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Sample records for accurately predict flow

  1. A fast and accurate method to predict 2D and 3D aerodynamic boundary layer flows

    NASA Astrophysics Data System (ADS)

    Bijleveld, H. A.; Veldman, A. E. P.

    2014-12-01

    A quasi-simultaneous interaction method is applied to predict 2D and 3D aerodynamic flows. This method is suitable for offshore wind turbine design software as it is a very accurate and computationally reasonably cheap method. This study shows the results for a NACA 0012 airfoil. The two applied solvers converge to the experimental values when the grid is refined. We also show that in separation the eigenvalues remain positive thus avoiding the Goldstein singularity at separation. In 3D we show a flow over a dent in which separation occurs. A rotating flat plat is used to show the applicability of the method for rotating flows. The shown capabilities of the method indicate that the quasi-simultaneous interaction method is suitable for design methods for offshore wind turbine blades.

  2. Towards Accurate Prediction of Turbulent, Three-Dimensional, Recirculating Flows with the NCC

    NASA Technical Reports Server (NTRS)

    Iannetti, A.; Tacina, R.; Jeng, S.-M.; Cai, J.

    2001-01-01

    The National Combustion Code (NCC) was used to calculate the steady state, nonreacting flow field of a prototype Lean Direct Injection (LDI) swirler. This configuration used nine groups of eight holes drilled at a thirty-five degree angle to induce swirl. These nine groups created swirl in the same direction, or a corotating pattern. The static pressure drop across the holes was fixed at approximately four percent. Computations were performed on one quarter of the geometry, because the geometry is considered rotationally periodic every ninety degrees. The final computational grid used was approximately 2.26 million tetrahedral cells, and a cubic nonlinear k - epsilon model was used to model turbulence. The NCC results were then compared to time averaged Laser Doppler Velocimetry (LDV) data. The LDV measurements were performed on the full geometry, but four ninths of the geometry was measured. One-, two-, and three-dimensional representations of both flow fields are presented. The NCC computations compare both qualitatively and quantitatively well to the LDV data, but differences exist downstream. The comparison is encouraging, and shows that NCC can be used for future injector design studies. To improve the flow prediction accuracy of turbulent, three-dimensional, recirculating flow fields with the NCC, recommendations are given.

  3. An improved method for accurate prediction of mass flows through combustor liner holes

    SciTech Connect

    Adkins, R.C.; Gueroui, D.

    1986-01-01

    The objective of this paper is to present a simple approach to the solution of flow through combustor liner holes which can be used by practicing combustor engineers as well as providing the specialist modeler with a convenient boundary condition. For modeling, suppose that all relevant details of the incoming jets can be readily predicted, then the computational boundary can be limited to the inner wall of the liner and to the jets themselves. The scope of this paper is limited to the derivation of a simple analysis, the development of a reliable test technique, and to the correlation of data for plane holes having a diameter which is large when compared to the liner wall thickness. The effect of internal liner flow on the performance of the holes is neglected; this is considered to be justifiable because the analysis terminates at a short distance downstream of the hole and the significantly lower velocities inside the combustor have had little opportunity to have taken any effect. It is intended to extend the procedure to more complex hole forms and flow configurations in later papers.

  4. A time accurate prediction of the viscous flow in a turbine stage including a rotor in motion

    NASA Astrophysics Data System (ADS)

    Shavalikul, Akamol

    accurate flow characteristics in the NGV domain and the rotor domain with less computational time and computer memory requirements. In contrast, the time accurate flow simulation can predict all unsteady flow characteristics occurring in the turbine stage, but with high computational resource requirements. (Abstract shortened by UMI.)

  5. A 3D-CFD code for accurate prediction of fluid flows and fluid forces in seals

    NASA Technical Reports Server (NTRS)

    Athavale, M. M.; Przekwas, A. J.; Hendricks, R. C.

    1994-01-01

    Current and future turbomachinery requires advanced seal configurations to control leakage, inhibit mixing of incompatible fluids and to control the rotodynamic response. In recognition of a deficiency in the existing predictive methodology for seals, a seven year effort was established in 1990 by NASA's Office of Aeronautics Exploration and Technology, under the Earth-to-Orbit Propulsion program, to develop validated Computational Fluid Dynamics (CFD) concepts, codes and analyses for seals. The effort will provide NASA and the U.S. Aerospace Industry with advanced CFD scientific codes and industrial codes for analyzing and designing turbomachinery seals. An advanced 3D CFD cylindrical seal code has been developed, incorporating state-of-the-art computational methodology for flow analysis in straight, tapered and stepped seals. Relevant computational features of the code include: stationary/rotating coordinates, cylindrical and general Body Fitted Coordinates (BFC) systems, high order differencing schemes, colocated variable arrangement, advanced turbulence models, incompressible/compressible flows, and moving grids. This paper presents the current status of code development, code demonstration for predicting rotordynamic coefficients, numerical parametric study of entrance loss coefficients for generic annular seals, and plans for code extensions to labyrinth, damping, and other seal configurations.

  6. More-Accurate Model of Flows in Rocket Injectors

    NASA Technical Reports Server (NTRS)

    Hosangadi, Ashvin; Chenoweth, James; Brinckman, Kevin; Dash, Sanford

    2011-01-01

    An improved computational model for simulating flows in liquid-propellant injectors in rocket engines has been developed. Models like this one are needed for predicting fluxes of heat in, and performances of, the engines. An important part of predicting performance is predicting fluctuations of temperature, fluctuations of concentrations of chemical species, and effects of turbulence on diffusion of heat and chemical species. Customarily, diffusion effects are represented by parameters known in the art as the Prandtl and Schmidt numbers. Prior formulations include ad hoc assumptions of constant values of these parameters, but these assumptions and, hence, the formulations, are inaccurate for complex flows. In the improved model, these parameters are neither constant nor specified in advance: instead, they are variables obtained as part of the solution. Consequently, this model represents the effects of turbulence on diffusion of heat and chemical species more accurately than prior formulations do, and may enable more-accurate prediction of mixing and flows of heat in rocket-engine combustion chambers. The model has been implemented within CRUNCH CFD, a proprietary computational fluid dynamics (CFD) computer program, and has been tested within that program. The model could also be implemented within other CFD programs.

  7. Stable, high-order SBP-SAT finite difference operators to enable accurate simulation of compressible turbulent flows on curvilinear grids, with application to predicting turbulent jet noise

    NASA Astrophysics Data System (ADS)

    Byun, Jaeseung; Bodony, Daniel; Pantano, Carlos

    2014-11-01

    Improved order-of-accuracy discretizations often require careful consideration of their numerical stability. We report on new high-order finite difference schemes using Summation-By-Parts (SBP) operators along with the Simultaneous-Approximation-Terms (SAT) boundary condition treatment for first and second-order spatial derivatives with variable coefficients. In particular, we present a highly accurate operator for SBP-SAT-based approximations of second-order derivatives with variable coefficients for Dirichlet and Neumann boundary conditions. These terms are responsible for approximating the physical dissipation of kinetic and thermal energy in a simulation, and contain grid metrics when the grid is curvilinear. Analysis using the Laplace transform method shows that strong stability is ensured with Dirichlet boundary conditions while weaker stability is obtained for Neumann boundary conditions. Furthermore, the benefits of the scheme is shown in the direct numerical simulation (DNS) of a Mach 1.5 compressible turbulent supersonic jet using curvilinear grids and skew-symmetric discretization. Particularly, we show that the improved methods allow minimization of the numerical filter often employed in these simulations and we discuss the qualities of the simulation.

  8. Hounsfield unit density accurately predicts ESWL success.

    PubMed

    Magnuson, William J; Tomera, Kevin M; Lance, Raymond S

    2005-01-01

    Extracorporeal shockwave lithotripsy (ESWL) is a commonly used non-invasive treatment for urolithiasis. Helical CT scans provide much better and detailed imaging of the patient with urolithiasis including the ability to measure density of urinary stones. In this study we tested the hypothesis that density of urinary calculi as measured by CT can predict successful ESWL treatment. 198 patients were treated at Alaska Urological Associates with ESWL between January 2002 and April 2004. Of these 101 met study inclusion with accessible CT scans and stones ranging from 5-15 mm. Follow-up imaging demonstrated stone freedom in 74.2%. The overall mean Houndsfield density value for stone-free compared to residual stone groups were significantly different ( 93.61 vs 122.80 p < 0.0001). We determined by receiver operator curve (ROC) that HDV of 93 or less carries a 90% or better chance of stone freedom following ESWL for upper tract calculi between 5-15mm.

  9. Device accurately measures and records low gas-flow rates

    NASA Technical Reports Server (NTRS)

    Branum, L. W.

    1966-01-01

    Free-floating piston in a vertical column accurately measures and records low gas-flow rates. The system may be calibrated, using an adjustable flow-rate gas supply, a low pressure gage, and a sequence recorder. From the calibration rates, a nomograph may be made for easy reduction. Temperature correction may be added for further accuracy.

  10. On the Accurate Prediction of CME Arrival At the Earth

    NASA Astrophysics Data System (ADS)

    Zhang, Jie; Hess, Phillip

    2016-07-01

    We will discuss relevant issues regarding the accurate prediction of CME arrival at the Earth, from both observational and theoretical points of view. In particular, we clarify the importance of separating the study of CME ejecta from the ejecta-driven shock in interplanetary CMEs (ICMEs). For a number of CME-ICME events well observed by SOHO/LASCO, STEREO-A and STEREO-B, we carry out the 3-D measurements by superimposing geometries onto both the ejecta and sheath separately. These measurements are then used to constrain a Drag-Based Model, which is improved through a modification of including height dependence of the drag coefficient into the model. Combining all these factors allows us to create predictions for both fronts at 1 AU and compare with actual in-situ observations. We show an ability to predict the sheath arrival with an average error of under 4 hours, with an RMS error of about 1.5 hours. For the CME ejecta, the error is less than two hours with an RMS error within an hour. Through using the best observations of CMEs, we show the power of our method in accurately predicting CME arrival times. The limitation and implications of our accurate prediction method will be discussed.

  11. Passive samplers accurately predict PAH levels in resident crayfish.

    PubMed

    Paulik, L Blair; Smith, Brian W; Bergmann, Alan J; Sower, Greg J; Forsberg, Norman D; Teeguarden, Justin G; Anderson, Kim A

    2016-02-15

    Contamination of resident aquatic organisms is a major concern for environmental risk assessors. However, collecting organisms to estimate risk is often prohibitively time and resource-intensive. Passive sampling accurately estimates resident organism contamination, and it saves time and resources. This study used low density polyethylene (LDPE) passive water samplers to predict polycyclic aromatic hydrocarbon (PAH) levels in signal crayfish, Pacifastacus leniusculus. Resident crayfish were collected at 5 sites within and outside of the Portland Harbor Superfund Megasite (PHSM) in the Willamette River in Portland, Oregon. LDPE deployment was spatially and temporally paired with crayfish collection. Crayfish visceral and tail tissue, as well as water-deployed LDPE, were extracted and analyzed for 62 PAHs using GC-MS/MS. Freely-dissolved concentrations (Cfree) of PAHs in water were calculated from concentrations in LDPE. Carcinogenic risks were estimated for all crayfish tissues, using benzo[a]pyrene equivalent concentrations (BaPeq). ∑PAH were 5-20 times higher in viscera than in tails, and ∑BaPeq were 6-70 times higher in viscera than in tails. Eating only tail tissue of crayfish would therefore significantly reduce carcinogenic risk compared to also eating viscera. Additionally, PAH levels in crayfish were compared to levels in crayfish collected 10 years earlier. PAH levels in crayfish were higher upriver of the PHSM and unchanged within the PHSM after the 10-year period. Finally, a linear regression model predicted levels of 34 PAHs in crayfish viscera with an associated R-squared value of 0.52 (and a correlation coefficient of 0.72), using only the Cfree PAHs in water. On average, the model predicted PAH concentrations in crayfish tissue within a factor of 2.4 ± 1.8 of measured concentrations. This affirms that passive water sampling accurately estimates PAH contamination in crayfish. Furthermore, the strong predictive ability of this simple model suggests

  12. Plant diversity accurately predicts insect diversity in two tropical landscapes.

    PubMed

    Zhang, Kai; Lin, Siliang; Ji, Yinqiu; Yang, Chenxue; Wang, Xiaoyang; Yang, Chunyan; Wang, Hesheng; Jiang, Haisheng; Harrison, Rhett D; Yu, Douglas W

    2016-09-01

    Plant diversity surely determines arthropod diversity, but only moderate correlations between arthropod and plant species richness had been observed until Basset et al. (Science, 338, 2012 and 1481) finally undertook an unprecedentedly comprehensive sampling of a tropical forest and demonstrated that plant species richness could indeed accurately predict arthropod species richness. We now require a high-throughput pipeline to operationalize this result so that we can (i) test competing explanations for tropical arthropod megadiversity, (ii) improve estimates of global eukaryotic species diversity, and (iii) use plant and arthropod communities as efficient proxies for each other, thus improving the efficiency of conservation planning and of detecting forest degradation and recovery. We therefore applied metabarcoding to Malaise-trap samples across two tropical landscapes in China. We demonstrate that plant species richness can accurately predict arthropod (mostly insect) species richness and that plant and insect community compositions are highly correlated, even in landscapes that are large, heterogeneous and anthropogenically modified. Finally, we review how metabarcoding makes feasible highly replicated tests of the major competing explanations for tropical megadiversity. PMID:27474399

  13. Basophile: Accurate Fragment Charge State Prediction Improves Peptide Identification Rates

    DOE PAGES

    Wang, Dong; Dasari, Surendra; Chambers, Matthew C.; Holman, Jerry D.; Chen, Kan; Liebler, Daniel; Orton, Daniel J.; Purvine, Samuel O.; Monroe, Matthew E.; Chung, Chang Y.; et al

    2013-03-07

    In shotgun proteomics, database search algorithms rely on fragmentation models to predict fragment ions that should be observed for a given peptide sequence. The most widely used strategy (Naive model) is oversimplified, cleaving all peptide bonds with equal probability to produce fragments of all charges below that of the precursor ion. More accurate models, based on fragmentation simulation, are too computationally intensive for on-the-fly use in database search algorithms. We have created an ordinal-regression-based model called Basophile that takes fragment size and basic residue distribution into account when determining the charge retention during CID/higher-energy collision induced dissociation (HCD) of chargedmore » peptides. This model improves the accuracy of predictions by reducing the number of unnecessary fragments that are routinely predicted for highly-charged precursors. Basophile increased the identification rates by 26% (on average) over the Naive model, when analyzing triply-charged precursors from ion trap data. Basophile achieves simplicity and speed by solving the prediction problem with an ordinal regression equation, which can be incorporated into any database search software for shotgun proteomic identification.« less

  14. Basophile: Accurate Fragment Charge State Prediction Improves Peptide Identification Rates

    SciTech Connect

    Wang, Dong; Dasari, Surendra; Chambers, Matthew C.; Holman, Jerry D.; Chen, Kan; Liebler, Daniel; Orton, Daniel J.; Purvine, Samuel O.; Monroe, Matthew E.; Chung, Chang Y.; Rose, Kristie L.; Tabb, David L.

    2013-03-07

    In shotgun proteomics, database search algorithms rely on fragmentation models to predict fragment ions that should be observed for a given peptide sequence. The most widely used strategy (Naive model) is oversimplified, cleaving all peptide bonds with equal probability to produce fragments of all charges below that of the precursor ion. More accurate models, based on fragmentation simulation, are too computationally intensive for on-the-fly use in database search algorithms. We have created an ordinal-regression-based model called Basophile that takes fragment size and basic residue distribution into account when determining the charge retention during CID/higher-energy collision induced dissociation (HCD) of charged peptides. This model improves the accuracy of predictions by reducing the number of unnecessary fragments that are routinely predicted for highly-charged precursors. Basophile increased the identification rates by 26% (on average) over the Naive model, when analyzing triply-charged precursors from ion trap data. Basophile achieves simplicity and speed by solving the prediction problem with an ordinal regression equation, which can be incorporated into any database search software for shotgun proteomic identification.

  15. Passive samplers accurately predict PAH levels in resident crayfish.

    PubMed

    Paulik, L Blair; Smith, Brian W; Bergmann, Alan J; Sower, Greg J; Forsberg, Norman D; Teeguarden, Justin G; Anderson, Kim A

    2016-02-15

    Contamination of resident aquatic organisms is a major concern for environmental risk assessors. However, collecting organisms to estimate risk is often prohibitively time and resource-intensive. Passive sampling accurately estimates resident organism contamination, and it saves time and resources. This study used low density polyethylene (LDPE) passive water samplers to predict polycyclic aromatic hydrocarbon (PAH) levels in signal crayfish, Pacifastacus leniusculus. Resident crayfish were collected at 5 sites within and outside of the Portland Harbor Superfund Megasite (PHSM) in the Willamette River in Portland, Oregon. LDPE deployment was spatially and temporally paired with crayfish collection. Crayfish visceral and tail tissue, as well as water-deployed LDPE, were extracted and analyzed for 62 PAHs using GC-MS/MS. Freely-dissolved concentrations (Cfree) of PAHs in water were calculated from concentrations in LDPE. Carcinogenic risks were estimated for all crayfish tissues, using benzo[a]pyrene equivalent concentrations (BaPeq). ∑PAH were 5-20 times higher in viscera than in tails, and ∑BaPeq were 6-70 times higher in viscera than in tails. Eating only tail tissue of crayfish would therefore significantly reduce carcinogenic risk compared to also eating viscera. Additionally, PAH levels in crayfish were compared to levels in crayfish collected 10 years earlier. PAH levels in crayfish were higher upriver of the PHSM and unchanged within the PHSM after the 10-year period. Finally, a linear regression model predicted levels of 34 PAHs in crayfish viscera with an associated R-squared value of 0.52 (and a correlation coefficient of 0.72), using only the Cfree PAHs in water. On average, the model predicted PAH concentrations in crayfish tissue within a factor of 2.4 ± 1.8 of measured concentrations. This affirms that passive water sampling accurately estimates PAH contamination in crayfish. Furthermore, the strong predictive ability of this simple model suggests

  16. Accurate blood flow measurements: are artificial tracers necessary?

    PubMed

    Poelma, Christian; Kloosterman, Astrid; Hierck, Beerend P; Westerweel, Jerry

    2012-01-01

    Imaging-based blood flow measurement techniques, such as particle image velocimetry, have become an important tool in cardiovascular research. They provide quantitative information about blood flow, which benefits applications ranging from developmental biology to tumor perfusion studies. Studies using these methods can be classified based on whether they use artificial tracers or red blood cells to visualize the fluid motion. We here present the first direct comparison in vivo of both methods. For high magnification cases, the experiments using red blood cells strongly underestimate the flow (up to 50% in the present case), as compared to the tracer results. For medium magnification cases, the results from both methods are indistinguishable as they give the same underestimation of the real velocities (approximately 33%, based on in vitro reference measurements). These results suggest that flow characteristics reported in literature cannot be compared without a careful evaluation of the imaging characteristics. A method to predict the expected flow averaging behavior for a particular facility is presented.

  17. Prediction of Geophysical Flow Mobility

    NASA Astrophysics Data System (ADS)

    Cagnoli, B.; Piersanti, A.

    2014-12-01

    The prediction of the mobility of geophysical flows to assess their hazards is one of the main research goals in the earth sciences. Our laboratory experiments and numerical simulations are carried out to understand the effects of grain size and flow volume on the mobility of the centre of mass of dry granular flows of angular rock fragments that have pyroclastic flows and rock avalanches as counterpart in nature. We focus on the centre of mass because it provides information about the intrinsic ability of a flow to dissipate more or less energy as a function of its own features. We show that the grain size and flow volume effects can be expressed by a linear relationship between scaling parameters where the finer the grain size or the smaller the flow volume, the more mobile the centre of mass of the granular flow. The grain size effect is the result of the decrease of particle agitation per unit of flow mass, and thus, the decrease of energy dissipation per unit of travel distance, as grain size decreases. In this sense, flows with different grain sizes are like cars with engines with different fuel efficiencies. The volume effect is the result of the fact that the deposit accretes backward during its formation on a slope change (either gradual or abrupt). We adopt for the numerical simulations a 3D discrete element modeling which confirms the grain size and flow volume effects shown by the laboratory experiments. This confirmation is obtained without prior fine tuning of the parameter values to get the desired output. The numerical simulations reveal also that the larger the initial compaction of the granular mass before release, the more mobile the flow. This behaviour must be taken into account to prevent misinterpretation of laboratory and field data. Discrete element modeling predicts the correct effects of grain size and flow volume because it takes into consideration particle interactions that are responsible for the energy dissipated by the flows.

  18. Mouse models of human AML accurately predict chemotherapy response

    PubMed Central

    Zuber, Johannes; Radtke, Ina; Pardee, Timothy S.; Zhao, Zhen; Rappaport, Amy R.; Luo, Weijun; McCurrach, Mila E.; Yang, Miao-Miao; Dolan, M. Eileen; Kogan, Scott C.; Downing, James R.; Lowe, Scott W.

    2009-01-01

    The genetic heterogeneity of cancer influences the trajectory of tumor progression and may underlie clinical variation in therapy response. To model such heterogeneity, we produced genetically and pathologically accurate mouse models of common forms of human acute myeloid leukemia (AML) and developed methods to mimic standard induction chemotherapy and efficiently monitor therapy response. We see that murine AMLs harboring two common human AML genotypes show remarkably diverse responses to conventional therapy that mirror clinical experience. Specifically, murine leukemias expressing the AML1/ETO fusion oncoprotein, associated with a favorable prognosis in patients, show a dramatic response to induction chemotherapy owing to robust activation of the p53 tumor suppressor network. Conversely, murine leukemias expressing MLL fusion proteins, associated with a dismal prognosis in patients, are drug-resistant due to an attenuated p53 response. Our studies highlight the importance of genetic information in guiding the treatment of human AML, functionally establish the p53 network as a central determinant of chemotherapy response in AML, and demonstrate that genetically engineered mouse models of human cancer can accurately predict therapy response in patients. PMID:19339691

  19. Unsteady jet flow computation towards noise prediction

    NASA Technical Reports Server (NTRS)

    Soh, Woo-Yung

    1994-01-01

    An attempt has been made to combine a wave solution method and an unsteady flow computation to produce an integrated aeroacoustic code to predict far-field jet noise. An axisymmetric subsonic jet is considered for this purpose. A fourth order space accurate Pade compact scheme is used for the unsteady Navier-Stokes solution. A Kirchhoff surface integral for the wave equation is employed through the use of an imaginary surface which is a circular cylinder enclosing the jet at a distance. Information such as pressure and its time and normal derivatives is provided on the surface. The sound prediction is performed side by side with the jet flow computation. Retarded time is also taken into consideration since the cylinder body is not acoustically compact. The far-field sound pressure has the directivity and spectra show that low frequency peaks shift toward higher frequency region as the observation angle increases from the jet flow axis.

  20. Fast and accurate predictions of covalent bonds in chemical space.

    PubMed

    Chang, K Y Samuel; Fias, Stijn; Ramakrishnan, Raghunathan; von Lilienfeld, O Anatole

    2016-05-01

    We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated σ bonding to hydrogen, as well as σ and π bonding between main-group elements, occurring in small sets of iso-valence-electronic molecules with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order Taylor expansions of covalent bonding potentials can achieve high accuracy if (i) the alchemical interpolation is vertical (fixed geometry), (ii) it involves elements from the third and fourth rows of the periodic table, and (iii) an optimal reference geometry is used. This leads to near linear changes in the bonding potential, resulting in analytical predictions with chemical accuracy (∼1 kcal/mol). Second order estimates deteriorate the prediction. If initial and final molecules differ not only in composition but also in geometry, all estimates become substantially worse, with second order being slightly more accurate than first order. The independent particle approximation based second order perturbation theory performs poorly when compared to the coupled perturbed or finite difference approach. Taylor series expansions up to fourth order of the potential energy curve of highly symmetric systems indicate a finite radius of convergence, as illustrated for the alchemical stretching of H2 (+). Results are presented for (i) covalent bonds to hydrogen in 12 molecules with 8 valence electrons (CH4, NH3, H2O, HF, SiH4, PH3, H2S, HCl, GeH4, AsH3, H2Se, HBr); (ii) main-group single bonds in 9 molecules with 14 valence electrons (CH3F, CH3Cl, CH3Br, SiH3F, SiH3Cl, SiH3Br, GeH3F, GeH3Cl, GeH3Br); (iii) main-group double bonds in 9 molecules with 12 valence electrons (CH2O, CH2S, CH2Se, SiH2O, SiH2S, SiH2Se, GeH2O, GeH2S, GeH2Se); (iv) main-group triple bonds in 9 molecules with 10 valence electrons (HCN, HCP, HCAs, HSiN, HSi

  1. Fast and accurate predictions of covalent bonds in chemical space

    NASA Astrophysics Data System (ADS)

    Chang, K. Y. Samuel; Fias, Stijn; Ramakrishnan, Raghunathan; von Lilienfeld, O. Anatole

    2016-05-01

    We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated σ bonding to hydrogen, as well as σ and π bonding between main-group elements, occurring in small sets of iso-valence-electronic molecules with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order Taylor expansions of covalent bonding potentials can achieve high accuracy if (i) the alchemical interpolation is vertical (fixed geometry), (ii) it involves elements from the third and fourth rows of the periodic table, and (iii) an optimal reference geometry is used. This leads to near linear changes in the bonding potential, resulting in analytical predictions with chemical accuracy (˜1 kcal/mol). Second order estimates deteriorate the prediction. If initial and final molecules differ not only in composition but also in geometry, all estimates become substantially worse, with second order being slightly more accurate than first order. The independent particle approximation based second order perturbation theory performs poorly when compared to the coupled perturbed or finite difference approach. Taylor series expansions up to fourth order of the potential energy curve of highly symmetric systems indicate a finite radius of convergence, as illustrated for the alchemical stretching of H 2+ . Results are presented for (i) covalent bonds to hydrogen in 12 molecules with 8 valence electrons (CH4, NH3, H2O, HF, SiH4, PH3, H2S, HCl, GeH4, AsH3, H2Se, HBr); (ii) main-group single bonds in 9 molecules with 14 valence electrons (CH3F, CH3Cl, CH3Br, SiH3F, SiH3Cl, SiH3Br, GeH3F, GeH3Cl, GeH3Br); (iii) main-group double bonds in 9 molecules with 12 valence electrons (CH2O, CH2S, CH2Se, SiH2O, SiH2S, SiH2Se, GeH2O, GeH2S, GeH2Se); (iv) main-group triple bonds in 9 molecules with 10 valence electrons (HCN, HCP, HCAs, HSiN, HSi

  2. Fast and accurate predictions of covalent bonds in chemical space.

    PubMed

    Chang, K Y Samuel; Fias, Stijn; Ramakrishnan, Raghunathan; von Lilienfeld, O Anatole

    2016-05-01

    We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated σ bonding to hydrogen, as well as σ and π bonding between main-group elements, occurring in small sets of iso-valence-electronic molecules with elements drawn from second to fourth rows in the p-block of the periodic table. Numerical evidence suggests that first order Taylor expansions of covalent bonding potentials can achieve high accuracy if (i) the alchemical interpolation is vertical (fixed geometry), (ii) it involves elements from the third and fourth rows of the periodic table, and (iii) an optimal reference geometry is used. This leads to near linear changes in the bonding potential, resulting in analytical predictions with chemical accuracy (∼1 kcal/mol). Second order estimates deteriorate the prediction. If initial and final molecules differ not only in composition but also in geometry, all estimates become substantially worse, with second order being slightly more accurate than first order. The independent particle approximation based second order perturbation theory performs poorly when compared to the coupled perturbed or finite difference approach. Taylor series expansions up to fourth order of the potential energy curve of highly symmetric systems indicate a finite radius of convergence, as illustrated for the alchemical stretching of H2 (+). Results are presented for (i) covalent bonds to hydrogen in 12 molecules with 8 valence electrons (CH4, NH3, H2O, HF, SiH4, PH3, H2S, HCl, GeH4, AsH3, H2Se, HBr); (ii) main-group single bonds in 9 molecules with 14 valence electrons (CH3F, CH3Cl, CH3Br, SiH3F, SiH3Cl, SiH3Br, GeH3F, GeH3Cl, GeH3Br); (iii) main-group double bonds in 9 molecules with 12 valence electrons (CH2O, CH2S, CH2Se, SiH2O, SiH2S, SiH2Se, GeH2O, GeH2S, GeH2Se); (iv) main-group triple bonds in 9 molecules with 10 valence electrons (HCN, HCP, HCAs, HSiN, HSi

  3. Development and Validation of a Multidisciplinary Tool for Accurate and Efficient Rotorcraft Noise Prediction (MUTE)

    NASA Technical Reports Server (NTRS)

    Liu, Yi; Anusonti-Inthra, Phuriwat; Diskin, Boris

    2011-01-01

    A physics-based, systematically coupled, multidisciplinary prediction tool (MUTE) for rotorcraft noise was developed and validated with a wide range of flight configurations and conditions. MUTE is an aggregation of multidisciplinary computational tools that accurately and efficiently model the physics of the source of rotorcraft noise, and predict the noise at far-field observer locations. It uses systematic coupling approaches among multiple disciplines including Computational Fluid Dynamics (CFD), Computational Structural Dynamics (CSD), and high fidelity acoustics. Within MUTE, advanced high-order CFD tools are used around the rotor blade to predict the transonic flow (shock wave) effects, which generate the high-speed impulsive noise. Predictions of the blade-vortex interaction noise in low speed flight are also improved by using the Particle Vortex Transport Method (PVTM), which preserves the wake flow details required for blade/wake and fuselage/wake interactions. The accuracy of the source noise prediction is further improved by utilizing a coupling approach between CFD and CSD, so that the effects of key structural dynamics, elastic blade deformations, and trim solutions are correctly represented in the analysis. The blade loading information and/or the flow field parameters around the rotor blade predicted by the CFD/CSD coupling approach are used to predict the acoustic signatures at far-field observer locations with a high-fidelity noise propagation code (WOPWOP3). The predicted results from the MUTE tool for rotor blade aerodynamic loading and far-field acoustic signatures are compared and validated with a variation of experimental data sets, such as UH60-A data, DNW test data and HART II test data.

  4. A review of the kinetic detail required for accurate predictions of normal shock waves

    NASA Technical Reports Server (NTRS)

    Muntz, E. P.; Erwin, Daniel A.; Pham-Van-diep, Gerald C.

