenvalue problem. We further show that the eigenmodes of such lossless systems provide an orthonormal basis, which can be used to rigorously describe the behavior of lossy dispersive systems in general. © 2010 The American Physical Society.

  5. Photonic Band Structure of Dispersive Metamaterials Formulated as a Hermitian Eigenvalue Problem

    KAUST Repository

    Raman, Aaswath; Fan, Shanhui

    2010-01-01

    We formulate the photonic band structure calculation of any lossless dispersive photonic crystal and optical metamaterial as a Hermitian eigenvalue problem. We further show that the eigenmodes of such lossless systems provide an orthonormal basis, which can be used to rigorously describe the behavior of lossy dispersive systems in general. © 2010 The American Physical Society.

  6. Correction factors for the NMi free-air ionization chamber for medium-energy x-rays calculated with the Monte Carlo method

    International Nuclear Information System (INIS)

    Grimbergen, T.W.M.; Dijk, E. van; Vries, W. de

    1998-01-01

    A new method is described for the determination of x-ray quality dependent correction factors for free-air ionization chambers. The method is based on weighting correction factors for mono-energetic photons, which are calculated using the Monte Carlo method, with measured air kerma spectra. With this method, correction factors for electron loss, scatter inside the chamber and transmission through the diaphragm and front wall have been calculated for the NMi free-air chamber for medium-energy x-rays for a wide range of x-ray qualities in use at NMi. The newly obtained correction factors were compared with the values in use at present, which are based on interpolation of experimental data for a specific set of x-ray qualities. For x-ray qualities which are similar to this specific set, the agreement between the correction factors determined with the new method and those based on the experimental data is better than 0.1%, except for heavily filtered x-rays generated at 250 kV. For x-ray qualities dissimilar to the specific set, differences up to 0.4% exist, which can be explained by uncertainties in the interpolation procedure of the experimental data. Since the new method does not depend on experimental data for a specific set of x-ray qualities, the new method allows for a more flexible use of the free-air chamber as a primary standard for air kerma for any x-ray quality in the medium-energy x-ray range. (author)

  7. Faraday anomalous dispersion optical tuners

    Science.gov (United States)

    Wanninger, P.; Valdez, E. C.; Shay, T. M.

    1992-01-01

    Common methods for frequency stabilizing diode lasers systems employ gratings, etalons, optical electric double feedback, atomic resonance, and a Faraday cell with low magnetic field. Our method, the Faraday Anomalous Dispersion Optical Transmitter (FADOT) laser locking, is much simpler than other schemes. The FADOT uses commercial laser diodes with no antireflection coatings, an atomic Faraday cell with a single polarizer, and an output coupler to form a compound cavity. This method is vibration insensitive, thermal expansion effects are minimal, and the system has a frequency pull in range of 443.2 GHz (9A). Our technique is based on the Faraday anomalous dispersion optical filter. This method has potential applications in optical communication, remote sensing, and pumping laser excited optical filters. We present the first theoretical model for the FADOT and compare the calculations to our experimental results.

  8. Renal blood flow using arterial spin labelling MRI and calculated filtration fraction in healthy adult kidney donors pre-nephrectomy and post-nephrectomy

    Energy Technology Data Exchange (ETDEWEB)

    Cutajar, Marica; Clark, Christopher A.; Gordon, Isky [University College London, Imaging and Biophysics Unit, Institute of Child Health, London (United Kingdom); Hilton, Rachel; Olsburgh, Jonathon [Renal Unit, Guy' s and St Thomas' NHS Foundation Trust, London (United Kingdom); Marks, Stephen D. [Great Ormond Street Hospital for Children NHS Foundation Trust, Department of Paediatric Nephrology, London (United Kingdom); Thomas, David L. [University College London, Department of Brain Repair and Rehabilitation, Institute of Neurology, London (United Kingdom); Banks, Tina [Great Ormond Street Hospital for Children NHS Foundation Trust, Department of Radiology, London (United Kingdom)

    2015-08-15

    Renal plasma flow (RPF) (derived from renal blood flow, RBF) and glomerular filtration rate (GFR) allow the determination of the filtration fraction (FF), which may have a role as a non-invasive renal biomarker. This is a hypothesis-generating pilot study assessing the effect of nephrectomy on renal function in healthy kidney donors. Eight living kidney donors underwent arterial spin labelling (ASL) magnetic resonance imaging (MRI) and GFR measurement prior to and 1 year after nephrectomy. Chromium-51 labelled ethylenediamine tetraacetic acid ({sup 51}Cr-EDTA) with multi-blood sampling was undertaken and GFR calculated. The RBF and GFR obtained were used to calculate FF. All donors showed an increase in single kidney GFR of 24 - 75 %, and all but two showed an increase in FF (-7 to +52 %) after nephrectomy. The increase in RBF, and hence RPF, post-nephrectomy was not as great as the increase in GFR in seven out of eight donors. As with any pilot study, the small number of donors and their relatively narrow age range are potential limiting factors. The ability to measure RBF, and hence RPF, non-invasively, coupled with GFR measurement, allows calculation of FF, a biomarker that might provide a sensitive indicator of loss of renal reserve in potential donors. (orig.)