    1991-01-01

    Several aspects of the kinetic models used in the collision phase of Monte Carlo direct simulations have been studied. Accurate molecular velocity distribution function predictions require a significantly increased number of computational cells in one maximum slope shock thickness, compared to predictions of macroscopic properties. The shape of the highly repulsive portion of the interatomic potential for argon is not well modeled by conventional interatomic potentials; this portion of the potential controls high Mach number shock thickness predictions, indicating that the specification of the energetic repulsive portion of interatomic or intermolecular potentials must be chosen with care for correct modeling of nonequilibrium flows at high temperatures. It has been shown for inverse power potentials that the assumption of variable hard sphere scattering provides accurate predictions of the macroscopic properties in shock waves, by comparison with simulations in which differential scattering is employed in the collision phase. On the other hand, velocity distribution functions are not well predicted by the variable hard sphere scattering model for softer potentials at higher Mach numbers.

  5. An Overview of Practical Applications of Protein Disorder Prediction and Drive for Faster, More Accurate Predictions

    PubMed Central

    Deng, Xin; Gumm, Jordan; Karki, Suman; Eickholt, Jesse; Cheng, Jianlin

    2015-01-01

    Protein disordered regions are segments of a protein chain that do not adopt a stable structure. Thus far, a variety of protein disorder prediction methods have been developed and have been widely used, not only in traditional bioinformatics domains, including protein structure prediction, protein structure determination and function annotation, but also in many other biomedical fields. The relationship between intrinsically-disordered proteins and some human diseases has played a significant role in disorder prediction in disease identification and epidemiological investigations. Disordered proteins can also serve as potential targets for drug discovery with an emphasis on the disordered-to-ordered transition in the disordered binding regions, and this has led to substantial research in drug discovery or design based on protein disordered region prediction. Furthermore, protein disorder prediction has also been applied to healthcare by predicting the disease risk of mutations in patients and studying the mechanistic basis of diseases. As the applications of disorder prediction increase, so too does the need to make quick and accurate predictions. To fill this need, we also present a new approach to predict protein residue disorder using wide sequence windows that is applicable on the genomic scale. PMID:26198229

  6. PredictSNP: robust and accurate consensus classifier for prediction of disease-related mutations.

    PubMed

    Bendl, Jaroslav; Stourac, Jan; Salanda, Ondrej; Pavelka, Antonin; Wieben, Eric D; Zendulka, Jaroslav; Brezovsky, Jan; Damborsky, Jiri

    2014-01-01

    Single nucleotide variants represent a prevalent form of genetic variation. Mutations in the coding regions are frequently associated with the development of various genetic diseases. Computational tools for the prediction of the effects of mutations on protein function are very important for analysis of single nucleotide variants and their prioritization for experimental characterization. Many computational tools are already widely employed for this purpose. Unfortunately, their comparison and further improvement is hindered by large overlaps between the training datasets and benchmark datasets, which lead to biased and overly optimistic reported performances. In this study, we have constructed three independent datasets by removing all duplicities, inconsistencies and mutations previously used in the training of evaluated tools. The benchmark dataset containing over 43,000 mutations was employed for the unbiased evaluation of eight established prediction tools: MAPP, nsSNPAnalyzer, PANTHER, PhD-SNP, PolyPhen-1, PolyPhen-2, SIFT and SNAP. The six best performing tools were combined into a consensus classifier PredictSNP, resulting into significantly improved prediction performance, and at the same time returned results for all mutations, confirming that consensus prediction represents an accurate and robust alternative to the predictions delivered by individual tools. A user-friendly web interface enables easy access to all eight prediction tools, the consensus classifier PredictSNP and annotations from the Protein Mutant Database and the UniProt database. The web server and the datasets are freely available to the academic community at http://loschmidt.chemi.muni.cz/predictsnp.

  7. Accurately Predicting Complex Reaction Kinetics from First Principles

    NASA Astrophysics Data System (ADS)

    Green, William

    Many important systems contain a multitude of reactive chemical species, some of which react on a timescale faster than collisional thermalization, i.e. they never achieve a Boltzmann energy distribution. Usually it is impossible to fully elucidate the processes by experiments alone. Here we report recent progress toward predicting the time-evolving composition of these systems a priori: how unexpected reactions can be discovered on the computer, how reaction rates are computed from first principles, and how the many individual reactions are efficiently combined into a predictive simulation for the whole system. Some experimental tests of the a priori predictions are also presented.

  8. Does more accurate exposure prediction necessarily improve health effect estimates?

    PubMed

    Szpiro, Adam A; Paciorek, Christopher J; Sheppard, Lianne

    2011-09-01

    A unique challenge in air pollution cohort studies and similar applications in environmental epidemiology is that exposure is not measured directly at subjects' locations. Instead, pollution data from monitoring stations at some distance from the study subjects are used to predict exposures, and these predicted exposures are used to estimate the health effect parameter of interest. It is usually assumed that minimizing the error in predicting the true exposure will improve health effect estimation. We show in a simulation study that this is not always the case. We interpret our results in light of recently developed statistical theory for measurement error, and we discuss implications for the design and analysis of epidemiologic research.

  9. A high order accurate difference scheme for complex flow fields

    SciTech Connect

    Dexun Fu; Yanwen Ma

    1997-06-01

    A high order accurate finite difference method for direct numerical simulation of coherent structure in the mixing layers is presented. The reason for oscillation production in numerical solutions is analyzed. It is caused by a nonuniform group velocity of wavepackets. A method of group velocity control for the improvement of the shock resolution is presented. In numerical simulation the fifth-order accurate upwind compact difference relation is used to approximate the derivatives in the convection terms of the compressible N-S equations, a sixth-order accurate symmetric compact difference relation is used to approximate the viscous terms, and a three-stage R-K method is used to advance in time. In order to improve the shock resolution the scheme is reconstructed with the method of diffusion analogy which is used to control the group velocity of wavepackets. 18 refs., 12 figs., 1 tab.

  10. Is Three-Dimensional Soft Tissue Prediction by Software Accurate?

    PubMed

    Nam, Ki-Uk; Hong, Jongrak

    2015-11-01

    The authors assessed whether virtual surgery, performed with a soft tissue prediction program, could correctly simulate the actual surgical outcome, focusing on soft tissue movement. Preoperative and postoperative computed tomography (CT) data for 29 patients, who had undergone orthognathic surgery, were obtained and analyzed using the Simplant Pro software. The program made a predicted soft tissue image (A) based on presurgical CT data. After the operation, we obtained actual postoperative CT data and an actual soft tissue image (B) was generated. Finally, the 2 images (A and B) were superimposed and analyzed differences between the A and B. Results were grouped in 2 classes: absolute values and vector values. In the absolute values, the left mouth corner was the most significant error point (2.36 mm). The right mouth corner (2.28 mm), labrale inferius (2.08 mm), and the pogonion (2.03 mm) also had significant errors. In vector values, prediction of the right-left side had a left-sided tendency, the superior-inferior had a superior tendency, and the anterior-posterior showed an anterior tendency. As a result, with this program, the position of points tended to be located more left, anterior, and superior than the "real" situation. There is a need to improve the prediction accuracy for soft tissue images. Such software is particularly valuable in predicting craniofacial soft tissues landmarks, such as the pronasale. With this software, landmark positions were most inaccurate in terms of anterior-posterior predictions.

  11. Towards Accurate Ab Initio Predictions of the Spectrum of Methane

    NASA Technical Reports Server (NTRS)

    Schwenke, David W.; Kwak, Dochan (Technical Monitor)

    2001-01-01

    We have carried out extensive ab initio calculations of the electronic structure of methane, and these results are used to compute vibrational energy levels. We include basis set extrapolations, core-valence correlation, relativistic effects, and Born- Oppenheimer breakdown terms in our calculations. Our ab initio predictions of the lowest lying levels are superb.

  12. Standardized EEG interpretation accurately predicts prognosis after cardiac arrest

    PubMed Central

    Rossetti, Andrea O.; van Rootselaar, Anne-Fleur; Wesenberg Kjaer, Troels; Horn, Janneke; Ullén, Susann; Friberg, Hans; Nielsen, Niklas; Rosén, Ingmar; Åneman, Anders; Erlinge, David; Gasche, Yvan; Hassager, Christian; Hovdenes, Jan; Kjaergaard, Jesper; Kuiper, Michael; Pellis, Tommaso; Stammet, Pascal; Wanscher, Michael; Wetterslev, Jørn; Wise, Matt P.; Cronberg, Tobias

    2016-01-01

    Objective: To identify reliable predictors of outcome in comatose patients after cardiac arrest using a single routine EEG and standardized interpretation according to the terminology proposed by the American Clinical Neurophysiology Society. Methods: In this cohort study, 4 EEG specialists, blinded to outcome, evaluated prospectively recorded EEGs in the Target Temperature Management trial (TTM trial) that randomized patients to 33°C vs 36°C. Routine EEG was performed in patients still comatose after rewarming. EEGs were classified into highly malignant (suppression, suppression with periodic discharges, burst-suppression), malignant (periodic or rhythmic patterns, pathological or nonreactive background), and benign EEG (absence of malignant features). Poor outcome was defined as best Cerebral Performance Category score 3–5 until 180 days. Results: Eight TTM sites randomized 202 patients. EEGs were recorded in 103 patients at a median 77 hours after cardiac arrest; 37% had a highly malignant EEG and all had a poor outcome (specificity 100%, sensitivity 50%). Any malignant EEG feature had a low specificity to predict poor prognosis (48%) but if 2 malignant EEG features were present specificity increased to 96% (p < 0.001). Specificity and sensitivity were not significantly affected by targeted temperature or sedation. A benign EEG was found in 1% of the patients with a poor outcome. Conclusions: Highly malignant EEG after rewarming reliably predicted poor outcome in half of patients without false predictions. An isolated finding of a single malignant feature did not predict poor outcome whereas a benign EEG was highly predictive of a good outcome. PMID:26865516

  13. PredictSNP: Robust and Accurate Consensus Classifier for Prediction of Disease-Related Mutations

    PubMed Central

    Bendl, Jaroslav; Stourac, Jan; Salanda, Ondrej; Pavelka, Antonin; Wieben, Eric D.; Zendulka, Jaroslav; Brezovsky, Jan; Damborsky, Jiri

    2014-01-01

    Single nucleotide variants represent a prevalent form of genetic variation. Mutations in the coding regions are frequently associated with the development of various genetic diseases. Computational tools for the prediction of the effects of mutations on protein function are very important for analysis of single nucleotide variants and their prioritization for experimental characterization. Many computational tools are already widely employed for this purpose. Unfortunately, their comparison and further improvement is hindered by large overlaps between the training datasets and benchmark datasets, which lead to biased and overly optimistic reported performances. In this study, we have constructed three independent datasets by removing all duplicities, inconsistencies and mutations previously used in the training of evaluated tools. The benchmark dataset containing over 43,000 mutations was employed for the unbiased evaluation of eight established prediction tools: MAPP, nsSNPAnalyzer, PANTHER, PhD-SNP, PolyPhen-1, PolyPhen-2, SIFT and SNAP. The six best performing tools were combined into a consensus classifier PredictSNP, resulting into significantly improved prediction performance, and at the same time returned results for all mutations, confirming that consensus prediction represents an accurate and robust alternative to the predictions delivered by individual tools. A user-friendly web interface enables easy access to all eight prediction tools, the consensus classifier PredictSNP and annotations from the Protein Mutant Database and the UniProt database. The web server and the datasets are freely available to the academic community at http://loschmidt.chemi.muni.cz/predictsnp. PMID:24453961

  14. Accurate, reliable control of process gases by mass flow controllers

    SciTech Connect

    Hardy, J.; McKnight, T.

    1997-02-01

    The thermal mass flow controller, or MFC, has become an instrument of choice for the monitoring and controlling of process gas flow throughout the materials processing industry. These MFCs are used on CVD processes, etching tools, and furnaces and, within the semiconductor industry, are used on 70% of the processing tools. Reliability and accuracy are major concerns for the users of the MFCs. Calibration and characterization technologies for the development and implementation of mass flow devices are described. A test facility is available to industry and universities to test and develop gas floe sensors and controllers and evaluate their performance related to environmental effects, reliability, reproducibility, and accuracy. Additional work has been conducted in the area of accuracy. A gravimetric calibrator was invented that allows flow sensors to be calibrated in corrosive, reactive gases to an accuracy of 0.3% of reading, at least an order of magnitude better than previously possible. Although MFCs are typically specified with accuracies of 1% of full scale, MFCs may often be implemented with unwarranted confidence due to the conventional use of surrogate gas factors. Surrogate gas factors are corrections applied to process flow indications when an MFC has been calibrated on a laboratory-safe surrogate gas, but is actually used on a toxic, or corrosive process gas. Previous studies have indicated that the use of these factors may cause process flow errors of typically 10%, but possibly as great as 40% of full scale. This paper will present possible sources of error in MFC process gas flow monitoring and control, and will present an overview of corrective measures which may be implemented with MFC use to significantly reduce these sources of error.

  15. Accurate contact predictions using covariation techniques and machine learning

    PubMed Central

    Kosciolek, Tomasz

    2015-01-01

    ABSTRACT Here we present the results of residue–residue contact predictions achieved in CASP11 by the CONSIP2 server, which is based around our MetaPSICOV contact prediction method. On a set of 40 target domains with a median family size of around 40 effective sequences, our server achieved an average top‐L/5 long‐range contact precision of 27%. MetaPSICOV method bases on a combination of classical contact prediction features, enhanced with three distinct covariation methods embedded in a two‐stage neural network predictor. Some unique features of our approach are (1) the tuning between the classical and covariation features depending on the depth of the input alignment and (2) a hybrid approach to generate deepest possible multiple‐sequence alignments by combining jackHMMer and HHblits. We discuss the CONSIP2 pipeline, our results and show that where the method underperformed, the major factor was relying on a fixed set of parameters for the initial sequence alignments and not attempting to perform domain splitting as a preprocessing step. Proteins 2016; 84(Suppl 1):145–151. © 2015 The Authors. Proteins: Structure, Function, and Bioinformatics Published by Wiley Periodicals, Inc. PMID:26205532

  16. How Accurately Can We Predict Eclipses for Algol? (Poster abstract)

    NASA Astrophysics Data System (ADS)

    Turner, D.

    2016-06-01

    (Abstract only) beta Persei, or Algol, is a very well known eclipsing binary system consisting of a late B-type dwarf that is regularly eclipsed by a GK subgiant every 2.867 days. Eclipses, which last about 8 hours, are regular enough that predictions for times of minima are published in various places, Sky & Telescope magazine and The Observer's Handbook, for example. But eclipse minimum lasts for less than a half hour, whereas subtle mistakes in the current ephemeris for the star can result in predictions that are off by a few hours or more. The Algol system is fairly complex, with the Algol A and Algol B eclipsing system also orbited by Algol C with an orbital period of nearly 2 years. Added to that are complex long-term O-C variations with a periodicity of almost two centuries that, although suggested by Hoffmeister to be spurious, fit the type of light travel time variations expected for a fourth star also belonging to the system. The AB sub-system also undergoes mass transfer events that add complexities to its O-C behavior. Is it actually possible to predict precise times of eclipse minima for Algol months in advance given such complications, or is it better to encourage ongoing observations of the star so that O-C variations can be tracked in real time?

  17. Fluid flow in nanopores: Accurate boundary conditions for carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Sokhan, Vladimir P.; Nicholson, David; Quirke, Nicholas

    2002-11-01

    Steady-state Poiseuille flow of a simple fluid in carbon nanopores under a gravitylike force is simulated using a realistic empirical many-body potential model for carbon. Building on our previous study of slit carbon nanopores we show that fluid flow in a nanotube is also characterized by a large slip length. By analyzing temporal profiles of the velocity components of particles colliding with the wall we obtain values of the Maxwell coefficient defining the fraction of molecules thermalized by the wall and, for the first time, propose slip boundary conditions for smooth continuum surfaces such that they are equivalent in adsorption, diffusion, and fluid flow properties to fully dynamic atomistic models.

  18. Accurate and predictive antibody repertoire profiling by molecular amplification fingerprinting

    PubMed Central

    Khan, Tarik A.; Friedensohn, Simon; de Vries, Arthur R. Gorter; Straszewski, Jakub; Ruscheweyh, Hans-Joachim; Reddy, Sai T.

    2016-01-01

    High-throughput antibody repertoire sequencing (Ig-seq) provides quantitative molecular information on humoral immunity. However, Ig-seq is compromised by biases and errors introduced during library preparation and sequencing. By using synthetic antibody spike-in genes, we determined that primer bias from multiplex polymerase chain reaction (PCR) library preparation resulted in antibody frequencies with only 42 to 62% accuracy. Additionally, Ig-seq errors resulted in antibody diversity measurements being overestimated by up to 5000-fold. To rectify this, we developed molecular amplification fingerprinting (MAF), which uses unique molecular identifier (UID) tagging before and during multiplex PCR amplification, which enabled tagging of transcripts while accounting for PCR efficiency. Combined with a bioinformatic pipeline, MAF bias correction led to measurements of antibody frequencies with up to 99% accuracy. We also used MAF to correct PCR and sequencing errors, resulting in enhanced accuracy of full-length antibody diversity measurements, achieving 98 to 100% error correction. Using murine MAF-corrected data, we established a quantitative metric of recent clonal expansion—the intraclonal diversity index—which measures the number of unique transcripts associated with an antibody clone. We used this intraclonal diversity index along with antibody frequencies and somatic hypermutation to build a logistic regression model for prediction of the immunological status of clones. The model was able to predict clonal status with high confidence but only when using MAF error and bias corrected Ig-seq data. Improved accuracy by MAF provides the potential to greatly advance Ig-seq and its utility in immunology and biotechnology. PMID:26998518

  19. Device for accurately measuring mass flow of gases

    DOEpatents

    Hylton, James O.; Remenyik, Carl J.

    1994-01-01

    A device for measuring mass flow of gases which utilizes a substantially buoyant pressure vessel suspended within a fluid/liquid in an enclosure. The pressure vessel is connected to a weighing device for continuously determining weight change of the vessel as a function of the amount of gas within the pressure vessel. In the preferred embodiment, this pressure vessel is formed from inner and outer right circular cylindrical hulls, with a volume between the hulls being vented to the atmosphere external the enclosure. The fluid/liquid, normally in the form of water typically with an added detergent, is contained within an enclosure with the fluid/liquid being at a level such that the pressure vessel is suspended beneath this level but above a bottom of the enclosure. The buoyant pressure vessel can be interconnected with selected valves to an auxiliary pressure vessel so that initial flow can be established to or from the auxiliary pressure vessel prior to flow to or from the buoyant pressure vessel.

  20. Device for accurately measuring mass flow of gases

    DOEpatents

    Hylton, J.O.; Remenyik, C.J.

    1994-08-09

    A device for measuring mass flow of gases which utilizes a substantially buoyant pressure vessel suspended within a fluid/liquid in an enclosure is disclosed. The pressure vessel is connected to a weighing device for continuously determining weight change of the vessel as a function of the amount of gas within the pressure vessel. In the preferred embodiment, this pressure vessel is formed from inner and outer right circular cylindrical hulls, with a volume between the hulls being vented to the atmosphere external the enclosure. The fluid/liquid, normally in the form of water typically with an added detergent, is contained within an enclosure with the fluid/liquid being at a level such that the pressure vessel is suspended beneath this level but above a bottom of the enclosure. The buoyant pressure vessel can be interconnected with selected valves to an auxiliary pressure vessel so that initial flow can be established to or from the auxiliary pressure vessel prior to flow to or from the buoyant pressure vessel. 5 figs.

  1. Microgravity Geyser and Flow Field Prediction

    NASA Technical Reports Server (NTRS)

    Hochstein, J. I.; Marchetta, J. G.; Thornton, R. J.

    2006-01-01

    Modeling and prediction of flow fields and geyser formation in microgravity cryogenic propellant tanks was investigated. A computational simulation was used to reproduce the test matrix of experimental results performed by other investigators, as well as to model the flows in a larger tank. An underprediction of geyser height by the model led to a sensitivity study to determine if variations in surface tension coefficient, contact angle, or jet pipe turbulence significantly influence the simulations. It was determined that computational geyser height is not sensitive to slight variations in any of these items. An existing empirical correlation based on dimensionless parameters was re-examined in an effort to improve the accuracy of geyser prediction. This resulted in the proposal for a re-formulation of two dimensionless parameters used in the correlation; the non-dimensional geyser height and the Bond number. It was concluded that the new non-dimensional geyser height shows little promise. Although further data will be required to make a definite judgement, the reformulation of the Bond number provided correlations that are more accurate and appear to be more general than the previously established correlation.

  2. Accurate predictions for the production of vaporized water

    SciTech Connect

    Morin, E.; Montel, F.

    1995-12-31

    The production of water vaporized in the gas phase is controlled by the local conditions around the wellbore. The pressure gradient applied to the formation creates a sharp increase of the molar water content in the hydrocarbon phase approaching the well; this leads to a drop in the pore water saturation around the wellbore. The extent of the dehydrated zone which is formed is the key controlling the bottom-hole content of vaporized water. The maximum water content in the hydrocarbon phase at a given pressure, temperature and salinity is corrected by capillarity or adsorption phenomena depending on the actual water saturation. Describing the mass transfer of the water between the hydrocarbon phases and the aqueous phase into the tubing gives a clear idea of vaporization effects on the formation of scales. Field example are presented for gas fields with temperatures ranging between 140{degrees}C and 180{degrees}C, where water vaporization effects are significant. Conditions for salt plugging in the tubing are predicted.

  3. Change in BMI accurately predicted by social exposure to acquaintances.

    PubMed

    Oloritun, Rahman O; Ouarda, Taha B M J; Moturu, Sai; Madan, Anmol; Pentland, Alex Sandy; Khayal, Inas

    2013-01-01

    Research has mostly focused on obesity and not on processes of BMI change more generally, although these may be key factors that lead to obesity. Studies have suggested that obesity is affected by social ties. However these studies used survey based data collection techniques that may be biased toward select only close friends and relatives. In this study, mobile phone sensing techniques were used to routinely capture social interaction data in an undergraduate dorm. By automating the capture of social interaction data, the limitations of self-reported social exposure data are avoided. This study attempts to understand and develop a model that best describes the change in BMI using social interaction data. We evaluated a cohort of 42 college students in a co-located university dorm, automatically captured via mobile phones and survey based health-related information. We determined the most predictive variables for change in BMI using the least absolute shrinkage and selection operator (LASSO) method. The selected variables, with gender, healthy diet category, and ability to manage stress, were used to build multiple linear regression models that estimate the effect of exposure and individual factors on change in BMI. We identified the best model using Akaike Information Criterion (AIC) and R(2). This study found a model that explains 68% (p<0.0001) of the variation in change in BMI. The model combined social interaction data, especially from acquaintances, and personal health-related information to explain change in BMI. This is the first study taking into account both interactions with different levels of social interaction and personal health-related information. Social interactions with acquaintances accounted for more than half the variation in change in BMI. This suggests the importance of not only individual health information but also the significance of social interactions with people we are exposed to, even people we may not consider as close friends.

  4. Accurate solutions for transonic viscous flow over finite wings

    NASA Technical Reports Server (NTRS)

    Vatsa, V. N.

    1986-01-01

    An explicit multistage Runge-Kutta type time-stepping scheme is used for solving the three-dimensional, compressible, thin-layer Navier-Stokes equations. A finite-volume formulation is employed to facilitate treatment of complex grid topologies encountered in three-dimensional calculations. Convergence to steady state is expedited through usage of acceleration techniques. Further numerical efficiency is achieved through vectorization of the computer code. The accuracy of the overall scheme is evaluated by comparing the computed solutions with the experimental data for a finite wing under different test conditions in the transonic regime. A grid refinement study ir conducted to estimate the grid requirements for adequate resolution of salient features of such flows.

  5. Predicting Flow-Induced Vibrations In A Convoluted Hose

    NASA Technical Reports Server (NTRS)

    Harvey, Stuart A.

    1994-01-01

    Composite model constructed from two less accurate models. Predicts approximately frequencies and modes of vibrations induced by flows of various fluids in convoluted hose. Based partly on spring-and-lumped-mass representation of dynamics involving springiness and mass of convolution of hose and density of fluid in hose.

  6. Innovative Flow Cytometry Allows Accurate Identification of Rare Circulating Cells Involved in Endothelial Dysfunction

    PubMed Central

    Boraldi, Federica; Bartolomeo, Angelica; De Biasi, Sara; Orlando, Stefania; Costa, Sonia; Cossarizza, Andrea; Quaglino, Daniela

    2016-01-01

    Introduction Although rare, circulating endothelial and progenitor cells could be considered as markers of endothelial damage and repair potential, possibly predicting the severity of cardiovascular manifestations. A number of studies highlighted the role of these cells in age-related diseases, including those characterized by ectopic calcification. Nevertheless, their use in clinical practice is still controversial, mainly due to difficulties in finding reproducible and accurate methods for their determination. Methods Circulating mature cells (CMC, CD45-, CD34+, CD133-) and circulating progenitor cells (CPC, CD45dim, CD34bright, CD133+) were investigated by polychromatic high-speed flow cytometry to detect the expression of endothelial (CD309+) or osteogenic (BAP+) differentiation markers in healthy subjects and in patients affected by peripheral vascular manifestations associated with ectopic calcification. Results This study shows that: 1) polychromatic flow cytometry represents a valuable tool to accurately identify rare cells; 2) the balance of CD309+ on CMC/CD309+ on CPC is altered in patients affected by peripheral vascular manifestations, suggesting the occurrence of vascular damage and low repair potential; 3) the increase of circulating cells exhibiting a shift towards an osteoblast-like phenotype (BAP+) is observed in the presence of ectopic calcification. Conclusion Differences between healthy subjects and patients with ectopic calcification indicate that this approach may be useful to better evaluate endothelial dysfunction in a clinical context. PMID:27560136

  7. Navier-Stokes predictions of multifunction nozzle flows

    NASA Technical Reports Server (NTRS)

    Wilmoth, Richard G.; Leavitt, Laurence D.

    1987-01-01

    A two-dimensional, Navier-Stokes code developed by Imlay based on the implicit, finite-volume method of MacCormack has been applied to the prediction of the flow fields and performance of several nonaxisymmetric, convergent-divergent nozzles with and without thrust vectoring. Comparisons of predictions with experiment show that the Navier-Stokes code can accurately predict both the flow fields and performance for nonaxisymmetric nozzles where the flow is predominantly two-dimensional and at nozzle pressure ratios at or above the design values. Discrepancies between predictions and experiment are noted at lower nozzle pressure ratios where separation typically occurs in portions of the nozzle. The overall trends versus parameters such as nozzle pressure ratio, flap angle, and vector angle were generally predicted correctly.

  8. Navier-Stokes predictions of multifunction nozzle flows

    NASA Astrophysics Data System (ADS)

    Wilmoth, Richard G.; Leavitt, Laurence D.

    1987-10-01

    A two-dimensional, Navier-Stokes code developed by Imlay based on the implicit, finite-volume method of MacCormack has been applied to the prediction of the flow fields and performance of several nonaxisymmetric, convergent-divergent nozzles with and without thrust vectoring. Comparisons of predictions with experiment show that the Navier-Stokes code can accurately predict both the flow fields and performance for nonaxisymmetric nozzles where the flow is predominantly two-dimensional and at nozzle pressure ratios at or above the design values. Discrepancies between predictions and experiment are noted at lower nozzle pressure ratios where separation typically occurs in portions of the nozzle. The overall trends versus parameters such as nozzle pressure ratio, flap angle, and vector angle were generally predicted correctly.

  9. Development of Next Generation Multiphase Pipe Flow Prediction Tools

    SciTech Connect

    Cem Sarica; Holden Zhang

    2006-05-31

    The developments of oil and gas fields in deep waters (5000 ft and more) will become more common in the future. It is inevitable that production systems will operate under multiphase flow conditions (simultaneous flow of gas, oil and water possibly along with sand, hydrates, and waxes). Multiphase flow prediction tools are essential for every phase of hydrocarbon recovery from design to operation. Recovery from deep-waters poses special challenges and requires accurate multiphase flow predictive tools for several applications, including the design and diagnostics of the production systems, separation of phases in horizontal wells, and multiphase separation (topside, seabed or bottom-hole). It is crucial for any multiphase separation technique, either at topside, seabed or bottom-hole, to know inlet conditions such as flow rates, flow patterns, and volume fractions of gas, oil and water coming into the separation devices. Therefore, the development of a new generation of multiphase flow predictive tools is needed. The overall objective of the proposed study is to develop a unified model for gas-oil-water three-phase flow in wells, flow lines, and pipelines to predict flow characteristics such as flow patterns, phase distributions, and pressure gradient encountered during petroleum production at different flow conditions (pipe diameter and inclination, fluid properties and flow rates). In the current multiphase modeling approach, flow pattern and flow behavior (pressure gradient and phase fractions) prediction modeling are separated. Thus, different models based on different physics are employed, causing inaccuracies and discontinuities. Moreover, oil and water are treated as a pseudo single phase, ignoring the distinct characteristics of both oil and water, and often resulting in inaccurate design that leads to operational problems. In this study, a new model is being developed through a theoretical and experimental study employing a revolutionary approach. The

  10. A Single Linear Prediction Filter that Accurately Predicts the AL Index

    NASA Astrophysics Data System (ADS)

    McPherron, R. L.; Chu, X.

    2015-12-01

    The AL index is a measure of the strength of the westward electrojet flowing along the auroral oval. It has two components: one from the global DP-2 current system and a second from the DP-1 current that is more localized near midnight. It is generally believed that the index a very poor measure of these currents because of its dependence on the distance of stations from the source of the two currents. In fact over season and solar cycle the coupling strength defined as the steady state ratio of the output AL to the input coupling function varies by a factor of four. There are four factors that lead to this variation. First is the equinoctial effect that modulates coupling strength with peaks (strongest coupling) at the equinoxes. Second is the saturation of the polar cap potential which decreases coupling strength as the strength of the driver increases. Since saturation occurs more frequently at solar maximum we obtain the result that maximum coupling strength occurs at equinox at solar minimum. A third factor is ionospheric conductivity with stronger coupling at summer solstice as compared to winter. The fourth factor is the definition of a solar wind coupling function appropriate to a given index. We have developed an optimum coupling function depending on solar wind speed, density, transverse magnetic field, and IMF clock angle which is better than previous functions. Using this we have determined the seasonal variation of coupling strength and developed an inverse function that modulates the optimum coupling function so that all seasonal variation is removed. In a similar manner we have determined the dependence of coupling strength on solar wind driver strength. The inverse of this function is used to scale a linear prediction filter thus eliminating the dependence on driver strength. Our result is a single linear filter that is adjusted in a nonlinear manner by driver strength and an optimum coupling function that is seasonal modulated. Together this

  11. Development of Next Generation Multiphase Pipe Flow Prediction Tools

    SciTech Connect

    Tulsa Fluid Flow

    2008-08-31

    The developments of fields in deep waters (5000 ft and more) is a common occurrence. It is inevitable that production systems will operate under multiphase flow conditions (simultaneous flow of gas-oil-and water possibly along with sand, hydrates, and waxes). Multiphase flow prediction tools are essential for every phase of the hydrocarbon recovery from design to operation. The recovery from deep-waters poses special challenges and requires accurate multiphase flow predictive tools for several applications including the design and diagnostics of the production systems, separation of phases in horizontal wells, and multiphase separation (topside, seabed or bottom-hole). It is very crucial to any multiphase separation technique that is employed either at topside, seabed or bottom-hole to know inlet conditions such as the flow rates, flow patterns, and volume fractions of gas, oil and water coming into the separation devices. The overall objective was to develop a unified model for gas-oil-water three-phase flow in wells, flow lines, and pipelines to predict the flow characteristics such as flow patterns, phase distributions, and pressure gradient encountered during petroleum production at different flow conditions (pipe diameter and inclination, fluid properties and flow rates). The project was conducted in two periods. In Period 1 (four years), gas-oil-water flow in pipes were investigated to understand the fundamental physical mechanisms describing the interaction between the gas-oil-water phases under flowing conditions, and a unified model was developed utilizing a novel modeling approach. A gas-oil-water pipe flow database including field and laboratory data was formed in Period 2 (one year). The database was utilized in model performance demonstration. Period 1 primarily consisted of the development of a unified model and software to predict the gas-oil-water flow, and experimental studies of the gas-oil-water project, including flow behavior description and

  12. Physical and Numerical Model Studies of Cross-flow Turbines Towards Accurate Parameterization in Array Simulations

    NASA Astrophysics Data System (ADS)

    Wosnik, M.; Bachant, P.

    2014-12-01

    Cross-flow turbines, often referred to as vertical-axis turbines, show potential for success in marine hydrokinetic (MHK) and wind energy applications, ranging from small- to utility-scale installations in tidal/ocean currents and offshore wind. As turbine designs mature, the research focus is shifting from individual devices to the optimization of turbine arrays. It would be expensive and time-consuming to conduct physical model studies of large arrays at large model scales (to achieve sufficiently high Reynolds numbers), and hence numerical techniques are generally better suited to explore the array design parameter space. However, since the computing power available today is not sufficient to conduct simulations of the flow in and around large arrays of turbines with fully resolved turbine geometries (e.g., grid resolution into the viscous sublayer on turbine blades), the turbines' interaction with the energy resource (water current or wind) needs to be parameterized, or modeled. Models used today--a common model is the actuator disk concept--are not able to predict the unique wake structure generated by cross-flow turbines. This wake structure has been shown to create "constructive" interference in some cases, improving turbine performance in array configurations, in contrast with axial-flow, or horizontal axis devices. Towards a more accurate parameterization of cross-flow turbines, an extensive experimental study was carried out using a high-resolution turbine test bed with wake measurement capability in a large cross-section tow tank. The experimental results were then "interpolated" using high-fidelity Navier--Stokes simulations, to gain insight into the turbine's near-wake. The study was designed to achieve sufficiently high Reynolds numbers for the results to be Reynolds number independent with respect to turbine performance and wake statistics, such that they can be reliably extrapolated to full scale and used for model validation. The end product of

  13. Predicting Information Flows in Network Traffic.

    ERIC Educational Resources Information Center

    Hinich, Melvin J.; Molyneux, Robert E.

    2003-01-01

    Discusses information flow in networks and predicting network traffic and describes a study that uses time series analysis on a day's worth of Internet log data. Examines nonlinearity and traffic invariants, and suggests that prediction of network traffic may not be possible with current techniques. (Author/LRW)

  14. Equilibrium gas flow computations. I - Accurate and efficient calculation of equilibrium gas properties

    NASA Technical Reports Server (NTRS)

    Liu, Yen; Vinokur, Marcel

    1989-01-01

    This paper treats the accurate and efficient calculation of thermodynamic properties of arbitrary gas mixtures for equilibrium flow computations. New improvements in the Stupochenko-Jaffe model for the calculation of thermodynamic properties of diatomic molecules are presented. A unified formulation of equilibrium calculations for gas mixtures in terms of irreversible entropy is given. Using a highly accurate thermo-chemical data base, a new, efficient and vectorizable search algorithm is used to construct piecewise interpolation procedures with generate accurate thermodynamic variable and their derivatives required by modern computational algorithms. Results are presented for equilibrium air, and compared with those given by the Srinivasan program.

  15. Predicting Peak Flows following Forest Fires

    NASA Astrophysics Data System (ADS)

    Elliot, William J.; Miller, Mary Ellen; Dobre, Mariana

    2016-04-01

    Following forest fires, peak flows in perennial and ephemeral streams often increase by a factor of 10 or more. This increase in peak flow rate may overwhelm existing downstream structures, such as road culverts, causing serious damage to road fills at stream crossings. In order to predict peak flow rates following wildfires, we have applied two different tools. One is based on the U.S.D.A Natural Resource Conservation Service Curve Number Method (CN), and the other is by applying the Water Erosion Prediction Project (WEPP) to the watershed. In our presentation, we will describe the science behind the two methods, and present the main variables for each model. We will then provide an example of a comparison of the two methods to a fire-prone watershed upstream of the City of Flagstaff, Arizona, USA, where a fire spread model was applied for current fuel loads, and for likely fuel loads following a fuel reduction treatment. When applying the curve number method, determining the time to peak flow can be problematic for low severity fires because the runoff flow paths are both surface and through shallow lateral flow. The WEPP watershed version incorporates shallow lateral flow into stream channels. However, the version of the WEPP model that was used for this study did not have channel routing capabilities, but rather relied on regression relationships to estimate peak flows from individual hillslope polygon peak runoff rates. We found that the two methods gave similar results if applied correctly, with the WEPP predictions somewhat greater than the CN predictions. Later releases of the WEPP model have incorporated alternative methods for routing peak flows that need to be evaluated.

  16. A time-accurate implicit method for chemical non-equilibrium flows at all speeds

    NASA Technical Reports Server (NTRS)

    Shuen, Jian-Shun

    1992-01-01

    A new time accurate coupled solution procedure for solving the chemical non-equilibrium Navier-Stokes equations over a wide range of Mach numbers is described. The scheme is shown to be very efficient and robust for flows with velocities ranging from M less than or equal to 10(exp -10) to supersonic speeds.

  17. MONA: An accurate two-phase well flow model based on phase slippage

    SciTech Connect

    Asheim, H.

    1984-10-01

    In two phase flow, holdup and pressure loss are related to interfacial slippage. A model based on the slippage concept has been developed and tested using production well data from Forties, the Ekofisk area, and flowline data from Prudhoe Bay. The model developed turned out considerably more accurate than the standard models used for comparison.

  18. Mind-set and close relationships: when bias leads to (In)accurate predictions.

    PubMed

    Gagné, F M; Lydon, J E

    2001-07-01

    The authors investigated whether mind-set influences the accuracy of relationship predictions. Because people are more biased in their information processing when thinking about implementing an important goal, relationship predictions made in an implemental mind-set were expected to be less accurate than those made in a more impartial deliberative mind-set. In Study 1, open-ended thoughts of students about to leave for university were coded for mind-set. In Study 2, mind-set about a major life goal was assessed using a self-report measure. In Study 3, mind-set was experimentally manipulated. Overall, mind-set interacted with forecasts to predict relationship survival. Forecasts were more accurate in a deliberative mind-set than in an implemental mind-set. This effect was more pronounced for long-term than for short-term relationship survival. Finally, deliberatives were not pessimistic; implementals were unduly optimistic.

  19. A flux monitoring method for easy and accurate flow rate measurement in pressure-driven flows.

    PubMed

    Siria, Alessandro; Biance, Anne-Laure; Ybert, Christophe; Bocquet, Lydéric

    2012-03-01

    We propose a low-cost and versatile method to measure flow rate in microfluidic channels under pressure-driven flows, thereby providing a simple characterization of the hydrodynamic permeability of the system. The technique is inspired by the current monitoring method usually employed to characterize electro-osmotic flows, and makes use of the measurement of the time-dependent electric resistance inside the channel associated with a moving salt front. We have successfully tested the method in a micrometer-size channel, as well as in a complex microfluidic channel with a varying cross-section, demonstrating its ability in detecting internal shape variations.

  20. A time-accurate algorithm for chemical non-equilibrium viscous flows at all speeds

    NASA Technical Reports Server (NTRS)

    Shuen, J.-S.; Chen, K.-H.; Choi, Y.

    1992-01-01

    A time-accurate, coupled solution procedure is described for the chemical nonequilibrium Navier-Stokes equations over a wide range of Mach numbers. This method employs the strong conservation form of the governing equations, but uses primitive variables as unknowns. Real gas properties and equilibrium chemistry are considered. Numerical tests include steady convergent-divergent nozzle flows with air dissociation/recombination chemistry, dump combustor flows with n-pentane-air chemistry, nonreacting flow in a model double annular combustor, and nonreacting unsteady driven cavity flows. Numerical results for both the steady and unsteady flows demonstrate the efficiency and robustness of the present algorithm for Mach numbers ranging from the incompressible limit to supersonic speeds.

  1. Modeling methodology for the accurate and prompt prediction of symptomatic events in chronic diseases.

    PubMed

    Pagán, Josué; Risco-Martín, José L; Moya, José M; Ayala, José L

    2016-08-01

    Prediction of symptomatic crises in chronic diseases allows to take decisions before the symptoms occur, such as the intake of drugs to avoid the symptoms or the activation of medical alarms. The prediction horizon is in this case an important parameter in order to fulfill the pharmacokinetics of medications, or the time response of medical services. This paper presents a study about the prediction limits of a chronic disease with symptomatic crises: the migraine. For that purpose, this work develops a methodology to build predictive migraine models and to improve these predictions beyond the limits of the initial models. The maximum prediction horizon is analyzed, and its dependency on the selected features is studied. A strategy for model selection is proposed to tackle the trade off between conservative but robust predictive models, with respect to less accurate predictions with higher horizons. The obtained results show a prediction horizon close to 40min, which is in the time range of the drug pharmacokinetics. Experiments have been performed in a realistic scenario where input data have been acquired in an ambulatory clinical study by the deployment of a non-intrusive Wireless Body Sensor Network. Our results provide an effective methodology for the selection of the future horizon in the development of prediction algorithms for diseases experiencing symptomatic crises. PMID:27260782

  2. SIFTER search: a web server for accurate phylogeny-based protein function prediction.

    PubMed

    Sahraeian, Sayed M; Luo, Kevin R; Brenner, Steven E

    2015-07-01

    We are awash in proteins discovered through high-throughput sequencing projects. As only a minuscule fraction of these have been experimentally characterized, computational methods are widely used for automated annotation. Here, we introduce a user-friendly web interface for accurate protein function prediction using the SIFTER algorithm. SIFTER is a state-of-the-art sequence-based gene molecular function prediction algorithm that uses a statistical model of function evolution to incorporate annotations throughout the phylogenetic tree. Due to the resources needed by the SIFTER algorithm, running SIFTER locally is not trivial for most users, especially for large-scale problems. The SIFTER web server thus provides access to precomputed predictions on 16 863 537 proteins from 232 403 species. Users can explore SIFTER predictions with queries for proteins, species, functions, and homologs of sequences not in the precomputed prediction set. The SIFTER web server is accessible at http://sifter.berkeley.edu/ and the source code can be downloaded.

  3. ANFIS modeling for prediction of particle motions in fluid flows

    NASA Astrophysics Data System (ADS)

    Safdari, Arman; Kim, Kyung Chun

    2015-11-01

    Accurate dynamic analysis of parcel of solid particles driven in fluid flow system is of interest for many natural and industrial applications such as sedimentation process, study of cloud particles in atmosphere, etc. In this paper, numerical modeling of solid particles in incompressible flow using Eulerian-Lagrangian approach is carried out to investigate the dynamic behavior of particles in different flow conditions; channel and cavity flow. Although modern computers have been well developed, the high computational time and costs for this kind of problems are still demanded. The Lattice Boltzmann Method (LBM) is used to simulate fluid flows and combined with the Lagrangian approach to predict the motion of particles in the range of masses. Some particles are selected, and subjected to Adaptive-network-based fuzzy inference system (ANFIS) to predict the trajectory of moving solid particles. Using a hybrid learning procedure from computational particle movement, the ANFIS can construct an input-output mapping based on fuzzy if-then rules and stipulated computational fluid dynamics prediction pairs. The obtained results from ANFIS algorithm is validated and compared with the set of benchmark data provided based on point-like approach coupled with the LBM method.

  4. Factors affecting the accurate determination of cerebrovascular blood flow using high-speed droplet imaging

    NASA Astrophysics Data System (ADS)

    Rudin, Stephen; Divani, Afshin; Wakhloo, Ajay K.; Lieber, Baruch B.; Granger, William; Bednarek, Daniel R.; Yang, Chang-Ying J.

    1998-07-01

    Detailed cerebrovascular blood flow can be more accurately determined radiographically from the new droplet tracking method previously introduced by the authors than from standard soluble contrast techniques. For example, arteriovenous malformation (AVM) transit times which are crucial for proper glue embolization treatments, were shown to be about half when using droplets compared to those measured using soluble contrast techniques. In this work, factors such as x-ray pulse duration, frame rate, system spatial resolution (focal spot size), droplet size, droplet and system contrast parameters, and system noise are considered in relation to their affect on the accurate determination of droplet location and velocity.

  5. Numerical prediction of turbulent oscillating flow and associated heat transfer

    NASA Technical Reports Server (NTRS)

    Koehler, W. J.; Patankar, S. V.; Ibele, W. E.

    1991-01-01

    A crucial point for further development of engines is the optimization of its heat exchangers which operate under oscillatory flow conditions. It has been found that the most important thermodynamic uncertainties in the Stirling engine designs for space power are in the heat transfer between gas and metal in all engine components and in the pressure drop across the heat exchanger components. So far, performance codes cannot predict the power output of a Stirling engine reasonably enough if used for a wide variety of engines. Thus, there is a strong need for better performance codes. However, a performance code is not concerned with the details of the flow. This information must be provided externally. While analytical relationships exist for laminar oscillating flow, there has been hardly any information about transitional and turbulent oscillating flow, which could be introduced into the performance codes. In 1986, a survey by Seume and Simon revealed that most Stirling engine heat exchangers operate in the transitional and turbulent regime. Consequently, research has since focused on the unresolved issue of transitional and turbulent oscillating flow and heat transfer. Since 1988, the University of Minnesota oscillating flow facility has obtained experimental data about transitional and turbulent oscillating flow. However, since the experiments in this field are extremely difficult, lengthy, and expensive, it is advantageous to numerically simulate the flow and heat transfer accurately from first principles. Work done at the University of Minnesota on the development of such a numerical simulation is summarized.

  6. Computational Prediction of Flow-Generated Sound

    NASA Astrophysics Data System (ADS)

    Wang, Meng; Freund, Jonathan B.; Lele, Sanjiva K.

    2006-01-01

    This article provides a critical review of computational techniques for flow-noise prediction and the underlying theories. Hybrid approaches, in which the turbulent noise source field is computed and/or modeled separately from the far-field calculation, are afforded particular attention. Numerical methods and modern flow simulation techniques are discussed in terms of their suitability and accuracy for flow-noise calculations. Other topics highlighted include some important formulation and computational issues in the application of aeroacoustic theories, generalized acoustic analogies with better accounts of flow-sound interaction, and recent computational investigations of noise-control strategies. The review ends with an analysis of major challenges and key areas for improvement in order to advance the state of the art of computational aeroacoustics.

  7. Slug flow: Occurrence, consequences, and prediction

    SciTech Connect

    Hill, T.J.; Wood, D.G.

    1994-12-31

    BP Exploration currently has an interest in hundreds of kilometers of operating multiphase flowlines. Most of the company`s proposed field developments also involve multiphase flowlines. A large number of these do or will experience slug flow, either as the normal flow regime, or as a result of transient behavior. Data on flow regime and slug flow characteristics have been collected from many lines over the past 8 years. Information on slug characteristics from a number of different systems is presented in this paper, including velocity, length and holdup. Some unfavorable consequences of slug flow on both process performance and system integrity are highlighted, including plant shutdowns and mechanical damage. The need to be able to predict slug flow for the design of future systems, and to advise the operators of existing systems, remains a high priority for R and D activities, as ever longer and more complex multiphase systems are proposed. BP`s latest slug frequency method is described, followed by guidelines for pipework layout, and comments on current R and D on corrosion in multiphase flow.

  8. Can phenological models predict tree phenology accurately under climate change conditions?

    NASA Astrophysics Data System (ADS)

    Chuine, Isabelle; Bonhomme, Marc; Legave, Jean Michel; García de Cortázar-Atauri, Inaki; Charrier, Guillaume; Lacointe, André; Améglio, Thierry

    2014-05-01

    The onset of the growing season of trees has been globally earlier by 2.3 days/decade during the last 50 years because of global warming and this trend is predicted to continue according to climate forecast. The effect of temperature on plant phenology is however not linear because temperature has a dual effect on bud development. On one hand, low temperatures are necessary to break bud dormancy, and on the other hand higher temperatures are necessary to promote bud cells growth afterwards. Increasing phenological changes in temperate woody species have strong impacts on forest trees distribution and productivity, as well as crops cultivation areas. Accurate predictions of trees phenology are therefore a prerequisite to understand and foresee the impacts of climate change on forests and agrosystems. Different process-based models have been developed in the last two decades to predict the date of budburst or flowering of woody species. They are two main families: (1) one-phase models which consider only the ecodormancy phase and make the assumption that endodormancy is always broken before adequate climatic conditions for cell growth occur; and (2) two-phase models which consider both the endodormancy and ecodormancy phases and predict a date of dormancy break which varies from year to year. So far, one-phase models have been able to predict accurately tree bud break and flowering under historical climate. However, because they do not consider what happens prior to ecodormancy, and especially the possible negative effect of winter temperature warming on dormancy break, it seems unlikely that they can provide accurate predictions in future climate conditions. It is indeed well known that a lack of low temperature results in abnormal pattern of bud break and development in temperate fruit trees. An accurate modelling of the dormancy break date has thus become a major issue in phenology modelling. Two-phases phenological models predict that global warming should delay

  9. Multilayer perceptron neural network for flow prediction.

    PubMed

    Araujo, P; Astray, G; Ferrerio-Lage, J A; Mejuto, J C; Rodriguez-Suarez, J A; Soto, B

    2011-01-01

    Artificial neural networks (ANNs) have proven to be a tool for characterizing, modeling and predicting many of the non-linear hydrological processes such as rainfall-runoff, groundwater evaluation or simulation of water quality. After proper training they are able to generate satisfactory predictive results for many of these processes. In this paper they have been used to predict 1 or 2 days ahead the average and maximum daily flow of a river in a small forest headwaters in northwestern Spain. The inputs used were the flow and climate data (precipitation, temperature, relative humidity, solar radiation and wind speed) as recorded in the basin between 2003 and 2008. Climatic data have been utilized in a disaggregated form by considering each one as an input variable in ANN(1), or in an aggregated form by its use in the calculation of evapotranspiration and using this as input variable in ANN(2). Both ANN(1) and ANN(2), after being trained with the data for the period 2003-2007, have provided a good fit between estimated and observed data, with R(2) values exceeding 0.95. Subsequently, its operation has been verified making use of the data for the year 2008. The correlation coefficients obtained between the data estimated by ANNs and those observed were in all cases superior to 0.85, confirming the capacity of ANNs as a model for predicting average and maximum daily flow 1 or 2 days in advance.

  10. Invited article: Time accurate mass flow measurements of solid-fueled systems.

    PubMed

    Olliges, Jordan D; Lilly, Taylor C; Joslyn, Thomas B; Ketsdever, Andrew D

    2008-10-01

    A novel diagnostic method is described that utilizes a thrust stand mass balance (TSMB) to directly measure time-accurate mass flow from a solid-fuel thruster. The accuracy of the TSMB mass flow measurement technique was demonstrated in three ways including the use of an idealized numerical simulation, verifying a fluid mass calibration with high-speed digital photography, and by measuring mass loss in more than 30 hybrid rocket motor firings. Dynamic response of the mass balance was assessed through weight calibration and used to derive spring, damping, and mass moment of inertia coefficients for the TSMB. These dynamic coefficients were used to determine the mass flow rate and total mass loss within an acrylic and gaseous oxygen hybrid rocket motor firing. Intentional variations in the oxygen flow rate resulted in corresponding variations in the total propellant mass flow as expected. The TSMB was optimized to determine mass losses of up to 2.5 g and measured total mass loss to within 2.5% of that calculated by a NIST-calibrated digital scale. Using this method, a mass flow resolution of 0.0011 g/s or 2% of the average mass flow in this study has been achieved.

  11. Recommendations for Achieving Accurate Numerical Simulation of Tip Clearance Flows in Transonic Compressor Rotors

    NASA Technical Reports Server (NTRS)

    VanZante, Dale E.; Strazisar, Anthony J.; Wood, Jerry R,; Hathaway, Michael D.; Okiishi, Theodore H.

    2000-01-01

    The tip clearance flows of transonic compressor rotors are important because they have a significant impact on rotor and stage performance. While numerical simulations of these flows are quite sophisticated. they are seldom verified through rigorous comparisons of numerical and measured data because these kinds of measurements are rare in the detail necessary to be useful in high-speed machines. In this paper we compare measured tip clearance flow details (e.g. trajectory and radial extent) with corresponding data obtained from a numerical simulation. Recommendations for achieving accurate numerical simulation of tip clearance flows are presented based on this comparison. Laser Doppler Velocimeter (LDV) measurements acquired in a transonic compressor rotor, NASA Rotor 35, are used. The tip clearance flow field of this transonic rotor was simulated using a Navier-Stokes turbomachinery solver that incorporates an advanced k-epsilon turbulence model derived for flows that are not in local equilibrium. Comparison between measured and simulated results indicates that simulation accuracy is primarily dependent upon the ability of the numerical code to resolve important details of a wall-bounded shear layer formed by the relative motion between the over-tip leakage flow and the shroud wall. A simple method is presented for determining the strength of this shear layer.

  12. Can phenological models predict tree phenology accurately in the future? The unrevealed hurdle of endodormancy break.

    PubMed

    Chuine, Isabelle; Bonhomme, Marc; Legave, Jean-Michel; García de Cortázar-Atauri, Iñaki; Charrier, Guillaume; Lacointe, André; Améglio, Thierry

    2016-10-01

    The onset of the growing season of trees has been earlier by 2.3 days per decade during the last 40 years in temperate Europe because of global warming. The effect of temperature on plant phenology is, however, not linear because temperature has a dual effect on bud development. On one hand, low temperatures are necessary to break bud endodormancy, and, on the other hand, higher temperatures are necessary to promote bud cell growth afterward. Different process-based models have been developed in the last decades to predict the date of budbreak of woody species. They predict that global warming should delay or compromise endodormancy break at the species equatorward range limits leading to a delay or even impossibility to flower or set new leaves. These models are classically parameterized with flowering or budbreak dates only, with no information on the endodormancy break date because this information is very scarce. Here, we evaluated the efficiency of a set of phenological models to accurately predict the endodormancy break dates of three fruit trees. Our results show that models calibrated solely with budbreak dates usually do not accurately predict the endodormancy break date. Providing endodormancy break date for the model parameterization results in much more accurate prediction of this latter, with, however, a higher error than that on budbreak dates. Most importantly, we show that models not calibrated with endodormancy break dates can generate large discrepancies in forecasted budbreak dates when using climate scenarios as compared to models calibrated with endodormancy break dates. This discrepancy increases with mean annual temperature and is therefore the strongest after 2050 in the southernmost regions. Our results claim for the urgent need of massive measurements of endodormancy break dates in forest and fruit trees to yield more robust projections of phenological changes in a near future. PMID:27272707

  13. Can phenological models predict tree phenology accurately in the future? The unrevealed hurdle of endodormancy break.

    PubMed

    Chuine, Isabelle; Bonhomme, Marc; Legave, Jean-Michel; García de Cortázar-Atauri, Iñaki; Charrier, Guillaume; Lacointe, André; Améglio, Thierry

    2016-10-01

    The onset of the growing season of trees has been earlier by 2.3 days per decade during the last 40 years in temperate Europe because of global warming. The effect of temperature on plant phenology is, however, not linear because temperature has a dual effect on bud development. On one hand, low temperatures are necessary to break bud endodormancy, and, on the other hand, higher temperatures are necessary to promote bud cell growth afterward. Different process-based models have been developed in the last decades to predict the date of budbreak of woody species. They predict that global warming should delay or compromise endodormancy break at the species equatorward range limits leading to a delay or even impossibility to flower or set new leaves. These models are classically parameterized with flowering or budbreak dates only, with no information on the endodormancy break date because this information is very scarce. Here, we evaluated the efficiency of a set of phenological models to accurately predict the endodormancy break dates of three fruit trees. Our results show that models calibrated solely with budbreak dates usually do not accurately predict the endodormancy break date. Providing endodormancy break date for the model parameterization results in much more accurate prediction of this latter, with, however, a higher error than that on budbreak dates. Most importantly, we show that models not calibrated with endodormancy break dates can generate large discrepancies in forecasted budbreak dates when using climate scenarios as compared to models calibrated with endodormancy break dates. This discrepancy increases with mean annual temperature and is therefore the strongest after 2050 in the southernmost regions. Our results claim for the urgent need of massive measurements of endodormancy break dates in forest and fruit trees to yield more robust projections of phenological changes in a near future.

  14. Predictive mapping of the natural flow regimes of France

    NASA Astrophysics Data System (ADS)

    Snelder, Ton H.; Lamouroux, Nicolas; Leathwick, John R.; Pella, Hervé; Sauquet, Eric; Shankar, Ude

    2009-06-01

    SummaryHydrologic variability is important in sustaining a variety of ecological processes in streams and rivers. Natural flow regime classifications group streams and rivers that are relatively homogeneous with respect to flow variability and have been promoted as a method of defining units for management of river flows. Although there has been considerable interest in classifying natural flow regimes, there has been less emphasis given to developing accurate methods of extrapolating these classifications to locations without flow data. We developed a method of mapping flow regime classes using boosted regression trees (BRT) that automatically fits non-linear functions and interactions between explanatory variables of flow regimes, both of which can be expected when comparing responses between complex systems such as watersheds. A natural flow regimes classification of continental France was developed from cluster analysis of 157 hydrological indices derived from 763 gauging stations representing unmodified flows. BRT models were used to predict the likelihood of gauging stations belonging to each class based on the watershed characteristics. These models were used to extrapolate the natural flow regime classification to all segments of a national river network. The performance of the BRT models were compared with other methods of assigning locations to flow regime classes, including the use of geographically contiguous regions, linear discriminant analysis (LDA) and classification and regression trees (CART). The "fitted" misclassification rate (associated with model fits) for assignment based on the BRT models was 13% whereas the fitted misclassification rates for geographically contiguous regions, LDA and CART were 52%, 44% and 39% respectively. A "predictive" misclassification rate (calculated for new cases) was estimated for assignments based on the BRT, LDA and CART models using cross validation analysis. For assignment based on the BRT models, the mean

  15. Global Crustal Heat Flow Using Random Decision Forest Prediction

    NASA Astrophysics Data System (ADS)

    Becker, J. J.; Wood, W. T.; Martin, K. M.

    2014-12-01

    We have applied supervised learning with random decision forests (RDF) to estimate, or predict, a global, densely spaced grid of crustal heat flow. The results are similar to global heat flow predictions that have been previously published but are more accurate and offer higher resolution. The training inputs are measurement values and uncertainties of existing sparsely sampled, (~8,000 locations), geographically biased, yet globally extensive, datasets of crustal heat flow. The RDF estimate is a highly non-linear empirical relationship between crustal heat flow and dozens of other parameters (attributes) that we have densely sampled, global, estimates of (e.g., crustal age, water depth, crustal thickness, seismic sound speed, seafloor temperature, sediment thickness, and sediment grain type). Synthetic attributes were key to obtaining good results using the RDF method. We created synthetic attributes by applying physical intuition and statistical analyses to the fundamental attributes. Statistics include median, kurtosis, and dozens of other functions, all calculated at every node and averaged over a variety of ranges from 5 to 500km. Other synthetic attributes are simply plausible, (e.g., distance from volcanoes, seafloor porosity, mean grain size). More than 600 densely sampled attributes are used in our prediction, and for each we estimated their relative importance. The important attributes included all those expected from geophysics, (e.g., inverse square root of age, gradient of depth, crustal thickness, crustal density, sediment thickness, distance from trenches), and some unexpected but plausible attributes, (e.g., seafloor temperature), but none that were unphysical. The simplicity of the RDF technique may also be of great interest beyond the discipline of crustal heat flow as it allows for more geologically intelligent predictions, decreasing the effect of sampling bias, and improving predictions in regions with little or no data, while rigorously

  16. Numerical prediction of flow in slender vortices

    NASA Technical Reports Server (NTRS)

    Reyna, Luis G.; Menne, Stefan

    1988-01-01

    The slender vortex approximation was investigated using the Navier-Stokes equations written in cylindrical coordinates. It is shown that, for free vortices without external pressure gradient, the breakdown length is proportional to the Reynolds number. For free vortices with adverse pressure gradients, the breakdown length is inversely proportional to the value of its gradient. For low Reynolds numbers, the predictions of the simplified system agreed well with the ones obtained from solutions of the full Navier-Stokes equations, whereas for high Reynolds numbers, the flow became quite sensitive to pressure fluctuations; it was found that the failure of the slender vortex equations corresponded to the critical condition as identified by Benjamin (1962) for inviscid flows. The predictions obtained from the approximating system were compared with available experimental results. For low swirl, a good agreement was obtained; for high swirl, on the other hand, upstream effects on the pressure gradient produced by the breakdown bubble caused poor agreement.

  17. Accurate similarity index based on activity and connectivity of node for link prediction

    NASA Astrophysics Data System (ADS)

    Li, Longjie; Qian, Lvjian; Wang, Xiaoping; Luo, Shishun; Chen, Xiaoyun

    2015-05-01

    Recent years have witnessed the increasing of available network data; however, much of those data is incomplete. Link prediction, which can find the missing links of a network, plays an important role in the research and analysis of complex networks. Based on the assumption that two unconnected nodes which are highly similar are very likely to have an interaction, most of the existing algorithms solve the link prediction problem by computing nodes' similarities. The fundamental requirement of those algorithms is accurate and effective similarity indices. In this paper, we propose a new similarity index, namely similarity based on activity and connectivity (SAC), which performs link prediction more accurately. To compute the similarity between two nodes, this index employs the average activity of these two nodes in their common neighborhood and the connectivities between them and their common neighbors. The higher the average activity is and the stronger the connectivities are, the more similar the two nodes are. The proposed index not only commendably distinguishes the contributions of paths but also incorporates the influence of endpoints. Therefore, it can achieve a better predicting result. To verify the performance of SAC, we conduct experiments on 10 real-world networks. Experimental results demonstrate that SAC outperforms the compared baselines.