  9. Renal blood flow using arterial spin labelling MRI and calculated filtration fraction in healthy adult kidney donors pre-nephrectomy and post-nephrectomy

    International Nuclear Information System (INIS)

    Cutajar, Marica; Clark, Christopher A.; Gordon, Isky; Hilton, Rachel; Olsburgh, Jonathon; Marks, Stephen D.; Thomas, David L.; Banks, Tina

    2015-01-01

    Renal plasma flow (RPF) (derived from renal blood flow, RBF) and glomerular filtration rate (GFR) allow the determination of the filtration fraction (FF), which may have a role as a non-invasive renal biomarker. This is a hypothesis-generating pilot study assessing the effect of nephrectomy on renal function in healthy kidney donors. Eight living kidney donors underwent arterial spin labelling (ASL) magnetic resonance imaging (MRI) and GFR measurement prior to and 1 year after nephrectomy. Chromium-51 labelled ethylenediamine tetraacetic acid ( 51 Cr-EDTA) with multi-blood sampling was undertaken and GFR calculated. The RBF and GFR obtained were used to calculate FF. All donors showed an increase in single kidney GFR of 24 - 75 %, and all but two showed an increase in FF (-7 to +52 %) after nephrectomy. The increase in RBF, and hence RPF, post-nephrectomy was not as great as the increase in GFR in seven out of eight donors. As with any pilot study, the small number of donors and their relatively narrow age range are potential limiting factors. The ability to measure RBF, and hence RPF, non-invasively, coupled with GFR measurement, allows calculation of FF, a biomarker that might provide a sensitive indicator of loss of renal reserve in potential donors. (orig.)

  10. Characterization of blood lipoproteins and validation of cholesterol and triacylglycerol assays for free-ranging polar bears (Ursus maritimus).

    Science.gov (United States)

    Whiteman, John P; Frank, Nicholas; Greller, Katie A; Harlow, Henry J; Ben-David, Merav

    2013-05-01

    Blood triacylglycerol (TG) and lipoproteins are important variables for evaluating nutritional status of wildlife, but measurements are often expensive and difficult. Performance of a small, portable blood analyzer intended for human medical diagnostics was evaluated in measuring these variables in plasma and serum from free-ranging polar bears (Ursus maritimus), which are experiencing nutritional stress related to sea ice loss. The analyzer accurately tracked changes in concentration of total cholesterol (Ctotal), cholesterol associated with high-density lipoprotein (CHDL), and TG during a validation protocol of diluting samples and spiking them with exogenous cholesterol and glycerol. Values of Ctotal and TG agreed well with values obtained by other methods (ultracentrifugation followed by colorimetric assays); agreement was variable for values of cholesterol associated with specific lipoproteins. Similar to a study of captive polar bears, ultracentrifugation methods revealed greater TG in very low-density lipoproteins than in low-density lipoprotein, which is unusual and merits additional study.

  11. Comparison of real-time reverse transcriptase polymerase chain reaction of peripheral blood mononuclear cells, serum and cell-free body cavity effusion for the diagnosis of feline infectious peritonitis.

    Science.gov (United States)

    Doenges, Stephanie J; Weber, Karin; Dorsch, Roswitha; Fux, Robert; Hartmann, Katrin

    2017-04-01

    Objectives Diagnosis of feline infectious peritonitis (FIP) remains challenging, especially in cats without effusions. The objective of this study was to evaluate the sensitivity and specificity of a real-time reverse transcriptase polymerase chain reaction (RT-PCR) detecting feline coronavirus (FCoV) RNA in peripheral blood mononuclear cells (PBMCs) and serum in comparison with the same real-time RT-PCR in cell-free body cavity effusion. Methods This prospective case-control study included 92 cats. Forty-three cats had a definitive diagnosis of FIP, established either by histopathological examination (n = 28) or by positive immunofluorescence staining of FCoV antigen in macrophages of effusions (n = 11), or by both methods (n = 4). Forty-nine control cats had other diseases but similar clinical signs. Real-time RT-PCR was performed on PBMCs of 37 cats (21 cats with FIP, 16 controls), on serum of 51 cats (26 cats with FIP, 25 controls) and on cell-free body cavity effusion of 69 cats (36 cats with FIP, 33 controls). Sensitivity, specificity, positive and negative predictive value, including 95% confidence intervals (CI), were calculated. Results Real-time RT-PCR of PBMCs, serum and cell-free body cavity effusion showed a specificity of 100% (95% CI 79.4-100% in PBMCs, 86.3-100% in serum, 89.4-100% in cell-free body cavity effusion) and a sensitivity of 28.6% (95% CI 11.3-52.2%) in PBMCs, 15.4% (95% CI 4.4-34.9%) in serum and 88.9% (95% CI 73.9-96.9%) in cell-free body cavity effusion to diagnose FIP. Conclusions and relevance Although it is known that RT-PCR can often provide false-positive results in healthy cats, this real-time RT-PCR was shown to be a specific tool for the diagnosis of FIP when applied in a clinical setting. Sensitivity in cell-free body cavity effusion was high but low in PBMCs and serum. PBMC samples showed a higher sensitivity than serum samples, and are therefore a better choice if no effusion is present.