  18. A time-accurate implicit method for chemically reacting flows at all Mach numbers

    NASA Technical Reports Server (NTRS)

    Withington, J. P.; Yang, V.; Shuen, J. S.

    1991-01-01

    The objective of this work is to develop a unified solution algorithm capable of treating time-accurate chemically reacting flows at all Mach numbers, ranging from molecular diffusion velocities to supersonic speeds. A rescaled pressure term is used in the momentum equation to circumvent the singular behavior of pressure at low Mach numbers. A dual time-stepping integration procedure is established. The system eigenvalues become well behaved and have the same order of magnitude, even in the very low Mach number regime. The computational efficiency for moderate and high speed flow is competitive with the conventional density-based scheme. The capabilities of the algorithm are demonstrated by applying it to selected model problems including nozzle flows and flame dynamics.

  19. Accurate prediction of the linear viscoelastic properties of highly entangled mono and bidisperse polymer melts.

    PubMed

    Stephanou, Pavlos S; Mavrantzas, Vlasis G

    2014-06-01

    We present a hierarchical computational methodology which permits the accurate prediction of the linear viscoelastic properties of entangled polymer melts directly from the chemical structure, chemical composition, and molecular architecture of the constituent chains. The method entails three steps: execution of long molecular dynamics simulations with moderately entangled polymer melts, self-consistent mapping of the accumulated trajectories onto a tube model and parameterization or fine-tuning of the model on the basis of detailed simulation data, and use of the modified tube model to predict the linear viscoelastic properties of significantly higher molecular weight (MW) melts of the same polymer. Predictions are reported for the zero-shear-rate viscosity η0 and the spectra of storage G'(ω) and loss G″(ω) moduli for several mono and bidisperse cis- and trans-1,4 polybutadiene melts as well as for their MW dependence, and are found to be in remarkable agreement with experimentally measured rheological data. PMID:24908037

  20. Accurate prediction of the linear viscoelastic properties of highly entangled mono and bidisperse polymer melts

    NASA Astrophysics Data System (ADS)

    Stephanou, Pavlos S.; Mavrantzas, Vlasis G.

    2014-06-01

    We present a hierarchical computational methodology which permits the accurate prediction of the linear viscoelastic properties of entangled polymer melts directly from the chemical structure, chemical composition, and molecular architecture of the constituent chains. The method entails three steps: execution of long molecular dynamics simulations with moderately entangled polymer melts, self-consistent mapping of the accumulated trajectories onto a tube model and parameterization or fine-tuning of the model on the basis of detailed simulation data, and use of the modified tube model to predict the linear viscoelastic properties of significantly higher molecular weight (MW) melts of the same polymer. Predictions are reported for the zero-shear-rate viscosity η0 and the spectra of storage G'(ω) and loss G″(ω) moduli for several mono and bidisperse cis- and trans-1,4 polybutadiene melts as well as for their MW dependence, and are found to be in remarkable agreement with experimentally measured rheological data.

  1. Prediction of Accurate Thermochemistry of Medium and Large Sized Radicals Using Connectivity-Based Hierarchy (CBH).

    PubMed

    Sengupta, Arkajyoti; Raghavachari, Krishnan

    2014-10-14

    Accurate modeling of the chemical reactions in many diverse areas such as combustion, photochemistry, or atmospheric chemistry strongly depends on the availability of thermochemical information of the radicals involved. However, accurate thermochemical investigations of radical systems using state of the art composite methods have mostly been restricted to the study of hydrocarbon radicals of modest size. In an alternative approach, systematic error-canceling thermochemical hierarchy of reaction schemes can be applied to yield accurate results for such systems. In this work, we have extended our connectivity-based hierarchy (CBH) method to the investigation of radical systems. We have calibrated our method using a test set of 30 medium sized radicals to evaluate their heats of formation. The CBH-rad30 test set contains radicals containing diverse functional groups as well as cyclic systems. We demonstrate that the sophisticated error-canceling isoatomic scheme (CBH-2) with modest levels of theory is adequate to provide heats of formation accurate to ∼1.5 kcal/mol. Finally, we predict heats of formation of 19 other large and medium sized radicals for which the accuracy of available heats of formation are less well-known. PMID:26588131

  2. CFD Validation Studies for Hypersonic Flow Prediction

    NASA Technical Reports Server (NTRS)

    Gnoffo, Peter A.

    2001-01-01

    A series of experiments to measure pressure and heating for code validation involving hypersonic, laminar, separated flows was conducted at the Calspan-University at Buffalo Research Center (CUBRC) in the Large Energy National Shock (LENS) tunnel. The experimental data serves as a focus for a code validation session but are not available to the authors until the conclusion of this session. The first set of experiments considered here involve Mach 9.5 and Mach 11.3 N2 flow over a hollow cylinder-flare with 30 degree flare angle at several Reynolds numbers sustaining laminar, separated flow. Truncated and extended flare configurations are considered. The second set of experiments, at similar conditions, involves flow over a sharp, double cone with fore-cone angle of 25 degrees and aft-cone angle of 55 degrees. Both sets of experiments involve 30 degree compressions. Location of the separation point in the numerical simulation is extremely sensitive to the level of grid refinement in the numerical predictions. The numerical simulations also show a significant influence of Reynolds number on extent of separation. Flow unsteadiness was easily introduced into the double cone simulations using aggressive relaxation parameters that normally promote convergence.

  3. CFD Validation Studies for Hypersonic Flow Prediction

    NASA Technical Reports Server (NTRS)

    Gnoffo, Peter A.

    2001-01-01

    A series of experiments to measure pressure and heating for code validation involving hypersonic, laminar, separated flows was conducted at the Calspan-University at Buffalo Research Center (CUBRC) in the Large Energy National Shock (LENS) tunnel. The experimental data serves as a focus for a code validation session but are not available to the authors until the conclusion of this session. The first set of experiments considered here involve Mach 9.5 and Mach 11.3 N, flow over a hollow cylinder-flare with 30 deg flare angle at several Reynolds numbers sustaining laminar, separated flow. Truncated and extended flare configurations are considered. The second set of experiments, at similar conditions, involves flow over a sharp, double cone with fore-cone angle of 25 deg and aft-cone angle of 55 deg. Both sets of experiments involve 30 deg compressions. Location of the separation point in the numerical simulation is extremely sensitive to the level of grid refinement in the numerical predictions. The numerical simulations also show a significant influence of Reynolds number on extent of separation. Flow unsteadiness was easily introduced into the double cone simulations using aggressive relaxation parameters that normally promote convergence.

  4. A Novel Method for Accurate Operon Predictions in All SequencedProkaryotes

    SciTech Connect

    Price, Morgan N.; Huang, Katherine H.; Alm, Eric J.; Arkin, Adam P.

    2004-12-01

    We combine comparative genomic measures and the distance separating adjacent genes to predict operons in 124 completely sequenced prokaryotic genomes. Our method automatically tailors itself to each genome using sequence information alone, and thus can be applied to any prokaryote. For Escherichia coli K12 and Bacillus subtilis, our method is 85 and 83% accurate, respectively, which is similar to the accuracy of methods that use the same features but are trained on experimentally characterized transcripts. In Halobacterium NRC-1 and in Helicobacterpylori, our method correctly infers that genes in operons are separated by shorter distances than they are in E.coli, and its predictions using distance alone are more accurate than distance-only predictions trained on a database of E.coli transcripts. We use microarray data from sixphylogenetically diverse prokaryotes to show that combining intergenic distance with comparative genomic measures further improves accuracy and that our method is broadly effective. Finally, we survey operon structure across 124 genomes, and find several surprises: H.pylori has many operons, contrary to previous reports; Bacillus anthracis has an unusual number of pseudogenes within conserved operons; and Synechocystis PCC6803 has many operons even though it has unusually wide spacings between conserved adjacent genes.

  5. Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space.

    PubMed

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; von Lilienfeld, O Anatole; Müller, Klaus-Robert; Tkatchenko, Alexandre

    2015-06-18

    Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. In addition, the same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies.

  6. Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

    SciTech Connect

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; von Lilienfeld, O. Anatole; Müller, Klaus -Robert; Tkatchenko, Alexandre

    2015-06-04

    Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies.

  7. Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

    DOE PAGES

    Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; Pronobis, Wiktor; von Lilienfeld, O. Anatole; Müller, Klaus -Robert; Tkatchenko, Alexandre

    2015-06-04

    Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstratemore » prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies.« less

  8. Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

    PubMed Central

    2015-01-01

    Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. In addition, the same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies. PMID:26113956

  9. SIFTER search: a web server for accurate phylogeny-based protein function prediction

    DOE PAGES

    Sahraeian, Sayed M.; Luo, Kevin R.; Brenner, Steven E.

    2015-05-15

    We are awash in proteins discovered through high-throughput sequencing projects. As only a minuscule fraction of these have been experimentally characterized, computational methods are widely used for automated annotation. Here, we introduce a user-friendly web interface for accurate protein function prediction using the SIFTER algorithm. SIFTER is a state-of-the-art sequence-based gene molecular function prediction algorithm that uses a statistical model of function evolution to incorporate annotations throughout the phylogenetic tree. Due to the resources needed by the SIFTER algorithm, running SIFTER locally is not trivial for most users, especially for large-scale problems. The SIFTER web server thus provides access tomore » precomputed predictions on 16 863 537 proteins from 232 403 species. Users can explore SIFTER predictions with queries for proteins, species, functions, and homologs of sequences not in the precomputed prediction set. Lastly, the SIFTER web server is accessible at http://sifter.berkeley.edu/ and the source code can be downloaded.« less

  10. Accurate Prediction of Severe Allergic Reactions by a Small Set of Environmental Parameters (NDVI, Temperature)

    PubMed Central

    Andrianaki, Maria; Azariadis, Kalliopi; Kampouri, Errika; Theodoropoulou, Katerina; Lavrentaki, Katerina; Kastrinakis, Stelios; Kampa, Marilena; Agouridakis, Panagiotis; Pirintsos, Stergios; Castanas, Elias

    2015-01-01

    Severe allergic reactions of unknown etiology,necessitating a hospital visit, have an important impact in the life of affected individuals and impose a major economic burden to societies. The prediction of clinically severe allergic reactions would be of great importance, but current attempts have been limited by the lack of a well-founded applicable methodology and the wide spatiotemporal distribution of allergic reactions. The valid prediction of severe allergies (and especially those needing hospital treatment) in a region, could alert health authorities and implicated individuals to take appropriate preemptive measures. In the present report we have collecterd visits for serious allergic reactions of unknown etiology from two major hospitals in the island of Crete, for two distinct time periods (validation and test sets). We have used the Normalized Difference Vegetation Index (NDVI), a satellite-based, freely available measurement, which is an indicator of live green vegetation at a given geographic area, and a set of meteorological data to develop a model capable of describing and predicting severe allergic reaction frequency. Our analysis has retained NDVI and temperature as accurate identifiers and predictors of increased hospital severe allergic reactions visits. Our approach may contribute towards the development of satellite-based modules, for the prediction of severe allergic reactions in specific, well-defined geographical areas. It could also probably be used for the prediction of other environment related diseases and conditions. PMID:25794106

  11. SIFTER search: a web server for accurate phylogeny-based protein function prediction.

    PubMed

    Sahraeian, Sayed M; Luo, Kevin R; Brenner, Steven E

    2015-07-01

    We are awash in proteins discovered through high-throughput sequencing projects. As only a minuscule fraction of these have been experimentally characterized, computational methods are widely used for automated annotation. Here, we introduce a user-friendly web interface for accurate protein function prediction using the SIFTER algorithm. SIFTER is a state-of-the-art sequence-based gene molecular function prediction algorithm that uses a statistical model of function evolution to incorporate annotations throughout the phylogenetic tree. Due to the resources needed by the SIFTER algorithm, running SIFTER locally is not trivial for most users, especially for large-scale problems. The SIFTER web server thus provides access to precomputed predictions on 16 863 537 proteins from 232 403 species. Users can explore SIFTER predictions with queries for proteins, species, functions, and homologs of sequences not in the precomputed prediction set. The SIFTER web server is accessible at http://sifter.berkeley.edu/ and the source code can be downloaded. PMID:25979264

  12. Microstructure-Dependent Gas Adsorption: Accurate Predictions of Methane Uptake in Nanoporous Carbons

    SciTech Connect

    Ihm, Yungok; Cooper, Valentino R; Gallego, Nidia C; Contescu, Cristian I; Morris, James R

    2014-01-01

    We demonstrate a successful, efficient framework for predicting gas adsorption properties in real materials based on first-principles calculations, with a specific comparison of experiment and theory for methane adsorption in activated carbons. These carbon materials have different pore size distributions, leading to a variety of uptake characteristics. Utilizing these distributions, we accurately predict experimental uptakes and heats of adsorption without empirical potentials or lengthy simulations. We demonstrate that materials with smaller pores have higher heats of adsorption, leading to a higher gas density in these pores. This pore-size dependence must be accounted for, in order to predict and understand the adsorption behavior. The theoretical approach combines: (1) ab initio calculations with a van der Waals density functional to determine adsorbent-adsorbate interactions, and (2) a thermodynamic method that predicts equilibrium adsorption densities by directly incorporating the calculated potential energy surface in a slit pore model. The predicted uptake at P=20 bar and T=298 K is in excellent agreement for all five activated carbon materials used. This approach uses only the pore-size distribution as an input, with no fitting parameters or empirical adsorbent-adsorbate interactions, and thus can be easily applied to other adsorbent-adsorbate combinations.

  13. SIFTER search: a web server for accurate phylogeny-based protein function prediction

    SciTech Connect

    Sahraeian, Sayed M.; Luo, Kevin R.; Brenner, Steven E.

    2015-05-15

    We are awash in proteins discovered through high-throughput sequencing projects. As only a minuscule fraction of these have been experimentally characterized, computational methods are widely used for automated annotation. Here, we introduce a user-friendly web interface for accurate protein function prediction using the SIFTER algorithm. SIFTER is a state-of-the-art sequence-based gene molecular function prediction algorithm that uses a statistical model of function evolution to incorporate annotations throughout the phylogenetic tree. Due to the resources needed by the SIFTER algorithm, running SIFTER locally is not trivial for most users, especially for large-scale problems. The SIFTER web server thus provides access to precomputed predictions on 16 863 537 proteins from 232 403 species. Users can explore SIFTER predictions with queries for proteins, species, functions, and homologs of sequences not in the precomputed prediction set. Lastly, the SIFTER web server is accessible at http://sifter.berkeley.edu/ and the source code can be downloaded.

  14. Change in heat capacity accurately predicts vibrational coupling in enzyme catalyzed reactions.

    PubMed

    Arcus, Vickery L; Pudney, Christopher R

    2015-08-01

    The temperature dependence of kinetic isotope effects (KIEs) have been used to infer the vibrational coupling of the protein and or substrate to the reaction coordinate, particularly in enzyme-catalyzed hydrogen transfer reactions. We find that a new model for the temperature dependence of experimentally determined observed rate constants (macromolecular rate theory, MMRT) is able to accurately predict the occurrence of vibrational coupling, even where the temperature dependence of the KIE fails. This model, that incorporates the change in heat capacity for enzyme catalysis, demonstrates remarkable consistency with both experiment and theory and in many respects is more robust than models used at present.

  15. Accurate verification of the conserved-vector-current and standard-model predictions

    SciTech Connect

    Sirlin, A.; Zucchini, R.

    1986-10-20

    An approximate analytic calculation of O(Z..cap alpha../sup 2/) corrections to Fermi decays is presented. When the analysis of Koslowsky et al. is modified to take into account the new results, it is found that each of the eight accurately studied scrFt values differs from the average by approx. <1sigma, thus significantly improving the comparison of experiments with conserved-vector-current predictions. The new scrFt values are lower than before, which also brings experiments into very good agreement with the three-generation standard model, at the level of its quantum corrections.

  16. Time-accurate Navier-Stokes computations of classical two-dimensional edge tone flow fields

    NASA Technical Reports Server (NTRS)

    Liu, B. L.; O'Farrell, J. M.; Jones, Jess H.

    1990-01-01

    Time-accurate Navier-Stokes computations were performed to study a Class II (acoustic) whistle, the edge tone, and gain knowledge of the vortex-acoustic coupling mechanisms driving production of these tones. Results were obtained by solving the full Navier-Stokes equations for laminar compressible air flow of a two-dimensional jet issuing from a slit interacting with a wedge. Cases considered were determined by varying the distance from the slit to the edge. Flow speed was kept constant at 1750 cm/sec as was the slit thickness of 0.1 cm, corresponding to conditions in the experiments of Brown. Excellent agreement was obtained in all four edge tone stage cases between the present computational results and the experimentally obtained results of Brown. Specific edge tone generated phenomena and further confirmation of certain theories concerning these phenomena were brought to light in this analytical simulation of edge tones.

  17. Cartesian Off-Body Grid Adaption for Viscous Time- Accurate Flow Simulation

    NASA Technical Reports Server (NTRS)

    Buning, Pieter G.; Pulliam, Thomas H.

    2011-01-01

    An improved solution adaption capability has been implemented in the OVERFLOW overset grid CFD code. Building on the Cartesian off-body approach inherent in OVERFLOW and the original adaptive refinement method developed by Meakin, the new scheme provides for automated creation of multiple levels of finer Cartesian grids. Refinement can be based on the undivided second-difference of the flow solution variables, or on a specific flow quantity such as vorticity. Coupled with load-balancing and an inmemory solution interpolation procedure, the adaption process provides very good performance for time-accurate simulations on parallel compute platforms. A method of using refined, thin body-fitted grids combined with adaption in the off-body grids is presented, which maximizes the part of the domain subject to adaption. Two- and three-dimensional examples are used to illustrate the effectiveness and performance of the adaption scheme.

  18. A Quadratic Spline based Interface (QUASI) reconstruction algorithm for accurate tracking of two-phase flows

    NASA Astrophysics Data System (ADS)

    Diwakar, S. V.; Das, Sarit K.; Sundararajan, T.

    2009-12-01

    A new Quadratic Spline based Interface (QUASI) reconstruction algorithm is presented which provides an accurate and continuous representation of the interface in a multiphase domain and facilitates the direct estimation of local interfacial curvature. The fluid interface in each of the mixed cells is represented by piecewise parabolic curves and an initial discontinuous PLIC approximation of the interface is progressively converted into a smooth quadratic spline made of these parabolic curves. The conversion is achieved by a sequence of predictor-corrector operations enforcing function ( C0) and derivative ( C1) continuity at the cell boundaries using simple analytical expressions for the continuity requirements. The efficacy and accuracy of the current algorithm has been demonstrated using standard test cases involving reconstruction of known static interface shapes and dynamically evolving interfaces in prescribed flow situations. These benchmark studies illustrate that the present algorithm performs excellently as compared to the other interface reconstruction methods available in literature. Quadratic rate of error reduction with respect to grid size has been observed in all the cases with curved interface shapes; only in situations where the interface geometry is primarily flat, the rate of convergence becomes linear with the mesh size. The flow algorithm implemented in the current work is designed to accurately balance the pressure gradients with the surface tension force at any location. As a consequence, it is able to minimize spurious flow currents arising from imperfect normal stress balance at the interface. This has been demonstrated through the standard test problem of an inviscid droplet placed in a quiescent medium. Finally, the direct curvature estimation ability of the current algorithm is illustrated through the coupled multiphase flow problem of a deformable air bubble rising through a column of water.

  19. Predicting flow at work: investigating the activities and job characteristics that predict flow states at work.

    PubMed

    Nielsen, Karina; Cleal, Bryan

    2010-04-01

    Flow (a state of consciousness where people become totally immersed in an activity and enjoy it intensely) has been identified as a desirable state with positive effects for employee well-being and innovation at work. Flow has been studied using both questionnaires and Experience Sampling Method (ESM). In this study, we used a newly developed 9-item flow scale in an ESM study combined with a questionnaire to examine the predictors of flow at two levels: the activities (brainstorming, planning, problem solving and evaluation) associated with transient flow states and the more stable job characteristics (role clarity, influence and cognitive demands). Participants were 58 line managers from two companies in Denmark; a private accountancy firm and a public elder care organization. We found that line managers in elder care experienced flow more often than accountancy line managers, and activities such as planning, problem solving, and evaluation predicted transient flow states. The more stable job characteristics included in this study were not, however, found to predict flow at work.

  20. Assessment and prediction of debris-flow hazards

    USGS Publications Warehouse

    Wieczorek, Gerald F.

    1993-01-01

    Study of debris-flow geomorphology and initiation mechanism has led to better understanding of debris-flow processes. This paper reviews how this understanding is used in current techniques for assessment and prediction of debris-flow hazards.

  1. ILT based defect simulation of inspection images accurately predicts mask defect printability on wafer

    NASA Astrophysics Data System (ADS)

    Deep, Prakash; Paninjath, Sankaranarayanan; Pereira, Mark; Buck, Peter

    2016-05-01

    At advanced technology nodes mask complexity has been increased because of large-scale use of resolution enhancement technologies (RET) which includes Optical Proximity Correction (OPC), Inverse Lithography Technology (ILT) and Source Mask Optimization (SMO). The number of defects detected during inspection of such mask increased drastically and differentiation of critical and non-critical defects are more challenging, complex and time consuming. Because of significant defectivity of EUVL masks and non-availability of actinic inspection, it is important and also challenging to predict the criticality of defects for printability on wafer. This is one of the significant barriers for the adoption of EUVL for semiconductor manufacturing. Techniques to decide criticality of defects from images captured using non actinic inspection images is desired till actinic inspection is not available. High resolution inspection of photomask images detects many defects which are used for process and mask qualification. Repairing all defects is not practical and probably not required, however it's imperative to know which defects are severe enough to impact wafer before repair. Additionally, wafer printability check is always desired after repairing a defect. AIMSTM review is the industry standard for this, however doing AIMSTM review for all defects is expensive and very time consuming. Fast, accurate and an economical mechanism is desired which can predict defect printability on wafer accurately and quickly from images captured using high resolution inspection machine. Predicting defect printability from such images is challenging due to the fact that the high resolution images do not correlate with actual mask contours. The challenge is increased due to use of different optical condition during inspection other than actual scanner condition, and defects found in such images do not have correlation with actual impact on wafer. Our automated defect simulation tool predicts

  2. Toward an Accurate Prediction of the Arrival Time of Geomagnetic-Effective Coronal Mass Ejections

    NASA Astrophysics Data System (ADS)

    Shi, T.; Wang, Y.; Wan, L.; Cheng, X.; Ding, M.; Zhang, J.

    2015-12-01

    Accurately predicting the arrival of coronal mass ejections (CMEs) to the Earth based on remote images is of critical significance for the study of space weather. Here we make a statistical study of 21 Earth-directed CMEs, specifically exploring the relationship between CME initial speeds and transit times. The initial speed of a CME is obtained by fitting the CME with the Graduated Cylindrical Shell model and is thus free of projection effects. We then use the drag force model to fit results of the transit time versus the initial speed. By adopting different drag regimes, i.e., the viscous, aerodynamics, and hybrid regimes, we get similar results, with a least mean estimation error of the hybrid model of 12.9 hr. CMEs with a propagation angle (the angle between the propagation direction and the Sun-Earth line) larger than their half-angular widths arrive at the Earth with an angular deviation caused by factors other than the radial solar wind drag. The drag force model cannot be reliably applied to such events. If we exclude these events in the sample, the prediction accuracy can be improved, i.e., the estimation error reduces to 6.8 hr. This work suggests that it is viable to predict the arrival time of CMEs to the Earth based on the initial parameters with fairly good accuracy. Thus, it provides a method of forecasting space weather 1-5 days following the occurrence of CMEs.

  3. Intermolecular potentials and the accurate prediction of the thermodynamic properties of water

    SciTech Connect

    Shvab, I.; Sadus, Richard J.

    2013-11-21

    The ability of intermolecular potentials to correctly predict the thermodynamic properties of liquid water at a density of 0.998 g/cm{sup 3} for a wide range of temperatures (298–650 K) and pressures (0.1–700 MPa) is investigated. Molecular dynamics simulations are reported for the pressure, thermal pressure coefficient, thermal expansion coefficient, isothermal and adiabatic compressibilities, isobaric and isochoric heat capacities, and Joule-Thomson coefficient of liquid water using the non-polarizable SPC/E and TIP4P/2005 potentials. The results are compared with both experiment data and results obtained from the ab initio-based Matsuoka-Clementi-Yoshimine non-additive (MCYna) [J. Li, Z. Zhou, and R. J. Sadus, J. Chem. Phys. 127, 154509 (2007)] potential, which includes polarization contributions. The data clearly indicate that both the SPC/E and TIP4P/2005 potentials are only in qualitative agreement with experiment, whereas the polarizable MCYna potential predicts some properties within experimental uncertainty. This highlights the importance of polarizability for the accurate prediction of the thermodynamic properties of water, particularly at temperatures beyond 298 K.

  4. Orbital Advection by Interpolation: A Fast and Accurate Numerical Scheme for Super-Fast MHD Flows

    SciTech Connect

    Johnson, B M; Guan, X; Gammie, F

    2008-04-11

    In numerical models of thin astrophysical disks that use an Eulerian scheme, gas orbits supersonically through a fixed grid. As a result the timestep is sharply limited by the Courant condition. Also, because the mean flow speed with respect to the grid varies with position, the truncation error varies systematically with position. For hydrodynamic (unmagnetized) disks an algorithm called FARGO has been developed that advects the gas along its mean orbit using a separate interpolation substep. This relaxes the constraint imposed by the Courant condition, which now depends only on the peculiar velocity of the gas, and results in a truncation error that is more nearly independent of position. This paper describes a FARGO-like algorithm suitable for evolving magnetized disks. Our method is second order accurate on a smooth flow and preserves {del} {center_dot} B = 0 to machine precision. The main restriction is that B must be discretized on a staggered mesh. We give a detailed description of an implementation of the code and demonstrate that it produces the expected results on linear and nonlinear problems. We also point out how the scheme might be generalized to make the integration of other supersonic/super-fast flows more efficient. Although our scheme reduces the variation of truncation error with position, it does not eliminate it. We show that the residual position dependence leads to characteristic radial variations in the density over long integrations.

  5. Flow and heat transfer predictions for film cooling.

    PubMed

    Acharya, S; Tyagi, M; Hoda, A

    2001-05-01

    Film cooling flows are characterized by a row of jets injected at an angle from the blade surface or endwalls into the heated crossflow. The resulting flowfield is quite complex, and accurate predictions of the flow and heat transfer have been difficult to obtain, particularly in the near field of the injected jet. The flowfield is characterized by a spectrum of vortical structures including the dominant kidney vortex, the horse-shoe vortex, the wake vortices and the shear layer vortices. These anisotropic and unsteady structures are not well represented by empirical or ad-hoc turbulence models, and lead to inaccurate predictions in the near field of the jet. In this paper, a variety of modeling approaches have been reviewed, and the limitations of these approaches are identified. Recent emergence of Direct Numerical Simulation (DNS) and Large Eddy Simulation (LES) tools allow the resolution of the coherent structure dynamics, and it is shown in this paper, that such approaches provide improved predictions over that obtained with turbulence models. PMID:11460622

  6. Direct Pressure Monitoring Accurately Predicts Pulmonary Vein Occlusion During Cryoballoon Ablation

    PubMed Central

    Kosmidou, Ioanna; Wooden, Shannnon; Jones, Brian; Deering, Thomas; Wickliffe, Andrew; Dan, Dan

    2013-01-01

    Cryoballoon ablation (CBA) is an established therapy for atrial fibrillation (AF). Pulmonary vein (PV) occlusion is essential for achieving antral contact and PV isolation and is typically assessed by contrast injection. We present a novel method of direct pressure monitoring for assessment of PV occlusion. Transcatheter pressure is monitored during balloon advancement to the PV antrum. Pressure is recorded via a single pressure transducer connected to the inner lumen of the cryoballoon. Pressure curve characteristics are used to assess occlusion in conjunction with fluoroscopic or intracardiac echocardiography (ICE) guidance. PV occlusion is confirmed when loss of typical left atrial (LA) pressure waveform is observed with recordings of PA pressure characteristics (no A wave and rapid V wave upstroke). Complete pulmonary vein occlusion as assessed with this technique has been confirmed with concurrent contrast utilization during the initial testing of the technique and has been shown to be highly accurate and readily reproducible. We evaluated the efficacy of this novel technique in 35 patients. A total of 128 veins were assessed for occlusion with the cryoballoon utilizing the pressure monitoring technique; occlusive pressure was demonstrated in 113 veins with resultant successful pulmonary vein isolation in 111 veins (98.2%). Occlusion was confirmed with subsequent contrast injection during the initial ten procedures, after which contrast utilization was rapidly reduced or eliminated given the highly accurate identification of occlusive pressure waveform with limited initial training. Verification of PV occlusive pressure during CBA is a novel approach to assessing effective PV occlusion and it accurately predicts electrical isolation. Utilization of this method results in significant decrease in fluoroscopy time and volume of contrast. PMID:23485956

  7. Distance scaling method for accurate prediction of slowly varying magnetic fields in satellite missions

    NASA Astrophysics Data System (ADS)

    Zacharias, Panagiotis P.; Chatzineofytou, Elpida G.; Spantideas, Sotirios T.; Capsalis, Christos N.

    2016-07-01

    In the present work, the determination of the magnetic behavior of localized magnetic sources from near-field measurements is examined. The distance power law of the magnetic field fall-off is used in various cases to accurately predict the magnetic signature of an equipment under test (EUT) consisting of multiple alternating current (AC) magnetic sources. Therefore, parameters concerning the location of the observation points (magnetometers) are studied towards this scope. The results clearly show that these parameters are independent of the EUT's size and layout. Additionally, the techniques developed in the present study enable the placing of the magnetometers close to the EUT, thus achieving high signal-to-noise ratio (SNR). Finally, the proposed method is verified by real measurements, using a mobile phone as an EUT.

  8. Differential contribution of visual and auditory information to accurately predict the direction and rotational motion of a visual stimulus.

    PubMed

    Park, Seoung Hoon; Kim, Seonjin; Kwon, MinHyuk; Christou, Evangelos A

    2016-03-01

    Vision and auditory information are critical for perception and to enhance the ability of an individual to respond accurately to a stimulus. However, it is unknown whether visual and auditory information contribute differentially to identify the direction and rotational motion of the stimulus. The purpose of this study was to determine the ability of an individual to accurately predict the direction and rotational motion of the stimulus based on visual and auditory information. In this study, we recruited 9 expert table-tennis players and used table-tennis service as our experimental model. Participants watched recorded services with different levels of visual and auditory information. The goal was to anticipate the direction of the service (left or right) and the rotational motion of service (topspin, sidespin, or cut). We recorded their responses and quantified the following outcomes: (i) directional accuracy and (ii) rotational motion accuracy. The response accuracy was the accurate predictions relative to the total number of trials. The ability of the participants to predict the direction of the service accurately increased with additional visual information but not with auditory information. In contrast, the ability of the participants to predict the rotational motion of the service accurately increased with the addition of auditory information to visual information but not with additional visual information alone. In conclusion, this finding demonstrates that visual information enhances the ability of an individual to accurately predict the direction of the stimulus, whereas additional auditory information enhances the ability of an individual to accurately predict the rotational motion of stimulus.

  9. In vitro transcription accurately predicts lac repressor phenotype in vivo in Escherichia coli

    PubMed Central

    2014-01-01

    A multitude of studies have looked at the in vivo and in vitro behavior of the lac repressor binding to DNA and effector molecules in order to study transcriptional repression, however these studies are not always reconcilable. Here we use in vitro transcription to directly mimic the in vivo system in order to build a self consistent set of experiments to directly compare in vivo and in vitro genetic repression. A thermodynamic model of the lac repressor binding to operator DNA and effector is used to link DNA occupancy to either normalized in vitro mRNA product or normalized in vivo fluorescence of a regulated gene, YFP. An accurate measurement of repressor, DNA and effector concentrations were made both in vivo and in vitro allowing for direct modeling of the entire thermodynamic equilibrium. In vivo repression profiles are accurately predicted from the given in vitro parameters when molecular crowding is considered. Interestingly, our measured repressor–operator DNA affinity differs significantly from previous in vitro measurements. The literature values are unable to replicate in vivo binding data. We therefore conclude that the repressor-DNA affinity is much weaker than previously thought. This finding would suggest that in vitro techniques that are specifically designed to mimic the in vivo process may be necessary to replicate the native system. PMID:25097824

  10. Measuring solar reflectance Part I: Defining a metric that accurately predicts solar heat gain

    SciTech Connect

    Levinson, Ronnen; Akbari, Hashem; Berdahl, Paul

    2010-05-14

    Solar reflectance can vary with the spectral and angular distributions of incident sunlight, which in turn depend on surface orientation, solar position and atmospheric conditions. A widely used solar reflectance metric based on the ASTM Standard E891 beam-normal solar spectral irradiance underestimates the solar heat gain of a spectrally selective 'cool colored' surface because this irradiance contains a greater fraction of near-infrared light than typically found in ordinary (unconcentrated) global sunlight. At mainland U.S. latitudes, this metric RE891BN can underestimate the annual peak solar heat gain of a typical roof or pavement (slope {le} 5:12 [23{sup o}]) by as much as 89 W m{sup -2}, and underestimate its peak surface temperature by up to 5 K. Using R{sub E891BN} to characterize roofs in a building energy simulation can exaggerate the economic value N of annual cool-roof net energy savings by as much as 23%. We define clear-sky air mass one global horizontal ('AM1GH') solar reflectance R{sub g,0}, a simple and easily measured property that more accurately predicts solar heat gain. R{sub g,0} predicts the annual peak solar heat gain of a roof or pavement to within 2 W m{sup -2}, and overestimates N by no more than 3%. R{sub g,0} is well suited to rating the solar reflectances of roofs, pavements and walls. We show in Part II that R{sub g,0} can be easily and accurately measured with a pyranometer, a solar spectrophotometer or version 6 of the Solar Spectrum Reflectometer.

  11. Measuring solar reflectance - Part I: Defining a metric that accurately predicts solar heat gain

    SciTech Connect

    Levinson, Ronnen; Akbari, Hashem; Berdahl, Paul

    2010-09-15

    Solar reflectance can vary with the spectral and angular distributions of incident sunlight, which in turn depend on surface orientation, solar position and atmospheric conditions. A widely used solar reflectance metric based on the ASTM Standard E891 beam-normal solar spectral irradiance underestimates the solar heat gain of a spectrally selective ''cool colored'' surface because this irradiance contains a greater fraction of near-infrared light than typically found in ordinary (unconcentrated) global sunlight. At mainland US latitudes, this metric R{sub E891BN} can underestimate the annual peak solar heat gain of a typical roof or pavement (slope {<=} 5:12 [23 ]) by as much as 89 W m{sup -2}, and underestimate its peak surface temperature by up to 5 K. Using R{sub E891BN} to characterize roofs in a building energy simulation can exaggerate the economic value N of annual cool roof net energy savings by as much as 23%. We define clear sky air mass one global horizontal (''AM1GH'') solar reflectance R{sub g,0}, a simple and easily measured property that more accurately predicts solar heat gain. R{sub g,0} predicts the annual peak solar heat gain of a roof or pavement to within 2 W m{sup -2}, and overestimates N by no more than 3%. R{sub g,0} is well suited to rating the solar reflectances of roofs, pavements and walls. We show in Part II that R{sub g,0} can be easily and accurately measured with a pyranometer, a solar spectrophotometer or version 6 of the Solar Spectrum Reflectometer. (author)

  12. Confined Turbulent Swirling Recirculating Flow Predictions. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Abujelala, M. T.

    1984-01-01

    Turbulent swirling flow, the STARPIC computer code, turbulence modeling of turbulent flows, the k-xi turbulence model and extensions, turbulence parameters deduction from swirling confined flow measurements, extension of the k-xi to confined swirling recirculating flows, and general predictions for confined turbulent swirling flow are discussed.

  13. Highly Accurate Prediction of Protein-Protein Interactions via Incorporating Evolutionary Information and Physicochemical Characteristics

    PubMed Central

    Li, Zheng-Wei; You, Zhu-Hong; Chen, Xing; Gui, Jie; Nie, Ru

    2016-01-01

    Protein-protein interactions (PPIs) occur at almost all levels of cell functions and play crucial roles in various cellular processes. Thus, identification of PPIs is critical for deciphering the molecular mechanisms and further providing insight into biological processes. Although a variety of high-throughput experimental techniques have been developed to identify PPIs, existing PPI pairs by experimental approaches only cover a small fraction of the whole PPI networks, and further, those approaches hold inherent disadvantages, such as being time-consuming, expensive, and having high false positive rate. Therefore, it is urgent and imperative to develop automatic in silico approaches to predict PPIs efficiently and accurately. In this article, we propose a novel mixture of physicochemical and evolutionary-based feature extraction method for predicting PPIs using our newly developed discriminative vector machine (DVM) classifier. The improvements of the proposed method mainly consist in introducing an effective feature extraction method that can capture discriminative features from the evolutionary-based information and physicochemical characteristics, and then a powerful and robust DVM classifier is employed. To the best of our knowledge, it is the first time that DVM model is applied to the field of bioinformatics. When applying the proposed method to the Yeast and Helicobacter pylori (H. pylori) datasets, we obtain excellent prediction accuracies of 94.35% and 90.61%, respectively. The computational results indicate that our method is effective and robust for predicting PPIs, and can be taken as a useful supplementary tool to the traditional experimental methods for future proteomics research. PMID:27571061

  14. Highly Accurate Prediction of Protein-Protein Interactions via Incorporating Evolutionary Information and Physicochemical Characteristics.

    PubMed

    Li, Zheng-Wei; You, Zhu-Hong; Chen, Xing; Gui, Jie; Nie, Ru

    2016-01-01

    Protein-protein interactions (PPIs) occur at almost all levels of cell functions and play crucial roles in various cellular processes. Thus, identification of PPIs is critical for deciphering the molecular mechanisms and further providing insight into biological processes. Although a variety of high-throughput experimental techniques have been developed to identify PPIs, existing PPI pairs by experimental approaches only cover a small fraction of the whole PPI networks, and further, those approaches hold inherent disadvantages, such as being time-consuming, expensive, and having high false positive rate. Therefore, it is urgent and imperative to develop automatic in silico approaches to predict PPIs efficiently and accurately. In this article, we propose a novel mixture of physicochemical and evolutionary-based feature extraction method for predicting PPIs using our newly developed discriminative vector machine (DVM) classifier. The improvements of the proposed method mainly consist in introducing an effective feature extraction method that can capture discriminative features from the evolutionary-based information and physicochemical characteristics, and then a powerful and robust DVM classifier is employed. To the best of our knowledge, it is the first time that DVM model is applied to the field of bioinformatics. When applying the proposed method to the Yeast and Helicobacter pylori (H. pylori) datasets, we obtain excellent prediction accuracies of 94.35% and 90.61%, respectively. The computational results indicate that our method is effective and robust for predicting PPIs, and can be taken as a useful supplementary tool to the traditional experimental methods for future proteomics research. PMID:27571061

  15. Highly Accurate Prediction of Protein-Protein Interactions via Incorporating Evolutionary Information and Physicochemical Characteristics.

    PubMed

    Li, Zheng-Wei; You, Zhu-Hong; Chen, Xing; Gui, Jie; Nie, Ru

    2016-01-01

    Protein-protein interactions (PPIs) occur at almost all levels of cell functions and play crucial roles in various cellular processes. Thus, identification of PPIs is critical for deciphering the molecular mechanisms and further providing insight into biological processes. Although a variety of high-throughput experimental techniques have been developed to identify PPIs, existing PPI pairs by experimental approaches only cover a small fraction of the whole PPI networks, and further, those approaches hold inherent disadvantages, such as being time-consuming, expensive, and having high false positive rate. Therefore, it is urgent and imperative to develop automatic in silico approaches to predict PPIs efficiently and accurately. In this article, we propose a novel mixture of physicochemical and evolutionary-based feature extraction method for predicting PPIs using our newly developed discriminative vector machine (DVM) classifier. The improvements of the proposed method mainly consist in introducing an effective feature extraction method that can capture discriminative features from the evolutionary-based information and physicochemical characteristics, and then a powerful and robust DVM classifier is employed. To the best of our knowledge, it is the first time that DVM model is applied to the field of bioinformatics. When applying the proposed method to the Yeast and Helicobacter pylori (H. pylori) datasets, we obtain excellent prediction accuracies of 94.35% and 90.61%, respectively. The computational results indicate that our method is effective and robust for predicting PPIs, and can be taken as a useful supplementary tool to the traditional experimental methods for future proteomics research.

  16. An accurate adaptive solver for surface-tension-driven interfacial flows

    NASA Astrophysics Data System (ADS)

    Popinet, Stéphane

    2009-09-01

    A method combining an adaptive quad/octree spatial discretisation, geometrical Volume-Of-Fluid interface representation, balanced-force continuum-surface-force surface-tension formulation and height-function curvature estimation is presented. The extension of these methods to the quad/octree discretisation allows adaptive variable resolution along the interface and is described in detail. The method is shown to recover exact equilibrium (to machine accuracy) between surface-tension and pressure gradient in the case of a stationary droplet, irrespective of viscosity and spatial resolution. Accurate solutions are obtained for the classical test case of capillary wave oscillations. An application to the capillary breakup of a jet of water in air further illustrates the accuracy and efficiency of the method. The source code of the implementation is freely available as part of the Gerris flow solver.

  17. Highly accurate apparatus for electrochemical characterization of the felt electrodes used in redox flow batteries

    NASA Astrophysics Data System (ADS)

    Park, Jong Ho; Park, Jung Jin; Park, O. Ok; Jin, Chang-Soo; Yang, Jung Hoon

    2016-04-01

    Because of the rise in renewable energy use, the redox flow battery (RFB) has attracted extensive attention as an energy storage system. Thus, many studies have focused on improving the performance of the felt electrodes used in RFBs. However, existing analysis cells are unsuitable for characterizing felt electrodes because of their complex 3-dimensional structure. Analysis is also greatly affected by the measurement conditions, viz. compression ratio, contact area, and contact strength between the felt and current collector. To address the growing need for practical analytical apparatus, we report a new analysis cell for accurate electrochemical characterization of felt electrodes under various conditions, and compare it with previous ones. In this cell, the measurement conditions can be exhaustively controlled with a compression supporter. The cell showed excellent reproducibility in cyclic voltammetry analysis and the results agreed well with actual RFB charge-discharge performance.

  18. Accurate prediction of solvent accessibility using neural networks-based regression.

    PubMed

    Adamczak, Rafał; Porollo, Aleksey; Meller, Jarosław

    2004-09-01

    Accurate prediction of relative solvent accessibilities (RSAs) of amino acid residues in proteins may be used to facilitate protein structure prediction and functional annotation. Toward that goal we developed a novel method for improved prediction of RSAs. Contrary to other machine learning-based methods from the literature, we do not impose a classification problem with arbitrary boundaries between the classes. Instead, we seek a continuous approximation of the real-value RSA using nonlinear regression, with several feed forward and recurrent neural networks, which are then combined into a consensus predictor. A set of 860 protein structures derived from the PFAM database was used for training, whereas validation of the results was carefully performed on several nonredundant control sets comprising a total of 603 structures derived from new Protein Data Bank structures and had no homology to proteins included in the training. Two classes of alternative predictors were developed for comparison with the regression-based approach: one based on the standard classification approach and the other based on a semicontinuous approximation with the so-called thermometer encoding. Furthermore, a weighted approximation, with errors being scaled by the observed levels of variability in RSA for equivalent residues in families of homologous structures, was applied in order to improve the results. The effects of including evolutionary profiles and the growth of sequence databases were assessed. In accord with the observed levels of variability in RSA for different ranges of RSA values, the regression accuracy is higher for buried than for exposed residues, with overall 15.3-15.8% mean absolute errors and correlation coefficients between the predicted and experimental values of 0.64-0.67 on different control sets. The new method outperforms classification-based algorithms when the real value predictions are projected onto two-class classification problems with several commonly

  19. Predictive models for moving contact line flows

    NASA Technical Reports Server (NTRS)

    Rame, Enrique; Garoff, Stephen

    2003-01-01

    Modeling flows with moving contact lines poses the formidable challenge that the usual assumptions of Newtonian fluid and no-slip condition give rise to a well-known singularity. This singularity prevents one from satisfying the contact angle condition to compute the shape of the fluid-fluid interface, a crucial calculation without which design parameters such as the pressure drop needed to move an immiscible 2-fluid system through a solid matrix cannot be evaluated. Some progress has been made for low Capillary number spreading flows. Combining experimental measurements of fluid-fluid interfaces very near the moving contact line with an analytical expression for the interface shape, we can determine a parameter that forms a boundary condition for the macroscopic interface shape when Ca much les than l. This parameter, which plays the role of an "apparent" or macroscopic dynamic contact angle, is shown by the theory to depend on the system geometry through the macroscopic length scale. This theoretically established dependence on geometry allows this parameter to be "transferable" from the geometry of the measurement to any other geometry involving the same material system. Unfortunately this prediction of the theory cannot be tested on Earth.

  20. A Simple and Accurate Model to Predict Responses to Multi-electrode Stimulation in the Retina.

    PubMed

    Maturana, Matias I; Apollo, Nicholas V; Hadjinicolaou, Alex E; Garrett, David J; Cloherty, Shaun L; Kameneva, Tatiana; Grayden, David B; Ibbotson, Michael R; Meffin, Hamish

    2016-04-01

    Implantable electrode arrays are widely used in therapeutic stimulation of the nervous system (e.g. cochlear, retinal, and cortical implants). Currently, most neural prostheses use serial stimulation (i.e. one electrode at a time) despite this severely limiting the repertoire of stimuli that can be applied. Methods to reliably predict the outcome of multi-electrode stimulation have not been available. Here, we demonstrate that a linear-nonlinear model accurately predicts neural responses to arbitrary patterns of stimulation using in vitro recordings from single retinal ganglion cells (RGCs) stimulated with a subretinal multi-electrode array. In the model, the stimulus is projected onto a low-dimensional subspace and then undergoes a nonlinear transformation to produce an estimate of spiking probability. The low-dimensional subspace is estimated using principal components analysis, which gives the neuron's electrical receptive field (ERF), i.e. the electrodes to which the neuron is most sensitive. Our model suggests that stimulation proportional to the ERF yields a higher efficacy given a fixed amount of power when compared to equal amplitude stimulation on up to three electrodes. We find that the model captures the responses of all the cells recorded in the study, suggesting that it will generalize to most cell types in the retina. The model is computationally efficient to evaluate and, therefore, appropriate for future real-time applications including stimulation strategies that make use of recorded neural activity to improve the stimulation strategy. PMID:27035143

  1. Accurate load prediction by BEM with airfoil data from 3D RANS simulations

    NASA Astrophysics Data System (ADS)

    Schneider, Marc S.; Nitzsche, Jens; Hennings, Holger

    2016-09-01

    In this paper, two methods for the extraction of airfoil coefficients from 3D CFD simulations of a wind turbine rotor are investigated, and these coefficients are used to improve the load prediction of a BEM code. The coefficients are extracted from a number of steady RANS simulations, using either averaging of velocities in annular sections, or an inverse BEM approach for determination of the induction factors in the rotor plane. It is shown that these 3D rotor polars are able to capture the rotational augmentation at the inner part of the blade as well as the load reduction by 3D effects close to the blade tip. They are used as input to a simple BEM code and the results of this BEM with 3D rotor polars are compared to the predictions of BEM with 2D airfoil coefficients plus common empirical corrections for stall delay and tip loss. While BEM with 2D airfoil coefficients produces a very different radial distribution of loads than the RANS simulation, the BEM with 3D rotor polars manages to reproduce the loads from RANS very accurately for a variety of load cases, as long as the blade pitch angle is not too different from the cases from which the polars were extracted.

  2. A Simple and Accurate Model to Predict Responses to Multi-electrode Stimulation in the Retina

    PubMed Central

    Maturana, Matias I.; Apollo, Nicholas V.; Hadjinicolaou, Alex E.; Garrett, David J.; Cloherty, Shaun L.; Kameneva, Tatiana; Grayden, David B.; Ibbotson, Michael R.; Meffin, Hamish

    2016-01-01

    Implantable electrode arrays are widely used in therapeutic stimulation of the nervous system (e.g. cochlear, retinal, and cortical implants). Currently, most neural prostheses use serial stimulation (i.e. one electrode at a time) despite this severely limiting the repertoire of stimuli that can be applied. Methods to reliably predict the outcome of multi-electrode stimulation have not been available. Here, we demonstrate that a linear-nonlinear model accurately predicts neural responses to arbitrary patterns of stimulation using in vitro recordings from single retinal ganglion cells (RGCs) stimulated with a subretinal multi-electrode array. In the model, the stimulus is projected onto a low-dimensional subspace and then undergoes a nonlinear transformation to produce an estimate of spiking probability. The low-dimensional subspace is estimated using principal components analysis, which gives the neuron’s electrical receptive field (ERF), i.e. the electrodes to which the neuron is most sensitive. Our model suggests that stimulation proportional to the ERF yields a higher efficacy given a fixed amount of power when compared to equal amplitude stimulation on up to three electrodes. We find that the model captures the responses of all the cells recorded in the study, suggesting that it will generalize to most cell types in the retina. The model is computationally efficient to evaluate and, therefore, appropriate for future real-time applications including stimulation strategies that make use of recorded neural activity to improve the stimulation strategy. PMID:27035143

  3. ChIP-seq Accurately Predicts Tissue-Specific Activity of Enhancers

    SciTech Connect

    Visel, Axel; Blow, Matthew J.; Li, Zirong; Zhang, Tao; Akiyama, Jennifer A.; Holt, Amy; Plajzer-Frick, Ingrid; Shoukry, Malak; Wright, Crystal; Chen, Feng; Afzal, Veena; Ren, Bing; Rubin, Edward M.; Pennacchio, Len A.

    2009-02-01

    A major yet unresolved quest in decoding the human genome is the identification of the regulatory sequences that control the spatial and temporal expression of genes. Distant-acting transcriptional enhancers are particularly challenging to uncover since they are scattered amongst the vast non-coding portion of the genome. Evolutionary sequence constraint can facilitate the discovery of enhancers, but fails to predict when and where they are active in vivo. Here, we performed chromatin immunoprecipitation with the enhancer-associated protein p300, followed by massively-parallel sequencing, to map several thousand in vivo binding sites of p300 in mouse embryonic forebrain, midbrain, and limb tissue. We tested 86 of these sequences in a transgenic mouse assay, which in nearly all cases revealed reproducible enhancer activity in those tissues predicted by p300 binding. Our results indicate that in vivo mapping of p300 binding is a highly accurate means for identifying enhancers and their associated activities and suggest that such datasets will be useful to study the role of tissue-specific enhancers in human biology and disease on a genome-wide scale.

  4. Fast and accurate numerical method for predicting gas chromatography retention time.

    PubMed

    Claumann, Carlos Alberto; Wüst Zibetti, André; Bolzan, Ariovaldo; Machado, Ricardo A F; Pinto, Leonel Teixeira

    2015-08-01

    Predictive modeling for gas chromatography compound retention depends on the retention factor (ki) and on the flow of the mobile phase. Thus, different approaches for determining an analyte ki in column chromatography have been developed. The main one is based on the thermodynamic properties of the component and on the characteristics of the stationary phase. These models can be used to estimate the parameters and to optimize the programming of temperatures, in gas chromatography, for the separation of compounds. Different authors have proposed the use of numerical methods for solving these models, but these methods demand greater computational time. Hence, a new method for solving the predictive modeling of analyte retention time is presented. This algorithm is an alternative to traditional methods because it transforms its attainments into root determination problems within defined intervals. The proposed approach allows for tr calculation, with accuracy determined by the user of the methods, and significant reductions in computational time; it can also be used to evaluate the performance of other prediction methods.

  5. Accurate First-Principles Spectra Predictions for Planetological and Astrophysical Applications at Various T-Conditions

    NASA Astrophysics Data System (ADS)

    Rey, M.; Nikitin, A. V.; Tyuterev, V.

    2014-06-01

    Knowledge of near infrared intensities of rovibrational transitions of polyatomic molecules is essential for the modeling of various planetary atmospheres, brown dwarfs and for other astrophysical applications 1,2,3. For example, to analyze exoplanets, atmospheric models have been developed, thus making the need to provide accurate spectroscopic data. Consequently, the spectral characterization of such planetary objects relies on the necessity of having adequate and reliable molecular data in extreme conditions (temperature, optical path length, pressure). On the other hand, in the modeling of astrophysical opacities, millions of lines are generally involved and the line-by-line extraction is clearly not feasible in laboratory measurements. It is thus suggested that this large amount of data could be interpreted only by reliable theoretical predictions. There exists essentially two theoretical approaches for the computation and prediction of spectra. The first one is based on empirically-fitted effective spectroscopic models. Another way for computing energies, line positions and intensities is based on global variational calculations using ab initio surfaces. They do not yet reach the spectroscopic accuracy stricto sensu but implicitly account for all intramolecular interactions including resonance couplings in a wide spectral range. The final aim of this work is to provide reliable predictions which could be quantitatively accurate with respect to the precision of available observations and as complete as possible. All this thus requires extensive first-principles quantum mechanical calculations essentially based on three necessary ingredients which are (i) accurate intramolecular potential energy surface and dipole moment surface components well-defined in a large range of vibrational displacements and (ii) efficient computational methods combined with suitable choices of coordinates to account for molecular symmetry properties and to achieve a good numerical

  6. Development of a New Model for Accurate Prediction of Cloud Water Deposition on Vegetation

    NASA Astrophysics Data System (ADS)

    Katata, G.; Nagai, H.; Wrzesinsky, T.; Klemm, O.; Eugster, W.; Burkard, R.

    2006-12-01

    Scarcity of water resources in arid and semi-arid areas is of great concern in the light of population growth and food shortages. Several experiments focusing on cloud (fog) water deposition on the land surface suggest that cloud water plays an important role in water resource in such regions. A one-dimensional vegetation model including the process of cloud water deposition on vegetation has been developed to better predict cloud water deposition on the vegetation. New schemes to calculate capture efficiency of leaf, cloud droplet size distribution, and gravitational flux of cloud water were incorporated in the model. Model calculations were compared with the data acquired at the Norway spruce forest at the Waldstein site, Germany. High performance of the model was confirmed by comparisons of calculated net radiation, sensible and latent heat, and cloud water fluxes over the forest with measurements. The present model provided a better prediction of measured turbulent and gravitational fluxes of cloud water over the canopy than the Lovett model, which is a commonly used cloud water deposition model. Detailed calculations of evapotranspiration and of turbulent exchange of heat and water vapor within the canopy and the modifications are necessary for accurate prediction of cloud water deposition. Numerical experiments to examine the dependence of cloud water deposition on the vegetation species (coniferous and broad-leaved trees, flat and cylindrical grasses) and structures (Leaf Area Index (LAI) and canopy height) are performed using the presented model. The results indicate that the differences of leaf shape and size have a large impact on cloud water deposition. Cloud water deposition also varies with the growth of vegetation and seasonal change of LAI. We found that the coniferous trees whose height and LAI are 24 m and 2.0 m2m-2, respectively, produce the largest amount of cloud water deposition in all combinations of vegetation species and structures in the

  7. Accurate determination of plasmid copy number of flow-sorted cells using droplet digital PCR.

    PubMed

    Jahn, Michael; Vorpahl, Carsten; Türkowsky, Dominique; Lindmeyer, Martin; Bühler, Bruno; Harms, Hauke; Müller, Susann

    2014-06-17

    Many biotechnological processes rely on the expression of a plasmid-based target gene. A constant and sufficient number of plasmids per cell is desired for efficient protein production. To date, only a few methods for the determination of plasmid copy number (PCN) are available, and most of them average the PCN of total populations disregarding heterogeneous distributions. Here, we utilize the highly precise quantification of DNA molecules by droplet digital PCR (ddPCR) and combine it with cell sorting using flow cytometry. A duplex PCR assay was set up requiring only 1000 sorted cells for precise determination of PCN. The robustness of this method was proven by thorough optimization of cell sorting, cell disruption, and PCR conditions. When non plasmid-harboring cells of Pseudomonas putida KT2440 were spiked with different dilutions of the expression plasmid pA-EGFP_B, a PCN from 1 to 64 could be accurately detected. As a proof of principle, induced cultures of P. putida KT2440 producing an EGFP-fused model protein by means of the plasmid pA-EGFP_B were investigated by flow cytometry and showed two distinct subpopulations, fluorescent and nonfluorescent cells. These two subpopulations were sorted for PCN determination with ddPCR. A remarkably diverging plasmid distribution was found within the population, with nonfluorescent cells showing a much lower PCN (≤1) than fluorescent cells (PCN of up to 5) under standard conditions.

  8. Can radiation therapy treatment planning system accurately predict surface doses in postmastectomy radiation therapy patients?

    SciTech Connect

    Wong, Sharon; Back, Michael; Tan, Poh Wee; Lee, Khai Mun; Baggarley, Shaun; Lu, Jaide Jay

    2012-07-01

    Skin doses have been an important factor in the dose prescription for breast radiotherapy. Recent advances in radiotherapy treatment techniques, such as intensity-modulated radiation therapy (IMRT) and new treatment schemes such as hypofractionated breast therapy have made the precise determination of the surface dose necessary. Detailed information of the dose at various depths of the skin is also critical in designing new treatment strategies. The purpose of this work was to assess the accuracy of surface dose calculation by a clinically used treatment planning system and those measured by thermoluminescence dosimeters (TLDs) in a customized chest wall phantom. This study involved the construction of a chest wall phantom for skin dose assessment. Seven TLDs were distributed throughout each right chest wall phantom to give adequate representation of measured radiation doses. Point doses from the CMS Xio Registered-Sign treatment planning system (TPS) were calculated for each relevant TLD positions and results correlated. There were no significant difference between measured absorbed dose by TLD and calculated doses by the TPS (p > 0.05 (1-tailed). Dose accuracy of up to 2.21% was found. The deviations from the calculated absorbed doses were overall larger (3.4%) when wedges and bolus were used. 3D radiotherapy TPS is a useful and accurate tool to assess the accuracy of surface dose. Our studies have shown that radiation treatment accuracy expressed as a comparison between calculated doses (by TPS) and measured doses (by TLD dosimetry) can be accurately predicted for tangential treatment of the chest wall after mastectomy.

  9. Predicting accurate fluorescent spectra for high molecular weight polycyclic aromatic hydrocarbons using density functional theory

    NASA Astrophysics Data System (ADS)

    Powell, Jacob; Heider, Emily C.; Campiglia, Andres; Harper, James K.

    2016-10-01

    The ability of density functional theory (DFT) methods to predict accurate fluorescence spectra for polycyclic aromatic hydrocarbons (PAHs) is explored. Two methods, PBE0 and CAM-B3LYP, are evaluated both in the gas phase and in solution. Spectra for several of the most toxic PAHs are predicted and compared to experiment, including three isomers of C24H14 and a PAH containing heteroatoms. Unusually high-resolution experimental spectra are obtained for comparison by analyzing each PAH at 4.2 K in an n-alkane matrix. All theoretical spectra visually conform to the profiles of the experimental data but are systematically offset by a small amount. Specifically, when solvent is included the PBE0 functional overestimates peaks by 16.1 ± 6.6 nm while CAM-B3LYP underestimates the same transitions by 14.5 ± 7.6 nm. These calculated spectra can be empirically corrected to decrease the uncertainties to 6.5 ± 5.1 and 5.7 ± 5.1 nm for the PBE0 and CAM-B3LYP methods, respectively. A comparison of computed spectra in the gas phase indicates that the inclusion of n-octane shifts peaks by +11 nm on average and this change is roughly equivalent for PBE0 and CAM-B3LYP. An automated approach for comparing spectra is also described that minimizes residuals between a given theoretical spectrum and all available experimental spectra. This approach identifies the correct spectrum in all cases and excludes approximately 80% of the incorrect spectra, demonstrating that an automated search of theoretical libraries of spectra may eventually become feasible.

  10. How accurately can we predict the melting points of drug-like compounds?

    PubMed

    Tetko, Igor V; Sushko, Yurii; Novotarskyi, Sergii; Patiny, Luc; Kondratov, Ivan; Petrenko, Alexander E; Charochkina, Larisa; Asiri, Abdullah M

    2014-12-22

    This article contributes a highly accurate model for predicting the melting points (MPs) of medicinal chemistry compounds. The model was developed using the largest published data set, comprising more than 47k compounds. The distributions of MPs in drug-like and drug lead sets showed that >90% of molecules melt within [50,250]°C. The final model calculated an RMSE of less than 33 °C for molecules from this temperature interval, which is the most important for medicinal chemistry users. This performance was achieved using a consensus model that performed calculations to a significantly higher accuracy than the individual models. We found that compounds with reactive and unstable groups were overrepresented among outlying compounds. These compounds could decompose during storage or measurement, thus introducing experimental errors. While filtering the data by removing outliers generally increased the accuracy of individual models, it did not significantly affect the results of the consensus models. Three analyzed distance to models did not allow us to flag molecules, which had MP values fell outside the applicability domain of the model. We believe that this negative result and the public availability of data from this article will encourage future studies to develop better approaches to define the applicability domain of models. The final model, MP data, and identified reactive groups are available online at http://ochem.eu/article/55638.