  12. A new method to measure muscle protein synthesis in humans by endogenously introduced d9-leucine and using blood for precursor enrichment determination

    Science.gov (United States)

    Tran, Lee; Masters, Haley; Roust, Lori R; Katsanos, Christos S

    2015-01-01

    Enrichment from the easily accessible blood amino acid pool is commonly used as precursor enrichment to calculate rates of muscle protein fractional synthesis in relevant human studies in lieu of the less accessible muscle fluid amino acid pool. However, the accuracy of this approach depends largely on the extent to which there is low discrepancy in free amino acid enrichment between blood and muscle. Steady-state gradient (i.e., ratio) of amino acid enrichment between blood and muscle fluid in the basal state and in response to amino acid infusion were determined in five healthy subjects, and in association with two separate tracers: d9-leucine, introduced endogenously by the metabolism of d10-leucine (i.e., l-[2,3,3,4,5,5,5,6,6,6-2H10]leucine) infused in blood, and 13C6-phenylalanine introduced/infused in blood. The blood-to-muscle fluid amino acid enrichment ratio was lower (P enrichment introduced endogenously by intravenous infusion of d10-leucine provides a closer estimate of the muscle fluid amino acid enrichment, and its associated changes, than blood phenylalanine enrichment to calculate rates of muscle protein synthesis in humans. PMID:26243214

  13. [The influence of occupational lead exposure on transmural repolarization dispersion].

    Science.gov (United States)

    Zyśko, Dorota; Gajek, Jacek; Chlebda, Ewa; Mazurek, Walentyna

    2005-02-01

    The parts of QT interval: time from Q wave to the peak of T wave (QTp) representing the de- and repolarization of subepicardial layer and the time from the peak of T wave to its end (QTp-e) building the transmural dispersion of repolarization enable more exact assessment of repolarization period of the heart muscle. Occupational exposure to lead influences the electrophysiologic properties of the heart. The aim of our study was to assess the QTp and QTp-e interval in workers occupationally exposed to lead. The study was carried out in 22 copper smelters aged 41.8 +/- 8.7 years, occupationally exposed to lead. The control group consisted of 14 healthy men. In all studied subjects blood lead concentration (Pb) and the concentration of free protoporphyrins in erytrocytes were assessed. 24-hour ECG holter monitoring was done to study rhythm disturbances and the duration in lead CM5 of QT interval, QTp interval, RR interval preceding the assessed QT interval (pRR) during sleep, rest during the awake state and moderate daily activity. The QTp-e interval is the difference between the duration of QT and QTp interval. The duration of QTp and QTp-e in occupationally exposed workers and healthy persons did not differ significantly. These parameters were significantly lower in both groups during moderately physical activity comparing to the values during sleep. The QTp-e/ QTp ratio in occupationally exposed workers during night hours was significantly lower than during daily activity what was not the case in control persons. Occupational exposure to lead do not change significantly the transmural dispersion of repolarization. Occupational exposure to lead diminishes the QTp-e/QTp ratio during the night.

  14. Neutronic, thermal-hydraulics and safety calculations of a Miniplate Irradiation Device (MID) of dispersion type fuel elements; Calculos neutronicos, termo-hidraulicos e de seguranca de um dispositivo para Irradiacao de miniplacas (DIM) de elementos combustiveis tipo dispersao

    Energy Technology Data Exchange (ETDEWEB)

    Domingos, Douglas Borges

    2010-07-01

    Neutronic, thermal-hydraulics and accident analysis calculations were developed to estimate the safety of a Miniplate Irradiation Device (MID) to be placed in the IEA-R1 reactor core. The irradiation device is used to receive miniplates of U{sub 3}O{sub 8}-Al and U{sub 3}Si{sub 2}- Al dispersion fuels, LEU type (19.75 % {sup 235}U) with uranium densities of, respectively, 3.2 gU/cm{sup 3} and 4.8 gU/cm{sup 3}. The fuel miniplates will be irradiated to nominal {sup 235}U burnup levels of 50% and 80%, in order to qualify the above high-density dispersion fuels to be used in the Brazilian Multipurpose Reactor (RMB), now in the conception phase. For the neutronic calculation, the computer codes CITATION and 2DB were utilized. The computer code FLOW was used to calculate the coolant flow rate in the irradiation device, allowing the determination of the fuel miniplate temperatures with the computer model MTRCR-IEA-R1. A postulated Loss of Coolant Accident (LOCA) was analyzed with the computer codes LOSS and TEMPLOCA, allowing the calculation of the fuel miniplate temperatures after the reactor pool draining. The calculations showed that the irradiation should occur without adverse consequences in the IEA-R1 reactor. (author)

  15. Antenna entropy in plant photosystems does not reduce the free energy for primary charge separation.

    Science.gov (United States)

    Jennings, Robert C; Zucchelli, Giuseppe

    2014-12-01

    We have investigated the concept of the so-called "antenna entropy" of higher plant photosystems. Several interesting points emerge: 1. In the case of a photosystemwhich harbours an excited state, the “antenna entropy” is equivalent to the configurational (mixing) entropy of a thermodynamic canonical ensemble. The energy associated with this parameter has been calculated for a hypothetical isoenergetic photosystem, photosystem I and photosystem II, and comes out in the range of 3.5 - 8% of the photon energy considering 680 nm. 2. The “antenna entropy” seems to be a rather unique thermodynamic phenomenon, in as much as it does not modify the free energy available for primary photochemistry, as has been previously suggested. 3. It is underlined that this configurational (mixing) entropy, unlike heat dispersal in a thermal system, does not involve energy dilution. This points out an important difference between thermal and electronic energy dispersal. Copyright © 2014 Elsevier B.V. All rights reserved.

  16. Relating Structure to Efficiency in Surfactant-Free Polymer/Fullerene Nanoparticle-Based Organic Solar Cells.

    Science.gov (United States)

    Gärtner, Stefan; Clulow, Andrew J; Howard, Ian A; Gilbert, Elliot P; Burn, Paul L; Gentle, Ian R; Colsmann, Alexander

    2017-12-13

    Nanoparticle dispersions open up an ecofriendly route toward printable organic solar cells. They can be formed from a variety of organic semiconductors by using miniemulsions that employ surfactants to stabilize the nanoparticles in dispersion and to prevent aggregation. However, whenever surfactant-based nanoparticle dispersions have been used to fabricate solar cells, the reported performances remain moderate. In contrast, solar cells from nanoparticle dispersions formed by precipitation (without surfactants) can exhibit power conversion efficiencies close to those of state-of-the-art solar cells processed from blend solutions using chlorinated solvents. In this work, we use small-angle neutron scattering measurements and transient absorption spectroscopy to investigate why surfactant-free nanoparticles give rise to efficient organic solar cells. We show that surfactant-free nanoparticles comprise a uniform distribution of small semiconductor domains, similar to that of bulk-heterojunction films formed using traditional solvent processing. This observation differs from surfactant-based miniemulsion nanoparticles that typically exhibit core-shell structures. Hence, the surfactant-free nanoparticles already possess the optimum morphology for efficient energy conversion before they are assembled into the photoactive layer of a solar cell. This structural property underpins the superior performance of the solar cells containing surfactant-free nanoparticles and is an important design criterion for future nanoparticle inks.

  17. Comparison of numerical models for calculating dispersion from accidental releases of pollutants

    Energy Technology Data Exchange (ETDEWEB)

    Pepper, D W [Savannah River Lab., Aiken, SC; Cooper, R E; Baker, A J

    1982-01-01

    A modular, data-based system approach has been developed to facilitate computational simulation of multi-dimensional pollutant dispersion in atmospheric, steam, estuary, and groundwater applications. This system is used to assess effects of accidental releases of pollutants to the environment. Model sophistication ranges from simple statistical to complex three-dimensional numerical methods. The system used specifies desired degree of model sophistication from a terminal. The model used depends on the particular type of problem being solved, and on a basis of merit related to computer cost. The results of prediction for several model problems are presented.

  18. Mass dispersions in a time-dependent mean-field approach

    International Nuclear Information System (INIS)

    Balian, R.; Bonche, P.; Flocard, H.; Veneroni, M.

    1984-05-01

    Characteristic functions for single-particle (s.p.) observables are evaluated by means of a time-dependent variational principle, which involves a state and an observable as conjugate variables. This provides a mean-field expression for fluctuations of s.p. observables, such as mass dispersions. The result differs from TDHF, it requires only the use of existing codes, and it presents attractive theoretical features. First numerical tests are encouraging. In particular, a calculation for 16 O + 16 O provides a significant increase of the predicted mass dispersion

  19. The concentration of free amino acids in blood serum of dairy cows with primary ketosis.

    Science.gov (United States)

    Marczuk, J; Brodzki, P; Brodzki, A; Kurek, Ł

    2018-03-01

    Ketosis is a common condition found in the initial stages of lactation in high-yielding dairy cows. The major cause of ketosis is a negative energy balance. During the energy deficiency, proteolysis processes develop parallel to lipolysis. During proteolysis, muscle tissue can be used as a source of amino acid. To date, the participation of amino acids in gluconeogenesis (glucogenic amino acids) and ketogenesis (ketogenic amino acids) has not been determined in detail. This paper presents the study on determination of the parameters of protein and free amino acid metabolism in blood serum of dairy cows with primary ketosis compared to healthy cows. This study contributes to better understanding of the role of amino acids in pathogenesis of ketosis. A total of 30 cows, divided into two groups: experimental (15 cows with ketosis) and control (15 healthy cows), were included in the study. The concentrations of glucose, β-hydroxybutyrate, total protein, albumin, urea, and free amino acids were determined in peripheral blood. Statistically significantly higher concentrations of glutamine, glutamic acid, isoleucine (p≤0.001), and tyrosine (p≤0.05) were found in cows with primary ketosis compared to healthy cows. Significant decrease in the concentrations of asparagine, histidine, methionine, and serine (p≤0.001), alanine, leucine, lysine and proline (p≤0.05) was observed. Significant increase of total ketogenic and glucogenic amino acids (p≤0.05), and an increased ratio of total ketogenic and glucogenic amino acids to total amino acids (p≤0.001) were noted in cows with ketosis. In our study, the changes, in particular observed in amino acid concentration in cows with primary ketosis, indicate its intensive use in both ketogenesis and gluconeogenesis processes. Therefore, a detailed understanding of the role that amino acids play in gluconeogenesis and ketogenesis will improve ketosis diagnostics and monitoring the course of a ketosis episode. Perhaps, the

  20. Experimental research on dispersion parameters of ground water around the area of CIAE

    International Nuclear Information System (INIS)