  11. Fast and Accurate Prediction of Numerical Relativity Waveforms from Binary Black Hole Coalescences Using Surrogate Models.

    PubMed

    Blackman, Jonathan; Field, Scott E; Galley, Chad R; Szilágyi, Béla; Scheel, Mark A; Tiglio, Manuel; Hemberger, Daniel A

    2015-09-18

    Simulating a binary black hole coalescence by solving Einstein's equations is computationally expensive, requiring days to months of supercomputing time. Using reduced order modeling techniques, we construct an accurate surrogate model, which is evaluated in a millisecond to a second, for numerical relativity (NR) waveforms from nonspinning binary black hole coalescences with mass ratios in [1, 10] and durations corresponding to about 15 orbits before merger. We assess the model's uncertainty and show that our modeling strategy predicts NR waveforms not used for the surrogate's training with errors nearly as small as the numerical error of the NR code. Our model includes all spherical-harmonic _{-2}Y_{ℓm} waveform modes resolved by the NR code up to ℓ=8. We compare our surrogate model to effective one body waveforms from 50M_{⊙} to 300M_{⊙} for advanced LIGO detectors and find that the surrogate is always more faithful (by at least an order of magnitude in most cases).

  12. Fast and Accurate Prediction of Numerical Relativity Waveforms from Binary Black Hole Coalescences Using Surrogate Models.

    PubMed

    Blackman, Jonathan; Field, Scott E; Galley, Chad R; Szilágyi, Béla; Scheel, Mark A; Tiglio, Manuel; Hemberger, Daniel A

    2015-09-18

    Simulating a binary black hole coalescence by solving Einstein's equations is computationally expensive, requiring days to months of supercomputing time. Using reduced order modeling techniques, we construct an accurate surrogate model, which is evaluated in a millisecond to a second, for numerical relativity (NR) waveforms from nonspinning binary black hole coalescences with mass ratios in [1, 10] and durations corresponding to about 15 orbits before merger. We assess the model's uncertainty and show that our modeling strategy predicts NR waveforms not used for the surrogate's training with errors nearly as small as the numerical error of the NR code. Our model includes all spherical-harmonic _{-2}Y_{ℓm} waveform modes resolved by the NR code up to ℓ=8. We compare our surrogate model to effective one body waveforms from 50M_{⊙} to 300M_{⊙} for advanced LIGO detectors and find that the surrogate is always more faithful (by at least an order of magnitude in most cases). PMID:26430979

  13. How accurately can we predict the melting points of drug-like compounds?

    PubMed

    Tetko, Igor V; Sushko, Yurii; Novotarskyi, Sergii; Patiny, Luc; Kondratov, Ivan; Petrenko, Alexander E; Charochkina, Larisa; Asiri, Abdullah M

    2014-12-22

    This article contributes a highly accurate model for predicting the melting points (MPs) of medicinal chemistry compounds. The model was developed using the largest published data set, comprising more than 47k compounds. The distributions of MPs in drug-like and drug lead sets showed that >90% of molecules melt within [50,250]°C. The final model calculated an RMSE of less than 33 °C for molecules from this temperature interval, which is the most important for medicinal chemistry users. This performance was achieved using a consensus model that performed calculations to a significantly higher accuracy than the individual models. We found that compounds with reactive and unstable groups were overrepresented among outlying compounds. These compounds could decompose during storage or measurement, thus introducing experimental errors. While filtering the data by removing outliers generally increased the accuracy of individual models, it did not significantly affect the results of the consensus models. Three analyzed distance to models did not allow us to flag molecules, which had MP values fell outside the applicability domain of the model. We believe that this negative result and the public availability of data from this article will encourage future studies to develop better approaches to define the applicability domain of models. The final model, MP data, and identified reactive groups are available online at http://ochem.eu/article/55638. PMID:25489863

  14. A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

    NASA Astrophysics Data System (ADS)

    Feller, David; Peterson, Kirk A.; Dixon, David A.

    2008-11-01

    High level electronic structure predictions of thermochemical properties and molecular structure are capable of accuracy rivaling the very best experimental measurements as a result of rapid advances in hardware, software, and methodology. Despite the progress, real world limitations require practical approaches designed for handling general chemical systems that rely on composite strategies in which a single, intractable calculation is replaced by a series of smaller calculations. As typically implemented, these approaches produce a final, or "best," estimate that is constructed from one major component, fine-tuned by multiple corrections that are assumed to be additive. Though individually much smaller than the original, unmanageable computational problem, these corrections are nonetheless extremely costly. This study presents a survey of the widely varying magnitude of the most important components contributing to the atomization energies and structures of 106 small molecules. It combines large Gaussian basis sets and coupled cluster theory up to quadruple excitations for all systems. In selected cases, the effects of quintuple excitations and/or full configuration interaction were also considered. The availability of reliable experimental data for most of the molecules permits an expanded statistical analysis of the accuracy of the approach. In cases where reliable experimental information is currently unavailable, the present results are expected to provide some of the most accurate benchmark values available.

  15. Accurate prediction of band gaps and optical properties of HfO2

    NASA Astrophysics Data System (ADS)

    Ondračka, Pavel; Holec, David; Nečas, David; Zajíčková, Lenka

    2016-10-01

    We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified Becke-Johnson potential (TB-mBJ) for exchange and local density approximation for correlation. Unit cells of monoclinic, cubic and tetragonal crystalline, and a simulated annealing-based model of amorphous hafnia were fully relaxed with respect to internal positions and lattice parameters. Electronic structures and band gaps for monoclinic, cubic, tetragonal and amorphous hafnia were calculated using three different TB-mBJ parametrisations and the results were critically compared with the available experimental and theoretical reports. Conceptual differences between a straightforward comparison of experimental measurements to a calculated band gap on the one hand and to a whole electronic structure (density of electronic states) on the other hand, were pointed out, suggesting the latter should be used whenever possible. Finally, dielectric functions were calculated at two levels, using the random phase approximation without local field effects and with a more accurate Bethe-Salpether equation (BSE) to account for excitonic effects. We conclude that a satisfactory agreement with experimental data for HfO2 was obtained only in the latter case.

  16. Accurate prediction of V1 location from cortical folds in a surface coordinate system

    PubMed Central

    Hinds, Oliver P.; Rajendran, Niranjini; Polimeni, Jonathan R.; Augustinack, Jean C.; Wiggins, Graham; Wald, Lawrence L.; Rosas, H. Diana; Potthast, Andreas; Schwartz, Eric L.; Fischl, Bruce

    2008-01-01

    Previous studies demonstrated substantial variability of the location of primary visual cortex (V1) in stereotaxic coordinates when linear volume-based registration is used to match volumetric image intensities (Amunts et al., 2000). However, other qualitative reports of V1 location (Smith, 1904; Stensaas et al., 1974; Rademacher et al., 1993) suggested a consistent relationship between V1 and the surrounding cortical folds. Here, the relationship between folds and the location of V1 is quantified using surface-based analysis to generate a probabilistic atlas of human V1. High-resolution (about 200 μm) magnetic resonance imaging (MRI) at 7 T of ex vivo human cerebral hemispheres allowed identification of the full area via the stria of Gennari: a myeloarchitectonic feature specific to V1. Separate, whole-brain scans were acquired using MRI at 1.5 T to allow segmentation and mesh reconstruction of the cortical gray matter. For each individual, V1 was manually identified in the high-resolution volume and projected onto the cortical surface. Surface-based intersubject registration (Fischl et al., 1999b) was performed to align the primary cortical folds of individual hemispheres to those of a reference template representing the average folding pattern. An atlas of V1 location was constructed by computing the probability of V1 inclusion for each cortical location in the template space. This probabilistic atlas of V1 exhibits low prediction error compared to previous V1 probabilistic atlases built in volumetric coordinates. The increased predictability observed under surface-based registration suggests that the location of V1 is more accurately predicted by the cortical folds than by the shape of the brain embedded in the volume of the skull. In addition, the high quality of this atlas provides direct evidence that surface-based intersubject registration methods are superior to volume-based methods at superimposing functional areas of cortex, and therefore are better

  17. Quantitative precipitation and river flow predictions over the southwestern United States

    SciTech Connect

    Kim, J.; Miller, N.L.

    1996-09-01

    Accurate predictions of local precipitation and river flow are crucial in the western US steep terrain and narrow valleys can cause local flooding during short term heavy precipitation. Typical size of hydrologically uniform watersheds within the mountainous part of the western US ranges 10{sup 2} to 10{sup 3} km{sup 2}. Such small watershed size, together with large variations in terrain elevations and a strong dependence of precipitation on terrain elevation, requires a find-resolution and well-localized NWP to improve QPF and river predictions. The most important aspects of accurate QPF and river flow predictions in the western US are: (1) partitioning the total precipitation into rainfall and snowfall, (2) representing hydrologic processes within individual watersheds, and (3) map watershed areas onto the regularly-spaced atmospheric grid model grid. In the following, we present the QPF and river flow calculations by the CARS system during two winter seasons from Nov. 1994 to Apr. 1995.

  18. Performance of Reynolds Averaged Navier-Stokes Models in Predicting Separated Flows: Study of the Hump Flow Model Problem

    NASA Technical Reports Server (NTRS)

    Cappelli, Daniele; Mansour, Nagi N.

    2012-01-01

    Separation can be seen in most aerodynamic flows, but accurate prediction of separated flows is still a challenging problem for computational fluid dynamics (CFD) tools. The behavior of several Reynolds Averaged Navier-Stokes (RANS) models in predicting the separated ow over a wall-mounted hump is studied. The strengths and weaknesses of the most popular RANS models (Spalart-Allmaras, k-epsilon, k-omega, k-omega-SST) are evaluated using the open source software OpenFOAM. The hump ow modeled in this work has been documented in the 2004 CFD Validation Workshop on Synthetic Jets and Turbulent Separation Control. Only the baseline case is treated; the slot flow control cases are not considered in this paper. Particular attention is given to predicting the size of the recirculation bubble, the position of the reattachment point, and the velocity profiles downstream of the hump.

  19. Unilateral Prostate Cancer Cannot be Accurately Predicted in Low-Risk Patients

    SciTech Connect

    Isbarn, Hendrik; Karakiewicz, Pierre I.; Vogel, Susanne

    2010-07-01

    Purpose: Hemiablative therapy (HAT) is increasing in popularity for treatment of patients with low-risk prostate cancer (PCa). The validity of this therapeutic modality, which exclusively treats PCa within a single prostate lobe, rests on accurate staging. We tested the accuracy of unilaterally unremarkable biopsy findings in cases of low-risk PCa patients who are potential candidates for HAT. Methods and Materials: The study population consisted of 243 men with clinical stage {<=}T2a, a prostate-specific antigen (PSA) concentration of <10 ng/ml, a biopsy-proven Gleason sum of {<=}6, and a maximum of 2 ipsilateral positive biopsy results out of 10 or more cores. All men underwent a radical prostatectomy, and pathology stage was used as the gold standard. Univariable and multivariable logistic regression models were tested for significant predictors of unilateral, organ-confined PCa. These predictors consisted of PSA, %fPSA (defined as the quotient of free [uncomplexed] PSA divided by the total PSA), clinical stage (T2a vs. T1c), gland volume, and number of positive biopsy cores (2 vs. 1). Results: Despite unilateral stage at biopsy, bilateral or even non-organ-confined PCa was reported in 64% of all patients. In multivariable analyses, no variable could clearly and independently predict the presence of unilateral PCa. This was reflected in an overall accuracy of 58% (95% confidence interval, 50.6-65.8%). Conclusions: Two-thirds of patients with unilateral low-risk PCa, confirmed by clinical stage and biopsy findings, have bilateral or non-organ-confined PCa at radical prostatectomy. This alarming finding questions the safety and validity of HAT.

  20. Numerical simulation of turbulence flow in a Kaplan turbine -Evaluation on turbine performance prediction accuracy-

    NASA Astrophysics Data System (ADS)

    Ko, P.; Kurosawa, S.

    2014-03-01

    The understanding and accurate prediction of the flow behaviour related to cavitation and pressure fluctuation in a Kaplan turbine are important to the design work enhancing the turbine performance including the elongation of the operation life span and the improvement of turbine efficiency. In this paper, high accuracy turbine and cavitation performance prediction method based on entire flow passage for a Kaplan turbine is presented and evaluated. Two-phase flow field is predicted by solving Reynolds-Averaged Navier-Stokes equations expressed by volume of fluid method tracking the free surface and combined with Reynolds Stress model. The growth and collapse of cavitation bubbles are modelled by the modified Rayleigh-Plesset equation. The prediction accuracy is evaluated by comparing with the model test results of Ns 400 Kaplan model turbine. As a result that the experimentally measured data including turbine efficiency, cavitation performance, and pressure fluctuation are accurately predicted. Furthermore, the cavitation occurrence on the runner blade surface and the influence to the hydraulic loss of the flow passage are discussed. Evaluated prediction method for the turbine flow and performance is introduced to facilitate the future design and research works on Kaplan type turbine.

  1. Improving DOE-2's RESYS routine: User defined functions to provide more accurate part load energy use and humidity predictions

    SciTech Connect

    Henderson, Hugh I.; Parker, Danny; Huang, Yu J.

    2000-08-04

    In hourly energy simulations, it is important to properly predict the performance of air conditioning systems over a range of full and part load operating conditions. An important component of these calculations is to properly consider the performance of the cycling air conditioner and how it interacts with the building. This paper presents improved approaches to properly account for the part load performance of residential and light commercial air conditioning systems in DOE-2. First, more accurate correlations are given to predict the degradation of system efficiency at part load conditions. In addition, a user-defined function for RESYS is developed that provides improved predictions of air conditioner sensible and latent capacity at part load conditions. The user function also provides more accurate predictions of space humidity by adding ''lumped'' moisture capacitance into the calculations. The improved cooling coil model and the addition of moisture capacitance predicts humidity swings that are more representative of the performance observed in real buildings.

  2. Peak power prediction of a vanadium redox flow battery

    NASA Astrophysics Data System (ADS)

    Yu, V. K.; Chen, D.

    2014-12-01

    The vanadium redox flow battery (VRFB) is a promising grid-scale energy storage technology, but future widespread commercialization requires a considerable reduction in capital costs. Determining the appropriate battery size for the intended power range can help minimize the amount of materials needed, thereby reducing capital costs. A physics-based model is an essential tool for predicting the power range of large scale VRFB systems to aid in the design optimization process. This paper presents a modeling framework that accounts for the effects of flow rate on the pumping losses, local mass transfer rate, and nonuniform vanadium concentration in the cell. The resulting low-order model captures battery performance accurately even at high power densities and remains computationally practical for stack-level optimization and control purposes. We first use the model to devise an optimal control strategy that maximizes battery life during discharge. Assuming optimal control is implemented, we then determine the upper efficiency limits of a given VRFB system and compare the net power and associated overpotential and pumping losses at different operating points. We also investigate the effects of varying the electrode porosity, stack temperature, and total vanadium concentration on the peak power.

  3. Solid rocket booster internal flow analysis by highly accurate adaptive computational methods

    NASA Technical Reports Server (NTRS)

    Huang, C. Y.; Tworzydlo, W.; Oden, J. T.; Bass, J. M.; Cullen, C.; Vadaketh, S.

    1991-01-01

    The primary objective of this project was to develop an adaptive finite element flow solver for simulating internal flows in the solid rocket booster. Described here is a unique flow simulator code for analyzing highly complex flow phenomena in the solid rocket booster. New methodologies and features incorporated into this analysis tool are described.

  4. Predicting Vortex Shedding in Supersonic Flow

    NASA Technical Reports Server (NTRS)

    Mendenhall, M. R.; Perkins, S. C., Jr.

    1986-01-01

    Nonlinear aerodyanmic characteristics of missile bodies computed. Program NOZVTX calculates nonlinear aerodynamic characteristics and flow fields of missile bodies at various angles-of-attack and roll in supersonic flow. Output includes geometry, centroids, and surface pressure of source panels and positions, strengths, and velocity components of shed vortexes. NOZVTX written in FORTRAN IV for batch execution.

  5. Do inverse ecosystem models accurately reconstruct plankton trophic flows? Comparing two solution methods using field data from the California Current

    NASA Astrophysics Data System (ADS)

    Stukel, Michael R.; Landry, Michael R.; Ohman, Mark D.; Goericke, Ralf; Samo, Ty; Benitez-Nelson, Claudia R.

    2012-03-01

    Despite the increasing use of linear inverse modeling techniques to elucidate fluxes in undersampled marine ecosystems, the accuracy with which they estimate food web flows has not been resolved. New Markov Chain Monte Carlo (MCMC) solution methods have also called into question the biases of the commonly used L2 minimum norm (L 2MN) solution technique. Here, we test the abilities of MCMC and L 2MN methods to recover field-measured ecosystem rates that are sequentially excluded from the model input. For data, we use experimental measurements from process cruises of the California Current Ecosystem (CCE-LTER) Program that include rate estimates of phytoplankton and bacterial production, micro- and mesozooplankton grazing, and carbon export from eight study sites varying from rich coastal upwelling to offshore oligotrophic conditions. Both the MCMC and L 2MN methods predicted well-constrained rates of protozoan and mesozooplankton grazing with reasonable accuracy, but the MCMC method overestimated primary production. The MCMC method more accurately predicted the poorly constrained rate of vertical carbon export than the L 2MN method, which consistently overestimated export. Results involving DOC and bacterial production were equivocal. Overall, when primary production is provided as model input, the MCMC method gives a robust depiction of ecosystem processes. Uncertainty in inverse ecosystem models is large and arises primarily from solution under-determinacy. We thus suggest that experimental programs focusing on food web fluxes expand the range of experimental measurements to include the nature and fate of detrital pools, which play large roles in the model.

  6. RAXJET: A computer program for predicting transonic, axisymmetric flow over nozzle afterbodies with supersonic jet exhausts

    NASA Technical Reports Server (NTRS)

    Wilmoth, R. G.

    1982-01-01

    A viscous-inviscid interaction method to calculate the subsonic and transonic flow over nozzle afterbodies with supersonic jet exhausts was developed. The method iteratively combines a relaxation solution of the full potential equation for the inviscid external flow, a shock capturing-shock fitting inviscid jet solution, an integral boundary layer solution, a control volume method for treating separated flows, and an overlaid mixing layer solution. A computer program called RAXJET which incorporates the method, illustrates the predictive capabilities of the method by comparison with experimental data is described, a user's guide to the computer program is provided. The method accurately predicts afterbody pressures, drag, and flow field properties for attached and separated flows for which no shock induced separation occurs.

  7. Industrial Compositional Streamline Simulation for Efficient and Accurate Prediction of Gas Injection and WAG Processes

    SciTech Connect

    Margot Gerritsen

    2008-10-31

    Gas-injection processes are widely and increasingly used for enhanced oil recovery (EOR). In the United States, for example, EOR production by gas injection accounts for approximately 45% of total EOR production and has tripled since 1986. The understanding of the multiphase, multicomponent flow taking place in any displacement process is essential for successful design of gas-injection projects. Due to complex reservoir geometry, reservoir fluid properties and phase behavior, the design of accurate and efficient numerical simulations for the multiphase, multicomponent flow governing these processes is nontrivial. In this work, we developed, implemented and tested a streamline based solver for gas injection processes that is computationally very attractive: as compared to traditional Eulerian solvers in use by industry it computes solutions with a computational speed orders of magnitude higher and a comparable accuracy provided that cross-flow effects do not dominate. We contributed to the development of compositional streamline solvers in three significant ways: improvement of the overall framework allowing improved streamline coverage and partial streamline tracing, amongst others; parallelization of the streamline code, which significantly improves wall clock time; and development of new compositional solvers that can be implemented along streamlines as well as in existing Eulerian codes used by industry. We designed several novel ideas in the streamline framework. First, we developed an adaptive streamline coverage algorithm. Adding streamlines locally can reduce computational costs by concentrating computational efforts where needed, and reduce mapping errors. Adapting streamline coverage effectively controls mass balance errors that mostly result from the mapping from streamlines to pressure grid. We also introduced the concept of partial streamlines: streamlines that do not necessarily start and/or end at wells. This allows more efficient coverage and avoids

  8. Accurate prediction model of bead geometry in crimping butt of the laser brazing using generalized regression neural network

    NASA Astrophysics Data System (ADS)

    Rong, Y. M.; Chang, Y.; Huang, Y.; Zhang, G. J.; Shao, X. Y.

    2015-12-01

    There are few researches that concentrate on the prediction of the bead geometry for laser brazing with crimping butt. This paper addressed the accurate prediction of the bead profile by developing a generalized regression neural network (GRNN) algorithm. Firstly GRNN model was developed and trained to decrease the prediction error that may be influenced by the sample size. Then the prediction accuracy was demonstrated by comparing with other articles and back propagation artificial neural network (BPNN) algorithm. Eventually the reliability and stability of GRNN model were discussed from the points of average relative error (ARE), mean square error (MSE) and root mean square error (RMSE), while the maximum ARE and MSE were 6.94% and 0.0303 that were clearly less than those (14.28% and 0.0832) predicted by BPNN. Obviously, it was proved that the prediction accuracy was improved at least 2 times, and the stability was also increased much more.

  9. Towards more accurate wind and solar power prediction by improving NWP model physics

    NASA Astrophysics Data System (ADS)

    Steiner, Andrea; Köhler, Carmen; von Schumann, Jonas; Ritter, Bodo

    2014-05-01

    The growing importance and successive expansion of renewable energies raise new challenges for decision makers, economists, transmission system operators, scientists and many more. In this interdisciplinary field, the role of Numerical Weather Prediction (NWP) is to reduce the errors and provide an a priori estimate of remaining uncertainties associated with the large share of weather-dependent power sources. For this purpose it is essential to optimize NWP model forecasts with respect to those prognostic variables which are relevant for wind and solar power plants. An improved weather forecast serves as the basis for a sophisticated power forecasts. Consequently, a well-timed energy trading on the stock market, and electrical grid stability can be maintained. The German Weather Service (DWD) currently is involved with two projects concerning research in the field of renewable energy, namely ORKA*) and EWeLiNE**). Whereas the latter is in collaboration with the Fraunhofer Institute (IWES), the project ORKA is led by energy & meteo systems (emsys). Both cooperate with German transmission system operators. The goal of the projects is to improve wind and photovoltaic (PV) power forecasts by combining optimized NWP and enhanced power forecast models. In this context, the German Weather Service aims to improve its model system, including the ensemble forecasting system, by working on data assimilation, model physics and statistical post processing. This presentation is focused on the identification of critical weather situations and the associated errors in the German regional NWP model COSMO-DE. First steps leading to improved physical parameterization schemes within the NWP-model are presented. Wind mast measurements reaching up to 200 m height above ground are used for the estimation of the (NWP) wind forecast error at heights relevant for wind energy plants. One particular problem is the daily cycle in wind speed. The transition from stable stratification during

  10. Status of flow separation prediction in liquid propellant rocket nozzles

    NASA Technical Reports Server (NTRS)

    Schmucker, R. H.

    1974-01-01

    Flow separation which plays an important role in the design of a rocket engine nozzle is discussed. For a given ambient pressure, the condition of no flow separation limits the area ratio and, therefore, the vacuum performance. Avoidance of performance loss due to area ratio limitation requires a correct prediction of the flow separation conditions. To provide a better understanding of the flow separation process, the principal behavior of flow separation in a supersonic overexpanded rocket nozzle is described. The hot firing separation tests from various sources are summarized, and the applicability and accuracy of the measurements are described. A comparison of the different data points allows an evaluation of the parameters that affect flow separation. The pertinent flow separation predicting methods, which are divided into theoretical and empirical correlations, are summarized and the numerical results are compared with the experimental points.

  11. A simple accurate method to predict time of ponding under variable intensity rainfall

    NASA Astrophysics Data System (ADS)

    Assouline, S.; Selker, J. S.; Parlange, J.-Y.

    2007-03-01

    The prediction of the time to ponding following commencement of rainfall is fundamental to hydrologic prediction of flood, erosion, and infiltration. Most of the studies to date have focused on prediction of ponding resulting from simple rainfall patterns. This approach was suitable to rainfall reported as average values over intervals of up to a day but does not take advantage of knowledge of the complex patterns of actual rainfall now commonly recorded electronically. A straightforward approach to include the instantaneous rainfall record in the prediction of ponding time and excess rainfall using only the infiltration capacity curve is presented. This method is tested against a numerical solution of the Richards equation on the basis of an actual rainfall record. The predicted time to ponding showed mean error ≤7% for a broad range of soils, with and without surface sealing. In contrast, the standard predictions had average errors of 87%, and worst-case errors exceeding a factor of 10. In addition to errors intrinsic in the modeling framework itself, errors that arise from averaging actual rainfall records over reporting intervals were evaluated. Averaging actual rainfall records observed in Israel over periods of as little as 5 min significantly reduced predicted runoff (75% for the sealed sandy loam and 46% for the silty clay loam), while hourly averaging gave complete lack of prediction of ponding in some of the cases.

  12. Combining Evolutionary Information and an Iterative Sampling Strategy for Accurate Protein Structure Prediction.

    PubMed

    Braun, Tatjana; Koehler Leman, Julia; Lange, Oliver F

    2015-12-01

    Recent work has shown that the accuracy of ab initio structure prediction can be significantly improved by integrating evolutionary information in form of intra-protein residue-residue contacts. Following this seminal result, much effort is put into the improvement of contact predictions. However, there is also a substantial need to develop structure prediction protocols tailored to the type of restraints gained by contact predictions. Here, we present a structure prediction protocol that combines evolutionary information with the resolution-adapted structural recombination approach of Rosetta, called RASREC. Compared to the classic Rosetta ab initio protocol, RASREC achieves improved sampling, better convergence and higher robustness against incorrect distance restraints, making it the ideal sampling strategy for the stated problem. To demonstrate the accuracy of our protocol, we tested the approach on a diverse set of 28 globular proteins. Our method is able to converge for 26 out of the 28 targets and improves the average TM-score of the entire benchmark set from 0.55 to 0.72 when compared to the top ranked models obtained by the EVFold web server using identical contact predictions. Using a smaller benchmark, we furthermore show that the prediction accuracy of our method is only slightly reduced when the contact prediction accuracy is comparatively low. This observation is of special interest for protein sequences that only have a limited number of homologs.

  13. A machine learning approach to the accurate prediction of multi-leaf collimator positional errors

    NASA Astrophysics Data System (ADS)

    Carlson, Joel N. K.; Park, Jong Min; Park, So-Yeon; In Park, Jong; Choi, Yunseok; Ye, Sung-Joon

    2016-03-01

    Discrepancies between planned and delivered movements of multi-leaf collimators (MLCs) are an important source of errors in dose distributions during radiotherapy. In this work we used machine learning techniques to train models to predict these discrepancies, assessed the accuracy of the model predictions, and examined the impact these errors have on quality assurance (QA) procedures and dosimetry. Predictive leaf motion parameters for the models were calculated from the plan files, such as leaf position and velocity, whether the leaf was moving towards or away from the isocenter of the MLC, and many others. Differences in positions between synchronized DICOM-RT planning files and DynaLog files reported during QA delivery were used as a target response for training of the models. The final model is capable of predicting MLC positions during delivery to a high degree of accuracy. For moving MLC leaves, predicted positions were shown to be significantly closer to delivered positions than were planned positions. By incorporating predicted positions into dose calculations in the TPS, increases were shown in gamma passing rates against measured dose distributions recorded during QA delivery. For instance, head and neck plans with 1%/2 mm gamma criteria had an average increase in passing rate of 4.17% (SD  =  1.54%). This indicates that the inclusion of predictions during dose calculation leads to a more realistic representation of plan delivery. To assess impact on the patient, dose volumetric histograms (DVH) using delivered positions were calculated for comparison with planned and predicted DVHs. In all cases, predicted dose volumetric parameters were in closer agreement to the delivered parameters than were the planned parameters, particularly for organs at risk on the periphery of the treatment area. By incorporating the predicted positions into the TPS, the treatment planner is given a more realistic view of the dose distribution as it will truly be

  14. Predicting exhaust plume boundaries with supersonic external flows

    NASA Astrophysics Data System (ADS)

    Nash, Kyle L.; Whitaker, Kevin W.; Freeman, L. Michael

    1994-09-01

    Several methods for predicting exhaust plume boundaries with a surrounding external flow currently exist. Unfortunately, these methods are usually cumbersome and often expensive, since they may be computationally intensive. Also, these methods typically provide many flowfield details in addition to the plume boundary location. If only the latter is desired, then calculation of these other details is wasted effort. This concern resulted in the development of a simplified plume boundary prediction method capable of analyzing underexpanded nozzle flow exhausting into a supersonic external flow. This new method is based upon the well-established Latvala method and uses an iterative scheme that employs two-dimensional flowfield assumptions. However, the method is still applicable to axisymmetric plumes, and its simplicity permits efficient operation on personal computers. Predictions of boundaries for axisymmetric plumes surrounded by various high-speed external flows exhibit excellent agreement with empirical data, and parametric studies indicate that trends are correctly predicted.

  15. Rapid, high-order accurate calculation of flows due to free source or vortex distributions

    NASA Technical Reports Server (NTRS)

    Halsey, D.

    1981-01-01

    Fast Fourier transform (FFT) techniques are applied to the problem of finding the flow due to source or vortex distributions in the field outside an airfoil or other two-dimensional body. Either the complex potential or the complex velocity may be obtained to a high order of accuracy, with computational effort similar to that required by second-order fast Poisson solvers. These techniques are applicable to general flow problems with compressibility and rotation. An example is given of their use for inviscid compressible flow.

  16. Modeling Tools Predict Flow in Fluid Dynamics

    NASA Technical Reports Server (NTRS)

    2010-01-01

    "Because rocket engines operate under extreme temperature and pressure, they present a unique challenge to designers who must test and simulate the technology. To this end, CRAFT Tech Inc., of Pipersville, Pennsylvania, won Small Business Innovation Research (SBIR) contracts from Marshall Space Flight Center to develop software to simulate cryogenic fluid flows and related phenomena. CRAFT Tech enhanced its CRUNCH CFD (computational fluid dynamics) software to simulate phenomena in various liquid propulsion components and systems. Today, both government and industry clients in the aerospace, utilities, and petrochemical industries use the software for analyzing existing systems as well as designing new ones."