    Yu Jun

    1993-01-01

    The dispersion are important parameters in modeling the migration of pollutant in the ground water. Due to the complexity of geological media, variant dispersion is expected according to the difference of the geological media. Three parts are included in physical simulation in the laboratory column, tracer experiment in the field and the prediction of dispersion using the stochastic model. Experimental results show that the dispersion obtained in the column are three orders of magnitude smaller than that obtained in the field. Using the field values of conductivity and stochastic theory, the calculated asymptotic longitudinal and lateral dispersion are 370 and 0.45 meters respectively and the correlation length is 400 meters approximately. Using the dispersion obtained from the formula in the paper can enhance the precision of the model prediction, the distance heeded to reach the Fick's dispersion is 6 km approximately

  1. On the propagation of truncated localized waves in dispersive silica

    KAUST Repository

    Salem, Mohamed

    2010-01-01

    Propagation characteristics of truncated Localized Waves propagating in dispersive silica and free space are numerically analyzed. It is shown that those characteristics are affected by the changes in the relation between the transverse spatial spectral components and the wave vector. Numerical experiments demonstrate that as the non-linearity of this relation gets stronger, the pulses propagating in silica become more immune to decay and distortion whereas the pulses propagating in free-space suffer from early decay and distortion. © 2010 Optical Society of America.

  2. ENDIX. A computer program to simulate energy dispersive X-ray and synchrotron powder diffraction diagrams

    International Nuclear Information System (INIS)

    Hovestreydt, E.; Karlsruhe Univ.; Parthe, E.; Benedict, U.

    1987-01-01

    A Fortran 77 computer program is described which allows the simulation of energy dispersive X-ray and synchrotron powder diffraction diagrams. The input consists of structural data (space group, unit cell dimensions, atomic positional and displacement parameters) and information on the experimental conditions (chosen Bragg angle, type of X-ray tube and applied voltage or operating power of synchrotron radiation source). The output consists of the normalized intensities of the diffraction lines, listed by increasing energy (in keV), and of an optional intensity-energy plot. The intensities are calculated with due consideration of the wave-length dependence of both the anomalous dispersion and the absorption coefficients. For a better agreement between observed and calculated spectra provision is made to optionally superimpose, on the calculated diffraction line spectrum, all additional lines such as fluorescence and emission lines and escape peaks. The different effects which have been considered in the simulation are discussed in some detail. A sample calculation of the energy dispersive powder diffraction pattern of UPt 3 (Ni 3 Sn structure type) is given. Warning: the user of ENDIX should be aware that for a successful application it is necessary to adapt the program to correspond to the actual experimental conditions. Even then, due to the only approximately known values of certain functions, the agreement between observed and calculated intensities will not be as good as for angle dispersive diffraction methods

  3. Utilities for high performance dispersion model PHYSIC

    International Nuclear Information System (INIS)

    Yamazawa, Hiromi

    1992-09-01

    The description and usage of the utilities for the dispersion calculation model PHYSIC were summarized. The model was developed in the study of developing high performance SPEEDI with the purpose of introducing meteorological forecast function into the environmental emergency response system. The procedure of PHYSIC calculation consists of three steps; preparation of relevant files, creation and submission of JCL, and graphic output of results. A user can carry out the above procedure with the help of the Geographical Data Processing Utility, the Model Control Utility, and the Graphic Output Utility. (author)

  4. A Study on the Correlation between Cord Blood Glucose Level and the Apgar Score.

    Science.gov (United States)

    Khan, Kalyan; Saha, Ashis Ranjan

    2013-02-01

    The study of the biochemical parameters of cord blood acts as a mirror, which usually reflects the neonatal status. The widely used system for the evaluation of a neonate is the Apgar score. There is no comprehensive published data which has established the association between the cord blood glucose level and the Apgar score. Similarly, there is also no well accepted reference range of the cord blood glucose level. The main objectives of the present study was to ascertain any adverse effects of an abnormal cord blood glucose level on the neonatal status and to find out a standard reference level of glucose in cord blood. The cord blood glucose estimation was done by using the glucose oxidase peroxidase method and the statistical analysis was performed by using the SPSS, version 16 software. In the present study, the cord blood glucose level was found to have no correlation with the Apgar scores which were calculated at both one minute and five minutes after birth. It was also found that for the foetus to be free from any obvious complication, the cord blood glucose level had to be around 87 mg/dl. The fluctuations in the maternal glucose levels are weakly associated with the glucose level in the cord blood.

  5. Dispersion Modeling Using Ensemble Forecasts Compared to ETEX Measurements.

    Science.gov (United States)

    Straume, Anne Grete; N'dri Koffi, Ernest; Nodop, Katrin

    1998-11-01

    Numerous numerical models are developed to predict long-range transport of hazardous air pollution in connection with accidental releases. When evaluating and improving such a model, it is important to detect uncertainties connected to the meteorological input data. A Lagrangian dispersion model, the Severe Nuclear Accident Program, is used here to investigate the effect of errors in the meteorological input data due to analysis error. An ensemble forecast, produced at the European Centre for Medium-Range Weather Forecasts, is then used as model input. The ensemble forecast members are generated by perturbing the initial meteorological fields of the weather forecast. The perturbations are calculated from singular vectors meant to represent possible forecast developments generated by instabilities in the atmospheric flow during the early part of the forecast. The instabilities are generated by errors in the analyzed fields. Puff predictions from the dispersion model, using ensemble forecast input, are compared, and a large spread in the predicted puff evolutions is found. This shows that the quality of the meteorological input data is important for the success of the dispersion model. In order to evaluate the dispersion model, the calculations are compared with measurements from the European Tracer Experiment. The model manages to predict the measured puff evolution concerning shape and time of arrival to a fairly high extent, up to 60 h after the start of the release. The modeled puff is still too narrow in the advection direction.

  6. The ground states of iron(III) porphines: role of entropy-enthalpy compensation, Fermi correlation, dispersion, and zero-point energies.

    Science.gov (United States)

    Kepp, Kasper P

    2011-10-01

    Porphyrins are much studied due to their biochemical relevance and many applications. The density functional TPSSh has previously accurately described the energy of close-lying electronic states of transition metal systems such as porphyrins. However, a recent study questioned this conclusion based on calculations of five iron(III) porphines. Here, we compute the geometries of 80 different electronic configurations and the free energies of the most stable configurations with the functionals TPSSh, TPSS, and B3LYP. Zero-point energies and entropy favor high-spin by ~4kJ/mol and 0-10kJ/mol, respectively. When these effects are included, and all electronic configurations are evaluated, TPSSh correctly predicts the spin of all the four difficult phenylporphine cases and is within the lower bound of uncertainty of any known theoretical method for the fifth, iron(III) chloroporphine. Dispersion computed with DFT-D3 favors low-spin by 3-53kJ/mol (TPSSh) or 4-15kJ/mol (B3LYP) due to the attractive r(-6) term and the shorter distances in low-spin. The very large and diverse corrections from TPSS and TPSSh seem less consistent with the similarity of the systems than when calculated from B3LYP. If the functional-specific corrections are used, B3LYP and TPSSh are of equal accuracy, and TPSS is much worse, whereas if the physically reasonable B3LYP-computed dispersion effect is used for all functionals, TPSSh is accurate for all systems. B3LYP is significantly more accurate when dispersion is added, confirming previous results. Copyright © 2011 Elsevier Inc. All rights reserved.

  7. DART model for irradiation-induced swelling of dispersion fuel elements including aluminum-fuel interaction

    International Nuclear Information System (INIS)

    Rest, J.; Hofman, G.L.

    1997-01-01

    The Dispersion Analysis Research Tool (DART) contains models for fission-gas-induced fuel swelling, interaction of fuel with the matrix aluminum, for the resultant reaction-product swelling, and for the calculation of the stress gradient within the fuel particle. The effects of an aluminide shell on fuel particle swelling are evaluated. Validation of the model is demonstrated by a comparison of DART calculations of fuel swelling of U 3 SiAl-Al and U 3 Si 2 -Al for various dispersion fuel element designs with the data

  8. Dispersion fuel for nuclear research facilities

    International Nuclear Information System (INIS)

    Kushtym, A.V.; Belash, M.M.; Zigunov, V.V.; Slabospitska, O.O.; Zuyok, V.A.

    2017-01-01

    Designs and process flow sheets for production of nuclear fuel rod elements and assemblies TVS-XD with dispersion composition UO_2+Al are presented. The results of fuel rod thermal calculation applied to Kharkiv subcritical assembly and Kyiv research reactor VVR-M, comparative characteristics of these fuel elements, the results of metallographic analyses and corrosion tests of fuel pellets are given in this paper

  9. The renal blood flow reserve in healthy humans and patients with atherosclerotic renovascular disease measured by positron emission tomography using [15O]H2O.

    Science.gov (United States)

    Päivärinta, Johanna; Koivuviita, Niina; Oikonen, Vesa; Iida, Hidehiro; Liukko, Kaisa; Manner, Ilkka; Löyttyniemi, Eliisa; Nuutila, Pirjo; Metsärinne, Kaj

    2018-06-11

    Microvascular function plays an important role in ARVD (atherosclerotic renovascular disease). RFR (renal flow reserve), the capacity of renal vasculature to dilate, is known to reflect renal microvascular function. In this pilot study, we assessed PET (positron emission tomography)-based RFR values of healthy persons and renal artery stenosis patients. Seventeen patients with ARVD and eight healthy subjects were included in the study. Intravenous enalapril 1 mg was used as a vasodilatant, and the maximum response (blood pressure and RFR) to it was measured at 40 min. Renal perfusion was measured by means of oxygen-15-labeled water PET. RFR was calculated as a difference of stress flow and basal flow and was expressed as percent [(stress blood flow - basal blood flow)/basal blood flow] × 100%. RFR of the healthy was 22%. RFR of the stenosed kidneys of bilateral stenosis patients (27%) was higher than that of the stenosed kidneys of unilateral stenosis patients (15%). RFR of the contralateral kidneys of unilateral stenosis patients was 21%. There was no difference of statistical significance between RFR values of ARVD subgroups or between ARVD subgroups and the healthy. In the stenosed kidneys of unilateral ARVD patients, stenosis grade of the renal artery correlated negatively with basal (p = 0.04) and stress flow (p = 0.02). Dispersion of RFR values was high. This study is the first to report [ 15 O]H 2 O PET-based RFR values of healthy subjects and ARVD patients in humans. The difference between RFR values of ARVD patients and the healthy did not reach statistical significance perhaps because of high dispersion of RFR values. [ 15 O]H 2 O PET is a valuable non-invasive and quantitative method to evaluate renal blood flow though high dispersion makes imaging challenging. Larger studies are needed to get more information about [ 15 O]H 2 O PET method in evaluation of renal blood flow.