  17. Field-scale Prediction of Enhanced DNAPL Dissolution Using Partitioning Tracers and Flow Pattern Effects

    NASA Astrophysics Data System (ADS)

    Wang, F.; Annable, M. D.; Jawitz, J. W.

    2012-12-01

    The equilibrium streamtube model (EST) has demonstrated the ability to accurately predict dense nonaqueous phase liquid (DNAPL) dissolution in laboratory experiments and numerical simulations. Here the model is applied to predict DNAPL dissolution at a PCE-contaminated dry cleaner site, located in Jacksonville, Florida. The EST is an analytical solution with field-measurable input parameters. Here, measured data from a field-scale partitioning tracer test were used to parameterize the EST model and the predicted PCE dissolution was compared to measured data from an in-situ alcohol (ethanol) flood. In addition, a simulated partitioning tracer test from a calibrated spatially explicit multiphase flow model (UTCHEM) was also used to parameterize the EST analytical solution. The ethanol prediction based on both the field partitioning tracer test and the UTCHEM tracer test simulation closely matched the field data. The PCE EST prediction showed a peak shift to an earlier arrival time that was concluded to be caused by well screen interval differences between the field tracer test and alcohol flood. This observation was based on a modeling assessment of potential factors that may influence predictions by using UTCHEM simulations. The imposed injection and pumping flow pattern at this site for both the partitioning tracer test and alcohol flood was more complex than the natural gradient flow pattern (NGFP). Both the EST model and UTCHEM were also used to predict PCE dissolution under natural gradient conditions, with much simpler flow patterns than the forced-gradient double five spot of the alcohol flood. The NGFP predictions based on parameters determined from tracer tests conducted with complex flow patterns underestimated PCE concentrations and total mass removal. This suggests that the flow patterns influence aqueous dissolution and that the aqueous dissolution under the NGFP is more efficient than dissolution under complex flow patterns.

  18. Multi-omics integration accurately predicts cellular state in unexplored conditions for Escherichia coli

    PubMed Central

    Kim, Minseung; Rai, Navneet; Zorraquino, Violeta; Tagkopoulos, Ilias

    2016-01-01

    A significant obstacle in training predictive cell models is the lack of integrated data sources. We develop semi-supervised normalization pipelines and perform experimental characterization (growth, transcriptional, proteome) to create Ecomics, a consistent, quality-controlled multi-omics compendium for Escherichia coli with cohesive meta-data information. We then use this resource to train a multi-scale model that integrates four omics layers to predict genome-wide concentrations and growth dynamics. The genetic and environmental ontology reconstructed from the omics data is substantially different and complementary to the genetic and chemical ontologies. The integration of different layers confers an incremental increase in the prediction performance, as does the information about the known gene regulatory and protein-protein interactions. The predictive performance of the model ranges from 0.54 to 0.87 for the various omics layers, which far exceeds various baselines. This work provides an integrative framework of omics-driven predictive modelling that is broadly applicable to guide biological discovery. PMID:27713404

  19. Predictions of bubbly flows in vertical pipes using two-fluid models in CFDS-FLOW3D code

    SciTech Connect

    Banas, A.O.; Carver, M.B.; Unrau, D.

    1995-09-01

    This paper reports the results of a preliminary study exploring the performance of two sets of two-fluid closure relationships applied to the simulation of turbulent air-water bubbly upflows through vertical pipes. Predictions obtained with the default CFDS-FLOW3D model for dispersed flows were compared with the predictions of a new model (based on the work of Lee), and with the experimental data of Liu. The new model, implemented in the CFDS-FLOW3D code, included additional source terms in the {open_quotes}standard{close_quotes} {kappa}-{epsilon} transport equations for the liquid phase, as well as modified model coefficients and wall functions. All simulations were carried out in a 2-D axisymmetric format, collapsing the general multifluid framework of CFDS-FLOW3D to the two-fluid (air-water) case. The newly implemented model consistently improved predictions of radial-velocity profiles of both phases, but failed to accurately reproduce the experimental phase-distribution data. This shortcoming was traced to the neglect of anisotropic effects in the modelling of liquid-phase turbulence. In this sense, the present investigation should be considered as the first step toward the ultimate goal of developing a theoretically sound and universal CFD-type two-fluid model for bubbly flows in channels.

  20. Tuning-free controller to accurately regulate flow rates in a microfluidic network.

    PubMed

    Heo, Young Jin; Kang, Junsu; Kim, Min Jun; Chung, Wan Kyun

    2016-01-01

    We describe a control algorithm that can improve accuracy and stability of flow regulation in a microfluidic network that uses a conventional pressure pump system. The algorithm enables simultaneous and independent control of fluid flows in multiple micro-channels of a microfluidic network, but does not require any model parameters or tuning process. We investigate robustness and optimality of the proposed control algorithm and those are verified by simulations and experiments. In addition, the control algorithm is compared with a conventional PID controller to show that the proposed control algorithm resolves critical problems induced by the PID control. The capability of the control algorithm can be used not only in high-precision flow regulation in the presence of disturbance, but in some useful functions for lab-on-a-chip devices such as regulation of volumetric flow rate, interface position control of two laminar flows, valveless flow switching, droplet generation and particle manipulation. We demonstrate those functions and also suggest further potential biological applications which can be accomplished by the proposed control framework. PMID:26987587

  1. Tuning-free controller to accurately regulate flow rates in a microfluidic network

    PubMed Central

    Heo, Young Jin; Kang, Junsu; Kim, Min Jun; Chung, Wan Kyun

    2016-01-01

    We describe a control algorithm that can improve accuracy and stability of flow regulation in a microfluidic network that uses a conventional pressure pump system. The algorithm enables simultaneous and independent control of fluid flows in multiple micro-channels of a microfluidic network, but does not require any model parameters or tuning process. We investigate robustness and optimality of the proposed control algorithm and those are verified by simulations and experiments. In addition, the control algorithm is compared with a conventional PID controller to show that the proposed control algorithm resolves critical problems induced by the PID control. The capability of the control algorithm can be used not only in high-precision flow regulation in the presence of disturbance, but in some useful functions for lab-on-a-chip devices such as regulation of volumetric flow rate, interface position control of two laminar flows, valveless flow switching, droplet generation and particle manipulation. We demonstrate those functions and also suggest further potential biological applications which can be accomplished by the proposed control framework. PMID:26987587

  2. Empirical approaches to more accurately predict benthic-pelagic coupling in biogeochemical ocean models

    NASA Astrophysics Data System (ADS)

    Dale, Andy; Stolpovsky, Konstantin; Wallmann, Klaus

    2016-04-01

    The recycling and burial of biogenic material in the sea floor plays a key role in the regulation of ocean chemistry. Proper consideration of these processes in ocean biogeochemical models is becoming increasingly recognized as an important step in model validation and prediction. However, the rate of organic matter remineralization in sediments and the benthic flux of redox-sensitive elements are difficult to predict a priori. In this communication, examples of empirical benthic flux models that can be coupled to earth system models to predict sediment-water exchange in the open ocean are presented. Large uncertainties hindering further progress in this field include knowledge of the reactivity of organic carbon reaching the sediment, the importance of episodic variability in bottom water chemistry and particle rain rates (for both the deep-sea and margins) and the role of benthic fauna. How do we meet the challenge?

  3. An endometrial gene expression signature accurately predicts recurrent implantation failure after IVF

    PubMed Central

    Koot, Yvonne E. M.; van Hooff, Sander R.; Boomsma, Carolien M.; van Leenen, Dik; Groot Koerkamp, Marian J. A.; Goddijn, Mariëtte; Eijkemans, Marinus J. C.; Fauser, Bart C. J. M.; Holstege, Frank C. P.; Macklon, Nick S.

    2016-01-01

    The primary limiting factor for effective IVF treatment is successful embryo implantation. Recurrent implantation failure (RIF) is a condition whereby couples fail to achieve pregnancy despite consecutive embryo transfers. Here we describe the collection of gene expression profiles from mid-luteal phase endometrial biopsies (n = 115) from women experiencing RIF and healthy controls. Using a signature discovery set (n = 81) we identify a signature containing 303 genes predictive of RIF. Independent validation in 34 samples shows that the gene signature predicts RIF with 100% positive predictive value (PPV). The strength of the RIF associated expression signature also stratifies RIF patients into distinct groups with different subsequent implantation success rates. Exploration of the expression changes suggests that RIF is primarily associated with reduced cellular proliferation. The gene signature will be of value in counselling and guiding further treatment of women who fail to conceive upon IVF and suggests new avenues for developing intervention. PMID:26797113

  4. Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes

    PubMed Central

    Victora, Andrea; Möller, Heiko M.; Exner, Thomas E.

    2014-01-01

    NMR chemical shift predictions based on empirical methods are nowadays indispensable tools during resonance assignment and 3D structure calculation of proteins. However, owing to the very limited statistical data basis, such methods are still in their infancy in the field of nucleic acids, especially when non-canonical structures and nucleic acid complexes are considered. Here, we present an ab initio approach for predicting proton chemical shifts of arbitrary nucleic acid structures based on state-of-the-art fragment-based quantum chemical calculations. We tested our prediction method on a diverse set of nucleic acid structures including double-stranded DNA, hairpins, DNA/protein complexes and chemically-modified DNA. Overall, our quantum chemical calculations yield highly/very accurate predictions with mean absolute deviations of 0.3–0.6 ppm and correlation coefficients (r2) usually above 0.9. This will allow for identifying misassignments and validating 3D structures. Furthermore, our calculations reveal that chemical shifts of protons involved in hydrogen bonding are predicted significantly less accurately. This is in part caused by insufficient inclusion of solvation effects. However, it also points toward shortcomings of current force fields used for structure determination of nucleic acids. Our quantum chemical calculations could therefore provide input for force field optimization. PMID:25404135

  5. Debris flow hazards mitigation--Mechanics, prediction, and assessment

    USGS Publications Warehouse

    Chen, C.-L.; Major, J.J.

    2007-01-01

    These proceedings contain papers presented at the Fourth International Conference on Debris-Flow Hazards Mitigation: Mechanics, Prediction, and Assessment held in Chengdu, China, September 10-13, 2007. The papers cover a wide range of topics on debris-flow science and engineering, including the factors triggering debris flows, geomorphic effects, mechanics of debris flows (e.g., rheology, fluvial mechanisms, erosion and deposition processes), numerical modeling, various debris-flow experiments, landslide-induced debris flows, assessment of debris-flow hazards and risk, field observations and measurements, monitoring and alert systems, structural and non-structural countermeasures against debris-flow hazards and case studies. The papers reflect the latest devel-opments and advances in debris-flow research. Several studies discuss the development and appli-cation of Geographic Information System (GIS) and Remote Sensing (RS) technologies in debris-flow hazard/risk assessment. Timely topics presented in a few papers also include the development of new or innovative techniques for debris-flow monitoring and alert systems, especially an infra-sound acoustic sensor for detecting debris flows. Many case studies illustrate a wide variety of debris-flow hazards and related phenomena as well as their hazardous effects on human activities and settlements.

  6. Change in body mass accurately and reliably predicts change in body water after endurance exercise.

    PubMed

    Baker, Lindsay B; Lang, James A; Kenney, W Larry

    2009-04-01

    This study tested the hypothesis that the change in body mass (DeltaBM) accurately reflects the change in total body water (DeltaTBW) after prolonged exercise. Subjects (4 men, 4 women; 22-36 year; 66 +/- 10 kg) completed 2 h of interval running (70% VO(2max)) in the heat (30 degrees C), followed by a run to exhaustion (85% VO(2max)), and then sat for a 1 h recovery period. During exercise and recovery, subjects drank fluid or no fluid to maintain their BM, increase BM by 2%, or decrease BM by 2 or 4% in separate trials. Pre- and post-experiment TBW were determined using the deuterium oxide (D(2)O) dilution technique and corrected for D(2)O lost in urine, sweat, breath vapor, and nonaqueous hydrogen exchange. The average difference between DeltaBM and DeltaTBW was 0.07 +/- 1.07 kg (paired t test, P = 0.29). The slope and intercept of the relation between DeltaBM and DeltaTBW were not significantly different from 1 and 0, respectively. The intraclass correlation coefficient between DeltaBM and DeltaTBW was 0.76, which is indicative of excellent reliability between methods. Measuring pre- to post-exercise DeltaBM is an accurate and reliable method to assess the DeltaTBW.

  7. Acoustic resolution photoacoustic Doppler flowmetry: practical considerations for obtaining accurate measurements of blood flow

    NASA Astrophysics Data System (ADS)

    Brunker, J.; Beard, P.

    2014-03-01

    An assessment has been made of various experimental factors affecting the accuracy of flow velocities measured using a pulsed time correlation photoacoustic Doppler technique. In this method, Doppler time shifts are quantified via crosscorrelation of pairs of photoacoustic waveforms generated in moving absorbers using pairs of laser light pulses, and the photoacoustic waves are detected using an ultrasound transducer. The acoustic resolution mode is employed by using the transducer focal width, rather than the large illuminated volume, to define the lateral spatial resolution. This enables penetration depths of several millimetres or centimetres, unlike methods using the optical resolution mode, which limits the maximum penetration depth to approximately 1 mm. In the acoustic resolution mode, it is difficult to detect time shifts in highly concentrated suspensions of flowing absorbers, such as red blood cell suspensions and whole blood, and this challenge supposedly arises because of the lack of spatial heterogeneity. However, by assessing the effect of different absorption coefficients and tube diameters, we offer an alternative explanation relating to light attenuation and parabolic flow. We also demonstrate a new signal processing method that surmounts the previous problem of measurement under-reading. This method is a form of signal range gating and enables mapping of the flow velocity profile across the tube as well as measurement of the average flow velocity. We show that, using our signal processing scheme, it is possible to measure the flow of whole blood using a relatively low frequency detector. This important finding paves the way for application of the technique to measurements of blood flow several centimetres deep in living tissue.

  8. Towards Accurate Residue-Residue Hydrophobic Contact Prediction for Alpha Helical Proteins Via Integer Linear Optimization

    PubMed Central

    Rajgaria, R.; McAllister, S. R.; Floudas, C. A.

    2008-01-01

    A new optimization-based method is presented to predict the hydrophobic residue contacts in α-helical proteins. The proposed approach uses a high resolution distance dependent force field to calculate the interaction energy between different residues of a protein. The formulation predicts the hydrophobic contacts by minimizing the sum of these contact energies. These residue contacts are highly useful in narrowing down the conformational space searched by protein structure prediction algorithms. The proposed algorithm also offers the algorithmic advantage of producing a rank ordered list of the best contact sets. This model was tested on four independent α-helical protein test sets and was found to perform very well. The average accuracy of the predictions (separated by at least six residues) obtained using the presented method was approximately 66% for single domain proteins. The average true positive and false positive distances were also calculated for each protein test set and they are 8.87 Å and 14.67 Å respectively. PMID:18767158

  9. Accurate prediction of kidney allograft outcome based on creatinine course in the first 6 months posttransplant.

    PubMed

    Fritsche, L; Hoerstrup, J; Budde, K; Reinke, P; Neumayer, H-H; Frei, U; Schlaefer, A

    2005-03-01

    Most attempts to predict early kidney allograft loss are based on the patient and donor characteristics at baseline. We investigated how the early posttransplant creatinine course compares to baseline information in the prediction of kidney graft failure within the first 4 years after transplantation. Two approaches to create a prediction rule for early graft failure were evaluated. First, the whole data set was analysed using a decision-tree building software. The software, rpart, builds classification or regression models; the resulting models can be represented as binary trees. In the second approach, a Hill-Climbing algorithm was applied to define cut-off values for the median creatinine level and creatinine slope in the period between day 60 and 180 after transplantation. Of the 497 patients available for analysis, 52 (10.5%) experienced an early graft loss (graft loss within the first 4 years after transplantation). From the rpart algorithm, a single decision criterion emerged: Median creatinine value on days 60 to 180 higher than 3.1 mg/dL predicts early graft failure (accuracy 95.2% but sensitivity = 42.3%). In contrast, the Hill-Climbing algorithm delivered a cut-off of 1.8 mg/dL for the median creatinine level and a cut-off of 0.3 mg/dL per month for the creatinine slope (sensitivity = 69.5% and specificity 79.0%). Prediction rules based on median and slope of creatinine levels in the first half year after transplantation allow early identification of patients who are at risk of loosing their graft early after transplantation. These patients may benefit from therapeutic measures tailored for this high-risk setting. PMID:15848516

  10. Accurate Prediction of Transposon-Derived piRNAs by Integrating Various Sequential and Physicochemical Features

    PubMed Central

    Luo, Longqiang; Li, Dingfang; Zhang, Wen; Tu, Shikui; Zhu, Xiaopeng; Tian, Gang

    2016-01-01

    Background Piwi-interacting RNA (piRNA) is the largest class of small non-coding RNA molecules. The transposon-derived piRNA prediction can enrich the research contents of small ncRNAs as well as help to further understand generation mechanism of gamete. Methods In this paper, we attempt to differentiate transposon-derived piRNAs from non-piRNAs based on their sequential and physicochemical features by using machine learning methods. We explore six sequence-derived features, i.e. spectrum profile, mismatch profile, subsequence profile, position-specific scoring matrix, pseudo dinucleotide composition and local structure-sequence triplet elements, and systematically evaluate their performances for transposon-derived piRNA prediction. Finally, we consider two approaches: direct combination and ensemble learning to integrate useful features and achieve high-accuracy prediction models. Results We construct three datasets, covering three species: Human, Mouse and Drosophila, and evaluate the performances of prediction models by 10-fold cross validation. In the computational experiments, direct combination models achieve AUC of 0.917, 0.922 and 0.992 on Human, Mouse and Drosophila, respectively; ensemble learning models achieve AUC of 0.922, 0.926 and 0.994 on the three datasets. Conclusions Compared with other state-of-the-art methods, our methods can lead to better performances. In conclusion, the proposed methods are promising for the transposon-derived piRNA prediction. The source codes and datasets are available in S1 File. PMID:27074043

  11. Time-Accurate Computation of Viscous Flow Around Deforming Bodies Using Overset Grids

    SciTech Connect

    Fast, P; Henshaw, W D

    2001-04-02

    Dynamically evolving boundaries and deforming bodies interacting with a flow are commonly encountered in fluid dynamics. However, the numerical simulation of flows with dynamic boundaries is difficult with current methods. We propose a new method for studying such problems. The key idea is to use the overset grid method with a thin, body-fitted grid near the deforming boundary, while using fixed Cartesian grids to cover most of the computational domain. Our approach combines the strengths of earlier moving overset grid methods for rigid body motion, and unstructured grid methods for Aow-structure interactions. Large scale deformation of the flow boundaries can be handled without a global regridding, and in a computationally efficient way. In terms of computational cost, even a full overset grid regridding is significantly cheaper than a full regridding of an unstructured grid for the same domain, especially in three dimensions. Numerical studies are used to verify accuracy and convergence of our flow solver. As a computational example, we consider two-dimensional incompressible flow past a flexible filament with prescribed dynamics.

  12. Transonic cascade flow prediction using the Navier-Stokes equations

    NASA Technical Reports Server (NTRS)

    Arnone, A.; Stecco, S. S.

    1991-01-01

    This paper presents results which summarize the work carried out during the last three years to improve the efficiency and accuracy of numerical predictions in turbomachinery flow calculations. A new kind of nonperiodic c-type grid is presented and a Runge-Kutta scheme with accelerating strategies is used as a flow solver. The code capability is presented by testing four different blades at different exit Mach numbers in transonic regimes. Comparison with experiments shows the very good reliability of the numerical prediction. In particular, the loss coefficient seems to be correctly predicted by using the well-known Baldwin-Lomax turbulence model.

  13. Accurate, conformation-dependent predictions of solvent effects on protein ionization constants

    PubMed Central

    Barth, P.; Alber, T.; Harbury, P. B.

    2007-01-01

    Predicting how aqueous solvent modulates the conformational transitions and influences the pKa values that regulate the biological functions of biomolecules remains an unsolved challenge. To address this problem, we developed FDPB_MF, a rotamer repacking method that exhaustively samples side chain conformational space and rigorously calculates multibody protein–solvent interactions. FDPB_MF predicts the effects on pKa values of various solvent exposures, large ionic strength variations, strong energetic couplings, structural reorganizations and sequence mutations. The method achieves high accuracy, with root mean square deviations within 0.3 pH unit of the experimental values measured for turkey ovomucoid third domain, hen lysozyme, Bacillus circulans xylanase, and human and Escherichia coli thioredoxins. FDPB_MF provides a faithful, quantitative assessment of electrostatic interactions in biological macromolecules. PMID:17360348

  14. FastRNABindR: Fast and Accurate Prediction of Protein-RNA Interface Residues

    PubMed Central

    EL-Manzalawy, Yasser; Abbas, Mostafa; Malluhi, Qutaibah; Honavar, Vasant

    2016-01-01

    A wide range of biological processes, including regulation of gene expression, protein synthesis, and replication and assembly of many viruses are mediated by RNA-protein interactions. However, experimental determination of the structures of protein-RNA complexes is expensive and technically challenging. Hence, a number of computational tools have been developed for predicting protein-RNA interfaces. Some of the state-of-the-art protein-RNA interface predictors rely on position-specific scoring matrix (PSSM)-based encoding of the protein sequences. The computational efforts needed for generating PSSMs severely limits the practical utility of protein-RNA interface prediction servers. In this work, we experiment with two approaches, random sampling and sequence similarity reduction, for extracting a representative reference database of protein sequences from more than 50 million protein sequences in UniRef100. Our results suggest that random sampled databases produce better PSSM profiles (in terms of the number of hits used to generate the profile and the distance of the generated profile to the corresponding profile generated using the entire UniRef100 data as well as the accuracy of the machine learning classifier trained using these profiles). Based on our results, we developed FastRNABindR, an improved version of RNABindR for predicting protein-RNA interface residues using PSSM profiles generated using 1% of the UniRef100 sequences sampled uniformly at random. To the best of our knowledge, FastRNABindR is the only protein-RNA interface residue prediction online server that requires generation of PSSM profiles for query sequences and accepts hundreds of protein sequences per submission. Our approach for determining the optimal BLAST database for a protein-RNA interface residue classification task has the potential of substantially speeding up, and hence increasing the practical utility of, other amino acid sequence based predictors of protein-protein and protein

  15. FastRNABindR: Fast and Accurate Prediction of Protein-RNA Interface Residues.

    PubMed

    El-Manzalawy, Yasser; Abbas, Mostafa; Malluhi, Qutaibah; Honavar, Vasant

    2016-01-01

    A wide range of biological processes, including regulation of gene expression, protein synthesis, and replication and assembly of many viruses are mediated by RNA-protein interactions. However, experimental determination of the structures of protein-RNA complexes is expensive and technically challenging. Hence, a number of computational tools have been developed for predicting protein-RNA interfaces. Some of the state-of-the-art protein-RNA interface predictors rely on position-specific scoring matrix (PSSM)-based encoding of the protein sequences. The computational efforts needed for generating PSSMs severely limits the practical utility of protein-RNA interface prediction servers. In this work, we experiment with two approaches, random sampling and sequence similarity reduction, for extracting a representative reference database of protein sequences from more than 50 million protein sequences in UniRef100. Our results suggest that random sampled databases produce better PSSM profiles (in terms of the number of hits used to generate the profile and the distance of the generated profile to the corresponding profile generated using the entire UniRef100 data as well as the accuracy of the machine learning classifier trained using these profiles). Based on our results, we developed FastRNABindR, an improved version of RNABindR for predicting protein-RNA interface residues using PSSM profiles generated using 1% of the UniRef100 sequences sampled uniformly at random. To the best of our knowledge, FastRNABindR is the only protein-RNA interface residue prediction online server that requires generation of PSSM profiles for query sequences and accepts hundreds of protein sequences per submission. Our approach for determining the optimal BLAST database for a protein-RNA interface residue classification task has the potential of substantially speeding up, and hence increasing the practical utility of, other amino acid sequence based predictors of protein-protein and protein

  16. Robust and Accurate Modeling Approaches for Migraine Per-Patient Prediction from Ambulatory Data

    PubMed Central

    Pagán, Josué; Irene De Orbe, M.; Gago, Ana; Sobrado, Mónica; Risco-Martín, José L.; Vivancos Mora, J.; Moya, José M.; Ayala, José L.

    2015-01-01

    Migraine is one of the most wide-spread neurological disorders, and its medical treatment represents a high percentage of the costs of health systems. In some patients, characteristic symptoms that precede the headache appear. However, they are nonspecific, and their prediction horizon is unknown and pretty variable; hence, these symptoms are almost useless for prediction, and they are not useful to advance the intake of drugs to be effective and neutralize the pain. To solve this problem, this paper sets up a realistic monitoring scenario where hemodynamic variables from real patients are monitored in ambulatory conditions with a wireless body sensor network (WBSN). The acquired data are used to evaluate the predictive capabilities and robustness against noise and failures in sensors of several modeling approaches. The obtained results encourage the development of per-patient models based on state-space models (N4SID) that are capable of providing average forecast windows of 47 min and a low rate of false positives. PMID:26134103

  17. Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

    PubMed

    Asmadi, Aldi; Neumann, Marcus A; Kendrick, John; Girard, Pascale; Perrin, Marc-Antoine; Leusen, Frank J J

    2009-12-24

    In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crystal structures predicted for each molecule. The work presented here further validates this hybrid method by optimizing the crystal structures (experimental and submitted) of the first three CCDC blind tests held in 1999, 2001, and 2004. Except for the crystal structures of compound IX, all structures were reminimized and ranked according to their lattice energies. The hybrid method computes the lattice energy of a crystal structure as the sum of the DFT total energy and a van der Waals (dispersion) energy correction. Considering all four blind tests, the crystal structure with the lowest lattice energy corresponds to the experimentally observed structure for 12 out of 14 molecules. Moreover, good geometrical agreement is observed between the structures determined by the hybrid method and those measured experimentally. In comparison with the correct submissions made by the blind test participants, all hybrid optimized crystal structures (apart from compound II) have the smallest calculated root mean squared deviations from the experimentally observed structures. It is predicted that a new polymorph of compound V exists under pressure.

  18. Accurate structure prediction of peptide–MHC complexes for identifying highly immunogenic antigens

    SciTech Connect

    Park, Min-Sun; Park, Sung Yong; Miller, Keith R.; Collins, Edward J.; Lee, Ha Youn

    2013-11-01

    Designing an optimal HIV-1 vaccine faces the challenge of identifying antigens that induce a broad immune capacity. One factor to control the breadth of T cell responses is the surface morphology of a peptide–MHC complex. Here, we present an in silico protocol for predicting peptide–MHC structure. A robust signature of a conformational transition was identified during all-atom molecular dynamics, which results in a model with high accuracy. A large test set was used in constructing our protocol and we went another step further using a blind test with a wild-type peptide and two highly immunogenic mutants, which predicted substantial conformational changes in both mutants. The center residues at position five of the analogs were configured to be accessible to solvent, forming a prominent surface, while the residue of the wild-type peptide was to point laterally toward the side of the binding cleft. We then experimentally determined the structures of the blind test set, using high resolution of X-ray crystallography, which verified predicted conformational changes. Our observation strongly supports a positive association of the surface morphology of a peptide–MHC complex to its immunogenicity. Our study offers the prospect of enhancing immunogenicity of vaccines by identifying MHC binding immunogens.

  19. Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.

    PubMed

    Asmadi, Aldi; Neumann, Marcus A; Kendrick, John; Girard, Pascale; Perrin, Marc-Antoine; Leusen, Frank J J

    2009-12-24

    In the 2007 blind test of crystal structure prediction hosted by the Cambridge Crystallographic Data Centre (CCDC), a hybrid DFT/MM method correctly ranked each of the four experimental structures as having the lowest lattice energy of all the crystal structures predicted for each molecule. The work presented here further validates this hybrid method by optimizing the crystal structures (experimental and submitted) of the first three CCDC blind tests held in 1999, 2001, and 2004. Except for the crystal structures of compound IX, all structures were reminimized and ranked according to their lattice energies. The hybrid method computes the lattice energy of a crystal structure as the sum of the DFT total energy and a van der Waals (dispersion) energy correction. Considering all four blind tests, the crystal structure with the lowest lattice energy corresponds to the experimentally observed structure for 12 out of 14 molecules. Moreover, good geometrical agreement is observed between the structures determined by the hybrid method and those measured experimentally. In comparison with the correct submissions made by the blind test participants, all hybrid optimized crystal structures (apart from compound II) have the smallest calculated root mean squared deviations from the experimentally observed structures. It is predicted that a new polymorph of compound V exists under pressure. PMID:19950907

  20. HAAD: A quick algorithm for accurate prediction of hydrogen atoms in protein structures.

    PubMed

    Li, Yunqi; Roy, Ambrish; Zhang, Yang

    2009-08-20

    Hydrogen constitutes nearly half of all atoms in proteins and their positions are essential for analyzing hydrogen-bonding interactions and refining atomic-level structures. However, most protein structures determined by experiments or computer prediction lack hydrogen coordinates. We present a new algorithm, HAAD, to predict the positions of hydrogen atoms based on the positions of heavy atoms. The algorithm is built on the basic rules of orbital hybridization followed by the optimization of steric repulsion and electrostatic interactions. We tested the algorithm using three independent data sets: ultra-high-resolution X-ray structures, structures determined by neutron diffraction, and NOE proton-proton distances. Compared with the widely used programs CHARMM and REDUCE, HAAD has a significantly higher accuracy, with the average RMSD of the predicted hydrogen atoms to the X-ray and neutron diffraction structures decreased by 26% and 11%, respectively. Furthermore, hydrogen atoms placed by HAAD have more matches with the NOE restraints and fewer clashes with heavy atoms. The average CPU cost by HAAD is 18 and 8 times lower than that of CHARMM and REDUCE, respectively. The significant advantage of HAAD in both the accuracy and the speed of the hydrogen additions should make HAAD a useful tool for the detailed study of protein structure and function. Both an executable and the source code of HAAD are freely available at http://zhang.bioinformatics.ku.edu/HAAD.