  10. Meteorological uncertainty of atmospheric dispersion model results (MUD)

    Energy Technology Data Exchange (ETDEWEB)

    Havskov Soerensen, J.; Amstrup, B.; Feddersen, H. [Danish Meteorological Institute, Copenhagen (Denmark)] [and others

    2013-08-15

    The MUD project addresses assessment of uncertainties of atmospheric dispersion model predictions, as well as possibilities for optimum presentation to decision makers. Previously, it has not been possible to estimate such uncertainties quantitatively, but merely to calculate the 'most likely' dispersion scenario. However, recent developments in numerical weather prediction (NWP) include probabilistic forecasting techniques, which can be utilised also for long-range atmospheric dispersion models. The ensemble statistical methods developed and applied to NWP models aim at describing the inherent uncertainties of the meteorological model results. These uncertainties stem from e.g. limits in meteorological observations used to initialise meteorological forecast series. By perturbing e.g. the initial state of an NWP model run in agreement with the available observational data, an ensemble of meteorological forecasts is produced from which uncertainties in the various meteorological parameters are estimated, e.g. probabilities for rain. Corresponding ensembles of atmospheric dispersion can now be computed from which uncertainties of predicted radionuclide concentration and deposition patterns can be derived. (Author)

  11. Holographic analysis of dispersive pupils in space--time optics

    International Nuclear Information System (INIS)

    Calatroni, J.; Vienot, J.C.

    1981-01-01

    Extension of space--time optics to objects whose transparency is a function of the temporal frequency v = c/lambda is examined. Considering the effects of such stationary pupils on white light waves, they are called temporal pupils. It is shown that simultaneous encoding both in the space and time frequency domains is required to record pupil parameters. The space-time impulse response and transfer functions are calculated for a dispersive nonabsorbent material. An experimental method providing holographic recording of the dispersion curve of any transparent material is presented

  12. Holographic analysis of dispersive pupils in space--time optics

    Energy Technology Data Exchange (ETDEWEB)

    Calatroni, J.; Vienot, J.C.

    1981-06-01

    Extension of space--time optics to objects whose transparency is a function of the temporal frequency v = c/lambda is examined. Considering the effects of such stationary pupils on white light waves, they are called temporal pupils. It is shown that simultaneous encoding both in the space and time frequency domains is required to record pupil parameters. The space-time impulse response and transfer functions are calculated for a dispersive nonabsorbent material. An experimental method providing holographic recording of the dispersion curve of any transparent material is presented.

  13. Free-space wavelength-multiplexed optical scanner demonstration.

    Science.gov (United States)

    Yaqoob, Zahid; Riza, Nabeel A

    2002-09-10

    Experimental demonstration of a no-moving-parts free-space wavelength-multiplexed optical scanner (W-MOS) is presented. With fast tunable lasers or optical filters and planar wavelength dispersive elements such as diffraction gratings, this microsecond-speed scanner enables large several-centimeter apertures for subdegree angular scans. The proposed W-MOS design incorporates a unique optical amplifier and variable optical attenuator combination that enables the calibration and modulation of the scanner response, leading to any desired scanned laser beam power shaping. The experimental setup uses a tunable laser centered at 1560 nm and a 600-grooves/mm blazed reflection grating to accomplish an angular scan of 12.92 degrees as the source is tuned over an 80-nm bandwidth. The values for calculated maximum optical beam divergance, required wavelength resolution, beam-pointing accuracy, and measured scanner insertion loss are 1.076 mrad, 0.172 nm, 0.06 mrad, and 4.88 dB, respectively.

  14. Transition edge sensor-energy-dispersive spectrometer (TES-EDS) using a cryogen-free dilution refrigerator for material analysis

    International Nuclear Information System (INIS)

    Tanaka, Keiichi; Odawara, Akikazu; Nagata, Atsushi; Ikeda, Masanori; Baba, Yukari; Nakayama, Satoshi; Chinone, Kazuo

    2006-01-01

    A cryogen-free energy-dispersive spectrometer (EDS) using a transition edge sensor (TES) was developed for material analysis. This system can maintain a temperature at 130 mK within 30 μK, and has good energy resolution (19 eV for Mn-Kα) for long-time measurement with a drift in the DC level of less than 0.02 eV/min. This system utilizes a dilution refrigerator (φ 272 mmxheight 572 mm) and has a snout (370 mm long and φ25 mm) similar to that in a conventional EDS system. The dilution refrigerator is pre-cooled by a GM refrigerator. A flexible tube between the dilution refrigerator and GM refrigerator damps the mechanical vibration of the GM refrigerator. Two shields (4 and 80 K) thermally protect the Cu rod (φ8 mm) cooled to be 100 mK. Windows composed of polyimide+Al film allow X-ray detection above the C-Kα line. A TES (6 mmx6 mm) and array SQUID amplifier (1.5 mmx3 mm) are mounted on top of the Cu rod. For Mn-Kα, the pulse height is 5.5 μA and decay time (τ eff ) is 90 μs. The maximum count rate (1/20 τ eff ) is estimated at about 500 cps

  15. Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

    International Nuclear Information System (INIS)

    Streek, Jacco van de; Neumann, Marcus A.

    2010-01-01

    The accuracy of a dispersion-corrected density functional theory method is validated against 241 experimental organic crystal structures from Acta Cryst. Section E. This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the average r.m.s. Cartesian displacement for the 241 crystal structures, including 16 disordered structures, is only 0.095 Å (0.084 Å for the 225 ordered structures). R.m.s. Cartesian displacements above 0.25 Å either indicate incorrect experimental crystal structures or reveal interesting structural features such as exceptionally large temperature effects, incorrectly modelled disorder or symmetry breaking H atoms. After validation, the method is applied to nine examples that are known to be ambiguous or subtly incorrect

  16. Atmospheric tracer experiments for regional dispersion studies

    International Nuclear Information System (INIS)

    Heffter, J.L.; Ferber, G.J.

    1980-01-01

    Tracer experiments are being conducted to verify atmospheric transport and dispersion calculations at distances from tens to hundreds of km from pollutant sources. In one study, a 2 1/2 year sampling program has been carried out at 13 sites located 30 to 140 km from a source of 85 Kr at the Savannah River Plant in South Carolina. Average weekly concentrations as well as twice-daily concentrations were obtained. Sampling data and meteorological data, including surface, tower, and rawinsonde observations are available on magnetic tape for model verification studies. Some verification results for the Air Resources Laboratories Atmospheric Transort and Dispersion Model (ARL-ATAD) are shown for averaging periods from one week to two years

  17. Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem

    Science.gov (United States)

    Tkatchenko, Alexandre; Ambrosetti, Alberto; DiStasio, Robert A.

    2013-02-01

    Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory calculations. However, when applied to more than two atoms, these methods are still frequently perceived to be based on ad hoc assumptions, rather than a rigorous derivation from quantum mechanics. Starting from the adiabatic connection fluctuation-dissipation (ACFD) theorem, an exact expression for the electronic exchange-correlation energy, we demonstrate that the pairwise interatomic dispersion energy for an arbitrary collection of isotropic polarizable dipoles emerges from the second-order expansion of the ACFD formula upon invoking the random-phase approximation (RPA) or the full-potential approximation. Moreover, for a system of quantum harmonic oscillators coupled through a dipole-dipole potential, we prove the equivalence between the full interaction energy obtained from the Hamiltonian diagonalization and the ACFD-RPA correlation energy. This property makes the Hamiltonian diagonalization an efficient method for the calculation of the many-body dispersion energy. In addition, we show that the switching function used to damp the dispersion interaction at short distances arises from a short-range screened Coulomb potential, whose role is to account for the spatial spread of the individual atomic dipole moments. By using the ACFD formula, we gain a deeper understanding of the approximations made in the interatomic pairwise approaches, providing a powerful formalism for further development of accurate and efficient methods for the calculation of the dispersion energy.

  18. A wavelet-based Gaussian method for energy dispersive X-ray fluorescence spectrum

    Directory of Open Access Journals (Sweden)

    Pan Liu

    2017-05-01

    Full Text Available This paper presents a wavelet-based Gaussian method (WGM for the peak intensity estimation of energy dispersive X-ray fluorescence (EDXRF. The relationship between the parameters of Gaussian curve and the wavelet coefficients of Gaussian peak point is firstly established based on the Mexican hat wavelet. It is found that the Gaussian parameters can be accurately calculated by any two wavelet coefficients at the peak point which has to be known. This fact leads to a local Gaussian estimation method for spectral peaks, which estimates the Gaussian parameters based on the detail wavelet coefficients of Gaussian peak point. The proposed method is tested via simulated and measured spectra from an energy X-ray spectrometer, and compared with some existing methods. The results prove that the proposed method can directly estimate the peak intensity of EDXRF free from the background information, and also effectively distinguish overlap peaks in EDXRF spectrum.

  19. Permselectivity of the liver blood-lymph (ascitic fluid) barrier to macromolecules in decompensated cirrhosis: relation to calculated pore-size

    DEFF Research Database (Denmark)

    Henriksen, Jens Henrik Sahl

    1983-01-01

    in plasma and ascitic fluid from 13 cirrhotic patients. As previously substantiated in patients with cirrhosis, the ascitic fluid/plasma concentration ratio (R) of a protein is proportional to the transport rate from blood to lymph (ascitic fluid). Mean Ralb = 0.28 and RIgG = 0.29 were identical......, but significantly higher than, RIgM = 0.18 (P less than 0.01). Ralb was directly correlated to RIgG (r = 0.97, P less than 0.001) and to RIgM (r = 0.78, P less than 0.005). Mean RIgG/Ralb = 1.03, which expresses the relative flux rates between IgG and albumin, was significantly above the ratio between the free...... diffusion coefficients (DIgG/Dalb = 0.64, P less than 0.01). Mean RIgM/Ralb = 0.61 was significantly above DIgM/Dalb = 0.39 (P less than 0.05) and significantly below unity (P less than 0.01). The results are best explained by filtration as the dominant mechanism of the liver blood-lymph (ascitic fluid...

  20. Cardiovascular risk calculation

    African Journals Online (AJOL)

    James A. Ker

    2014-08-20

    Aug 20, 2014 ... smoking and elevated blood sugar levels (diabetes mellitus). These risk ... These are risk charts, e.g. FRS, a non-laboratory-based risk calculation, and ... for hard cardiovascular end-points, such as coronary death, myocardial ...