  1. Accurate single-sequence prediction of solvent accessible surface area using local and global features.

    PubMed

    Faraggi, Eshel; Zhou, Yaoqi; Kloczkowski, Andrzej

    2014-11-01

    We present a new approach for predicting the Accessible Surface Area (ASA) using a General Neural Network (GENN). The novelty of the new approach lies in not using residue mutation profiles generated by multiple sequence alignments as descriptive inputs. Instead we use solely sequential window information and global features such as single-residue and two-residue compositions of the chain. The resulting predictor is both highly more efficient than sequence alignment-based predictors and of comparable accuracy to them. Introduction of the global inputs significantly helps achieve this comparable accuracy. The predictor, termed ASAquick, is tested on predicting the ASA of globular proteins and found to perform similarly well for so-called easy and hard cases indicating generalizability and possible usability for de-novo protein structure prediction. The source code and a Linux executables for GENN and ASAquick are available from Research and Information Systems at http://mamiris.com, from the SPARKS Lab at http://sparks-lab.org, and from the Battelle Center for Mathematical Medicine at http://mathmed.org. PMID:25204636

  2. Accurate prediction of interfacial residues in two-domain proteins using evolutionary information: implications for three-dimensional modeling.

    PubMed

    Bhaskara, Ramachandra M; Padhi, Amrita; Srinivasan, Narayanaswamy

    2014-07-01

    With the preponderance of multidomain proteins in eukaryotic genomes, it is essential to recognize the constituent domains and their functions. Often function involves communications across the domain interfaces, and the knowledge of the interacting sites is essential to our understanding of the structure-function relationship. Using evolutionary information extracted from homologous domains in at least two diverse domain architectures (single and multidomain), we predict the interface residues corresponding to domains from the two-domain proteins. We also use information from the three-dimensional structures of individual domains of two-domain proteins to train naïve Bayes classifier model to predict the interfacial residues. Our predictions are highly accurate (∼85%) and specific (∼95%) to the domain-domain interfaces. This method is specific to multidomain proteins which contain domains in at least more than one protein architectural context. Using predicted residues to constrain domain-domain interaction, rigid-body docking was able to provide us with accurate full-length protein structures with correct orientation of domains. We believe that these results can be of considerable interest toward rational protein and interaction design, apart from providing us with valuable information on the nature of interactions.

  3. The application of intraoperative transit time flow measurement to accurately assess anastomotic quality in sequential vein grafting

    PubMed Central

    Yu, Yang; Zhang, Fan; Gao, Ming-Xin; Li, Hai-Tao; Li, Jing-Xing; Song, Wei; Huang, Xin-Sheng; Gu, Cheng-Xiong

    2013-01-01

    OBJECTIVES Intraoperative transit time flow measurement (TTFM) is widely used to assess anastomotic quality in coronary artery bypass grafting (CABG). However, in sequential vein grafting, the flow characteristics collected by the conventional TTFM method are usually associated with total graft flow and might not accurately indicate the quality of every distal anastomosis in a sequential graft. The purpose of our study was to examine a new TTFM method that could assess the quality of each distal anastomosis in a sequential graft more reliably than the conventional TTFM approach. METHODS Two TTFM methods were tested in 84 patients who underwent sequential saphenous off-pump CABG in Beijing An Zhen Hospital between April and August 2012. In the conventional TTFM method, normal blood flow in the sequential graft was maintained during the measurement, and the flow probe was placed a few centimetres above the anastomosis to be evaluated. In the new method, blood flow in the sequential graft was temporarily reduced during the measurement by placing an atraumatic bulldog clamp at the graft a few centimetres distal to the anastomosis to be evaluated, while the position of the flow probe remained the same as in the conventional method. This new TTFM method was named the flow reduction TTFM. Graft flow parameters measured by both methods were compared. RESULTS Compared with the conventional TTFM, the flow reduction TTFM resulted in significantly lower mean graft blood flow (P < 0.05); in contrast, yielded significantly higher pulsatility index (P < 0.05). Diastolic filling was not significantly different between the two methods and was >50% in both cases. Interestingly, the flow reduction TTFM identified two defective middle distal anastomoses that the conventional TTFM failed to detect. Graft flows near the defective distal anastomoses were improved substantially after revision. CONCLUSIONS In this study, we found that temporary reduction of graft flow during TTFM seemed to

  4. The Space-Time Conservative Schemes for Large-Scale, Time-Accurate Flow Simulations with Tetrahedral Meshes

    NASA Technical Reports Server (NTRS)

    Venkatachari, Balaji Shankar; Streett, Craig L.; Chang, Chau-Lyan; Friedlander, David J.; Wang, Xiao-Yen; Chang, Sin-Chung

    2016-01-01

    Despite decades of development of unstructured mesh methods, high-fidelity time-accurate simulations are still predominantly carried out on structured, or unstructured hexahedral meshes by using high-order finite-difference, weighted essentially non-oscillatory (WENO), or hybrid schemes formed by their combinations. In this work, the space-time conservation element solution element (CESE) method is used to simulate several flow problems including supersonic jet/shock interaction and its impact on launch vehicle acoustics, and direct numerical simulations of turbulent flows using tetrahedral meshes. This paper provides a status report for the continuing development of the space-time conservation element solution element (CESE) numerical and software framework under the Revolutionary Computational Aerosciences (RCA) project. Solution accuracy and large-scale parallel performance of the numerical framework is assessed with the goal of providing a viable paradigm for future high-fidelity flow physics simulations.

  5. Comparative motif discovery combined with comparative transcriptomics yields accurate targetome and enhancer predictions.

    PubMed

    Naval-Sánchez, Marina; Potier, Delphine; Haagen, Lotte; Sánchez, Máximo; Munck, Sebastian; Van de Sande, Bram; Casares, Fernando; Christiaens, Valerie; Aerts, Stein

    2013-01-01

    The identification of transcription factor binding sites, enhancers, and transcriptional target genes often relies on the integration of gene expression profiling and computational cis-regulatory sequence analysis. Methods for the prediction of cis-regulatory elements can take advantage of comparative genomics to increase signal-to-noise levels. However, gene expression data are usually derived from only one species. Here we investigate tissue-specific cross-species gene expression profiling by high-throughput sequencing, combined with cross-species motif discovery. First, we compared different methods for expression level quantification and cross-species integration using Tag-seq data. Using the optimal pipeline, we derived a set of genes with conserved expression during retinal determination across Drosophila melanogaster, Drosophila yakuba, and Drosophila virilis. These genes are enriched for binding sites of eye-related transcription factors including the zinc-finger Glass, a master regulator of photoreceptor differentiation. Validation of predicted Glass targets using RNA-seq in homozygous glass mutants confirms that the majority of our predictions are expressed downstream from Glass. Finally, we tested nine candidate enhancers by in vivo reporter assays and found eight of them to drive GFP in the eye disc, of which seven colocalize with the Glass protein, namely, scrt, chp, dpr10, CG6329, retn, Lim3, and dmrt99B. In conclusion, we show for the first time the combined use of cross-species expression profiling with cross-species motif discovery as a method to define a core developmental program, and we augment the candidate Glass targetome from a single known target gene, lozenge, to at least 62 conserved transcriptional targets. PMID:23070853

  6. Accurate and Rigorous Prediction of the Changes in Protein Free Energies in a Large-Scale Mutation Scan.

    PubMed

    Gapsys, Vytautas; Michielssens, Servaas; Seeliger, Daniel; de Groot, Bert L

    2016-06-20

    The prediction of mutation-induced free-energy changes in protein thermostability or protein-protein binding is of particular interest in the fields of protein design, biotechnology, and bioengineering. Herein, we achieve remarkable accuracy in a scan of 762 mutations estimating changes in protein thermostability based on the first principles of statistical mechanics. The remaining error in the free-energy estimates appears to be due to three sources in approximately equal parts, namely sampling, force-field inaccuracies, and experimental uncertainty. We propose a consensus force-field approach, which, together with an increased sampling time, leads to a free-energy prediction accuracy that matches those reached in experiments. This versatile approach enables accurate free-energy estimates for diverse proteins, including the prediction of changes in the melting temperature of the membrane protein neurotensin receptor 1. PMID:27122231

  7. Accurate prediction of cellular co-translational folding indicates proteins can switch from post- to co-translational folding

    NASA Astrophysics Data System (ADS)

    Nissley, Daniel A.; Sharma, Ajeet K.; Ahmed, Nabeel; Friedrich, Ulrike A.; Kramer, Günter; Bukau, Bernd; O'Brien, Edward P.

    2016-02-01

    The rates at which domains fold and codons are translated are important factors in determining whether a nascent protein will co-translationally fold and function or misfold and malfunction. Here we develop a chemical kinetic model that calculates a protein domain's co-translational folding curve during synthesis using only the domain's bulk folding and unfolding rates and codon translation rates. We show that this model accurately predicts the course of co-translational folding measured in vivo for four different protein molecules. We then make predictions for a number of different proteins in yeast and find that synonymous codon substitutions, which change translation-elongation rates, can switch some protein domains from folding post-translationally to folding co-translationally--a result consistent with previous experimental studies. Our approach explains essential features of co-translational folding curves and predicts how varying the translation rate at different codon positions along a transcript's coding sequence affects this self-assembly process.

  8. A second-order accurate immersed boundary-lattice Boltzmann method for particle-laden flows

    NASA Astrophysics Data System (ADS)

    Zhou, Qiang; Fan, Liang-Shih

    2014-07-01

    A new immersed boundary-lattice Boltzmann method (IB-LBM) is presented for fully resolved simulations of incompressible viscous flows laden with rigid particles. The immersed boundary method (IBM) recently developed by Breugem (2012) [19] is adopted in the present method, development including the retraction technique, the multi-direct forcing method and the direct account of the inertia of the fluid contained within the particles. The present IB-LBM is, however, formulated with further improvement with the implementation of the high-order Runge-Kutta schemes in the coupled fluid-particle interaction. The major challenge to implement high-order Runge-Kutta schemes in the LBM is that the flow information such as density and velocity cannot be directly obtained at a fractional time step from the LBM since the LBM only provides the flow information at an integer time step. This challenge can be, however, overcome as given in the present IB-LBM by extrapolating the flow field around particles from the known flow field at the previous integer time step. The newly calculated fluid-particle interactions from the previous fractional time steps of the current integer time step are also accounted for in the extrapolation. The IB-LBM with high-order Runge-Kutta schemes developed in this study is validated by several benchmark applications. It is demonstrated, for the first time, that the IB-LBM has the capacity to resolve the translational and rotational motion of particles with the second-order accuracy. The optimal retraction distances for spheres and tubes that help the method achieve the second-order accuracy are found to be around 0.30 and -0.47 times of the lattice spacing, respectively. Simulations of the Stokes flow through a simple cubic lattice of rotational spheres indicate that the lift force produced by the Magnus effect can be very significant in view of the magnitude of the drag force when the practical rotating speed of the spheres is encountered. This finding

  9. Predicting Transition from Laminar to Turbulent Flow over a Surface

    NASA Technical Reports Server (NTRS)

    Rajnarayan, Dev (Inventor); Sturdza, Peter (Inventor)

    2013-01-01

    A prediction of whether a point on a computer-generated surface is adjacent to laminar or turbulent flow is made using a transition prediction technique. A plurality of boundary-layer properties at the point are obtained from a steady-state solution of a fluid flow in a region adjacent to the point. A plurality of instability modes are obtained, each defined by one or more mode parameters. A vector of regressor weights is obtained for the known instability growth rates in a training dataset. For each instability mode in the plurality of instability modes, a covariance vector is determined, which is the covariance of a predicted local growth rate with the known instability growth rates. Each covariance vector is used with the vector of regressor weights to determine a predicted local growth rate at the point. Based on the predicted local growth rates, an n-factor envelope at the point is determined.

  10. Recommendations for accurate numerical blood flow simulations of stented intracranial aneurysms.

    PubMed

    Janiga, Gábor; Berg, Philipp; Beuing, Oliver; Neugebauer, Mathias; Gasteiger, Rocco; Preim, Bernhard; Rose, Georg; Skalej, Martin; Thévenin, Dominique

    2013-06-01

    The number of scientific publications dealing with stented intracranial aneurysms is rapidly increasing. Powerful computational facilities are now available; an accurate computational modeling of hemodynamics in patient-specific configurations is, however, still being sought. Furthermore, there is still no general agreement on the quantities that should be computed and on the most adequate analysis for intervention support. In this article, the accurate representation of patient geometry is first discussed, involving successive improvements. Concerning the second step, the mesh required for the numerical simulation is especially challenging when deploying a stent with very fine wire structures. Third, the description of the fluid properties is a major challenge. Finally, a founded quantitative analysis of the simulation results is obviously needed to support interventional decisions. In the present work, an attempt has been made to review the most important steps for a high-quality computational fluid dynamics computation of virtually stented intracranial aneurysms. In consequence, this leads to concrete recommendations, whereby the obtained results are not discussed for their medical relevance but for the evaluation of their quality. This investigation might hopefully be helpful for further studies considering stent deployment in patient-specific geometries, in particular regarding the generation of the most appropriate computational model. PMID:23729530

  11. PSI: A Comprehensive and Integrative Approach for Accurate Plant Subcellular Localization Prediction

    PubMed Central

    Chen, Ming

    2013-01-01

    Predicting the subcellular localization of proteins conquers the major drawbacks of high-throughput localization experiments that are costly and time-consuming. However, current subcellular localization predictors are limited in scope and accuracy. In particular, most predictors perform well on certain locations or with certain data sets while poorly on others. Here, we present PSI, a novel high accuracy web server for plant subcellular localization prediction. PSI derives the wisdom of multiple specialized predictors via a joint-approach of group decision making strategy and machine learning methods to give an integrated best result. The overall accuracy obtained (up to 93.4%) was higher than best individual (CELLO) by ∼10.7%. The precision of each predicable subcellular location (more than 80%) far exceeds that of the individual predictors. It can also deal with multi-localization proteins. PSI is expected to be a powerful tool in protein location engineering as well as in plant sciences, while the strategy employed could be applied to other integrative problems. A user-friendly web server, PSI, has been developed for free access at http://bis.zju.edu.cn/psi/. PMID:24194827

  12. CRYSpred: accurate sequence-based protein crystallization propensity prediction using sequence-derived structural characteristics.

    PubMed

    Mizianty, Marcin J; Kurgan, Lukasz A

    2012-01-01

    Relatively low success rates of X-ray crystallography, which is the most popular method for solving proteins structures, motivate development of novel methods that support selection of tractable protein targets. This aspect is particularly important in the context of the current structural genomics efforts that allow for a certain degree of flexibility in the target selection. We propose CRYSpred, a novel in-silico crystallization propensity predictor that uses a set of 15 novel features which utilize a broad range of inputs including charge, hydrophobicity, and amino acid composition derived from the protein chain, and the solvent accessibility and disorder predicted from the protein sequence. Our method outperforms seven modern crystallization propensity predictors on three, independent from training dataset, benchmark test datasets. The strong predictive performance offered by the CRYSpred is attributed to the careful design of the features, utilization of the comprehensive set of inputs, and the usage of the Support Vector Machine classifier. The inputs utilized by CRYSpred are well-aligned with the existing rules-of-thumb that are used in the structural genomics studies. PMID:21919861

  13. CRYSpred: accurate sequence-based protein crystallization propensity prediction using sequence-derived structural characteristics.

    PubMed

    Mizianty, Marcin J; Kurgan, Lukasz A

    2012-01-01

    Relatively low success rates of X-ray crystallography, which is the most popular method for solving proteins structures, motivate development of novel methods that support selection of tractable protein targets. This aspect is particularly important in the context of the current structural genomics efforts that allow for a certain degree of flexibility in the target selection. We propose CRYSpred, a novel in-silico crystallization propensity predictor that uses a set of 15 novel features which utilize a broad range of inputs including charge, hydrophobicity, and amino acid composition derived from the protein chain, and the solvent accessibility and disorder predicted from the protein sequence. Our method outperforms seven modern crystallization propensity predictors on three, independent from training dataset, benchmark test datasets. The strong predictive performance offered by the CRYSpred is attributed to the careful design of the features, utilization of the comprehensive set of inputs, and the usage of the Support Vector Machine classifier. The inputs utilized by CRYSpred are well-aligned with the existing rules-of-thumb that are used in the structural genomics studies.

  14. Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons

    SciTech Connect

    Oyeyemi, Victor B.; Krisiloff, David B.; Keith, John A.; Libisch, Florian; Pavone, Michele; Carter, Emily A.

    2014-01-28

    Oxygenated hydrocarbons play important roles in combustion science as renewable fuels and additives, but many details about their combustion chemistry remain poorly understood. Although many methods exist for computing accurate electronic energies of molecules at equilibrium geometries, a consistent description of entire combustion reaction potential energy surfaces (PESs) requires multireference correlated wavefunction theories. Here we use bond dissociation energies (BDEs) as a foundational metric to benchmark methods based on multireference configuration interaction (MRCI) for several classes of oxygenated compounds (alcohols, aldehydes, carboxylic acids, and methyl esters). We compare results from multireference singles and doubles configuration interaction to those utilizing a posteriori and a priori size-extensivity corrections, benchmarked against experiment and coupled cluster theory. We demonstrate that size-extensivity corrections are necessary for chemically accurate BDE predictions even in relatively small molecules and furnish examples of unphysical BDE predictions resulting from using too-small orbital active spaces. We also outline the specific challenges in using MRCI methods for carbonyl-containing compounds. The resulting complete basis set extrapolated, size-extensivity-corrected MRCI scheme produces BDEs generally accurate to within 1 kcal/mol, laying the foundation for this scheme's use on larger molecules and for more complex regions of combustion PESs.

  15. Accurate predictions of dielectrophoretic force and torque on particles with strong mutual field, particle, and wall interactions

    NASA Astrophysics Data System (ADS)

    Liu, Qianlong; Reifsnider, Kenneth

    2012-11-01

    The basis of dielectrophoresis (DEP) is the prediction of the force and torque on particles. The classical approach to the prediction is based on the effective moment method, which, however, is an approximate approach, assumes infinitesimal particles. Therefore, it is well-known that for finite-sized particles, the DEP approximation is inaccurate as the mutual field, particle, wall interactions become strong, a situation presently attracting extensive research for practical significant applications. In the present talk, we provide accurate calculations of the force and torque on the particles from first principles, by directly resolving the local geometry and properties and accurately accounting for the mutual interactions for finite-sized particles with both dielectric polarization and conduction in a sinusoidally steady-state electric field. Since the approach has a significant advantage, compared to other numerical methods, to efficiently simulate many closely packed particles, it provides an important, unique, and accurate technique to investigate complex DEP phenomena, for example heterogeneous mixtures containing particle chains, nanoparticle assembly, biological cells, non-spherical effects, etc. This study was supported by the Department of Energy under funding for an EFRC (the HeteroFoaM Center), grant no. DE-SC0001061.

  16. Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons

    NASA Astrophysics Data System (ADS)

    Oyeyemi, Victor B.; Krisiloff, David B.; Keith, John A.; Libisch, Florian; Pavone, Michele; Carter, Emily A.

    2014-01-01

    Oxygenated hydrocarbons play important roles in combustion science as renewable fuels and additives, but many details about their combustion chemistry remain poorly understood. Although many methods exist for computing accurate electronic energies of molecules at equilibrium geometries, a consistent description of entire combustion reaction potential energy surfaces (PESs) requires multireference correlated wavefunction theories. Here we use bond dissociation energies (BDEs) as a foundational metric to benchmark methods based on multireference configuration interaction (MRCI) for several classes of oxygenated compounds (alcohols, aldehydes, carboxylic acids, and methyl esters). We compare results from multireference singles and doubles configuration interaction to those utilizing a posteriori and a priori size-extensivity corrections, benchmarked against experiment and coupled cluster theory. We demonstrate that size-extensivity corrections are necessary for chemically accurate BDE predictions even in relatively small molecules and furnish examples of unphysical BDE predictions resulting from using too-small orbital active spaces. We also outline the specific challenges in using MRCI methods for carbonyl-containing compounds. The resulting complete basis set extrapolated, size-extensivity-corrected MRCI scheme produces BDEs generally accurate to within 1 kcal/mol, laying the foundation for this scheme's use on larger molecules and for more complex regions of combustion PESs.

  17. The Compensatory Reserve For Early and Accurate Prediction Of Hemodynamic Compromise: A Review of the Underlying Physiology.

    PubMed

    Convertino, Victor A; Wirt, Michael D; Glenn, John F; Lein, Brian C

    2016-06-01

    Shock is deadly and unpredictable if it is not recognized and treated in early stages of hemorrhage. Unfortunately, measurements of standard vital signs that are displayed on current medical monitors fail to provide accurate or early indicators of shock because of physiological mechanisms that effectively compensate for blood loss. As a result of new insights provided by the latest research on the physiology of shock using human experimental models of controlled hemorrhage, it is now recognized that measurement of the body's reserve to compensate for reduced circulating blood volume is the single most important indicator for early and accurate assessment of shock. We have called this function the "compensatory reserve," which can be accurately assessed by real-time measurements of changes in the features of the arterial waveform. In this paper, the physiology underlying the development and evaluation of a new noninvasive technology that allows for real-time measurement of the compensatory reserve will be reviewed, with its clinical implications for earlier and more accurate prediction of shock. PMID:26950588

  18. Multigrid Acceleration of Time-Accurate DNS of Compressible Turbulent Flow

    NASA Technical Reports Server (NTRS)

    Broeze, Jan; Geurts, Bernard; Kuerten, Hans; Streng, Martin

    1996-01-01

    An efficient scheme for the direct numerical simulation of 3D transitional and developed turbulent flow is presented. Explicit and implicit time integration schemes for the compressible Navier-Stokes equations are compared. The nonlinear system resulting from the implicit time discretization is solved with an iterative method and accelerated by the application of a multigrid technique. Since we use central spatial discretizations and no artificial dissipation is added to the equations, the smoothing method is less effective than in the more traditional use of multigrid in steady-state calculations. Therefore, a special prolongation method is needed in order to obtain an effective multigrid method. This simulation scheme was studied in detail for compressible flow over a flat plate. In the laminar regime and in the first stages of turbulent flow the implicit method provides a speed-up of a factor 2 relative to the explicit method on a relatively coarse grid. At increased resolution this speed-up is enhanced correspondingly.

  19. An affordable and accurate conductivity probe for density measurements in stratified flows

    NASA Astrophysics Data System (ADS)

    Carminati, Marco; Luzzatto-Fegiz, Paolo

    2015-11-01

    In stratified flow experiments, conductivity (combined with temperature) is often used to measure density. The probes typically used can provide very fine spatial scales, but can be fragile, expensive to replace, and sensitive to environmental noise. A complementary instrument, comprising a low-cost conductivity probe, would prove valuable in a wide range of applications where resolving extremely small spatial scales is not needed. We propose using micro-USB cables as the actual conductivity sensors. By removing the metallic shield from a micro-B connector, 5 gold-plated microelectrodes are exposed and available for 4-wire measurements. These have a cell constant ~550m-1, an intrinsic thermal noise of at most 30pA/Hz1/2, as well as sub-millisecond time response, making them highly suitable for many stratified flow measurements. In addition, we present the design of a custom electronic board (Arduino-based and Matlab-controlled) for simultaneous acquisition from 4 sensors, with resolution (in conductivity, and resulting density) exceeding the performance of typical existing probes. We illustrate the use of our conductivity-measuring system through stratified flow experiments, and describe plans to release simple instructions to construct our complete system for around 200.

  20. A novel method to predict visual field progression more accurately, using intraocular pressure measurements in glaucoma patients

    PubMed Central

    Asaoka, Ryo; Fujino, Yuri; Murata, Hiroshi; Miki, Atsuya; Tanito, Masaki; Mizoue, Shiro; Mori, Kazuhiko; Suzuki, Katsuyoshi; Yamashita, Takehiro; Kashiwagi, Kenji; Shoji, Nobuyuki

    2016-01-01

    Visual field (VF) data were retrospectively obtained from 491 eyes in 317 patients with open angle glaucoma who had undergone ten VF tests (Humphrey Field Analyzer, 24-2, SITA standard). First, mean of total deviation values (mTD) in the tenth VF was predicted using standard linear regression of the first five VFs (VF1-5) through to using all nine preceding VFs (VF1-9). Then an ‘intraocular pressure (IOP)-integrated VF trend analysis’ was carried out by simply using time multiplied by IOP as the independent term in the linear regression model. Prediction errors (absolute prediction error or root mean squared error: RMSE) for predicting mTD and also point wise TD values of the tenth VF were obtained from both approaches. The mTD absolute prediction errors associated with the IOP-integrated VF trend analysis were significantly smaller than those from the standard trend analysis when VF1-6 through to VF1-8 were used (p < 0.05). The point wise RMSEs from the IOP-integrated trend analysis were significantly smaller than those from the standard trend analysis when VF1-5 through to VF1-9 were used (p < 0.05). This was especially the case when IOP was measured more frequently. Thus a significantly more accurate prediction of VF progression is possible using a simple trend analysis that incorporates IOP measurements. PMID:27562553

  1. A novel method to predict visual field progression more accurately, using intraocular pressure measurements in glaucoma patients.

    PubMed

    2016-01-01

    Visual field (VF) data were retrospectively obtained from 491 eyes in 317 patients with open angle glaucoma who had undergone ten VF tests (Humphrey Field Analyzer, 24-2, SITA standard). First, mean of total deviation values (mTD) in the tenth VF was predicted using standard linear regression of the first five VFs (VF1-5) through to using all nine preceding VFs (VF1-9). Then an 'intraocular pressure (IOP)-integrated VF trend analysis' was carried out by simply using time multiplied by IOP as the independent term in the linear regression model. Prediction errors (absolute prediction error or root mean squared error: RMSE) for predicting mTD and also point wise TD values of the tenth VF were obtained from both approaches. The mTD absolute prediction errors associated with the IOP-integrated VF trend analysis were significantly smaller than those from the standard trend analysis when VF1-6 through to VF1-8 were used (p < 0.05). The point wise RMSEs from the IOP-integrated trend analysis were significantly smaller than those from the standard trend analysis when VF1-5 through to VF1-9 were used (p < 0.05). This was especially the case when IOP was measured more frequently. Thus a significantly more accurate prediction of VF progression is possible using a simple trend analysis that incorporates IOP measurements. PMID:27562553

  2. Combining multiple regression and principal component analysis for accurate predictions for column ozone in Peninsular Malaysia

    NASA Astrophysics Data System (ADS)

    Rajab, Jasim M.; MatJafri, M. Z.; Lim, H. S.

    2013-06-01

    This study encompasses columnar ozone modelling in the peninsular Malaysia. Data of eight atmospheric parameters [air surface temperature (AST), carbon monoxide (CO), methane (CH4), water vapour (H2Ovapour), skin surface temperature (SSKT), atmosphere temperature (AT), relative humidity (RH), and mean surface pressure (MSP)] data set, retrieved from NASA's Atmospheric Infrared Sounder (AIRS), for the entire period (2003-2008) was employed to develop models to predict the value of columnar ozone (O3) in study area. The combined method, which is based on using both multiple regressions combined with principal component analysis (PCA) modelling, was used to predict columnar ozone. This combined approach was utilized to improve the prediction accuracy of columnar ozone. Separate analysis was carried out for north east monsoon (NEM) and south west monsoon (SWM) seasons. The O3 was negatively correlated with CH4, H2Ovapour, RH, and MSP, whereas it was positively correlated with CO, AST, SSKT, and AT during both the NEM and SWM season periods. Multiple regression analysis was used to fit the columnar ozone data using the atmospheric parameter's variables as predictors. A variable selection method based on high loading of varimax rotated principal components was used to acquire subsets of the predictor variables to be comprised in the linear regression model of the atmospheric parameter's variables. It was found that the increase in columnar O3 value is associated with an increase in the values of AST, SSKT, AT, and CO and with a drop in the levels of CH4, H2Ovapour, RH, and MSP. The result of fitting the best models for the columnar O3 value using eight of the independent variables gave about the same values of the R (≈0.93) and R2 (≈0.86) for both the NEM and SWM seasons. The common variables that appeared in both regression equations were SSKT, CH4 and RH, and the principal precursor of the columnar O3 value in both the NEM and SWM seasons was SSKT.

  3. Prognostic breast cancer signature identified from 3D culture model accurately predicts clinical outcome across independent datasets

    SciTech Connect

    Martin, Katherine J.; Patrick, Denis R.; Bissell, Mina J.; Fournier, Marcia V.

    2008-10-20

    One of the major tenets in breast cancer research is that early detection is vital for patient survival by increasing treatment options. To that end, we have previously used a novel unsupervised approach to identify a set of genes whose expression predicts prognosis of breast cancer patients. The predictive genes were selected in a well-defined three dimensional (3D) cell culture model of non-malignant human mammary epithelial cell morphogenesis as down-regulated during breast epithelial cell acinar formation and cell cycle arrest. Here we examine the ability of this gene signature (3D-signature) to predict prognosis in three independent breast cancer microarray datasets having 295, 286, and 118 samples, respectively. Our results show that the 3D-signature accurately predicts prognosis in three unrelated patient datasets. At 10 years, the probability of positive outcome was 52, 51, and 47 percent in the group with a poor-prognosis signature and 91, 75, and 71 percent in the group with a good-prognosis signature for the three datasets, respectively (Kaplan-Meier survival analysis, p<0.05). Hazard ratios for poor outcome were 5.5 (95% CI 3.0 to 12.2, p<0.0001), 2.4 (95% CI 1.6 to 3.6, p<0.0001) and 1.9 (95% CI 1.1 to 3.2, p = 0.016) and remained significant for the two larger datasets when corrected for estrogen receptor (ER) status. Hence the 3D-signature accurately predicts breast cancer outcome in both ER-positive and ER-negative tumors, though individual genes differed in their prognostic ability in the two subtypes. Genes that were prognostic in ER+ patients are AURKA, CEP55, RRM2, EPHA2, FGFBP1, and VRK1, while genes prognostic in ER patients include ACTB, FOXM1 and SERPINE2 (Kaplan-Meier p<0.05). Multivariable Cox regression analysis in the largest dataset showed that the 3D-signature was a strong independent factor in predicting breast cancer outcome. The 3D-signature accurately predicts breast cancer outcome across multiple datasets and holds prognostic

  4. A Time-Accurate Upwind Unstructured Finite Volume Method for Compressible Flow with Cure of Pathological Behaviors

    NASA Technical Reports Server (NTRS)

    Loh, Ching Y.; Jorgenson, Philip C. E.

    2007-01-01

    A time-accurate, upwind, finite volume method for computing compressible flows on unstructured grids is presented. The method is second order accurate in space and time and yields high resolution in the presence of discontinuities. For efficiency, the Roe approximate Riemann solver with an entropy correction is employed. In the basic Euler/Navier-Stokes scheme, many concepts of high order upwind schemes are adopted: the surface flux integrals are carefully treated, a Cauchy-Kowalewski time-stepping scheme is used in the time-marching stage, and a multidimensional limiter is applied in the reconstruction stage. However even with these up-to-date improvements, the basic upwind scheme is still plagued by the so-called "pathological behaviors," e.g., the carbuncle phenomenon, the expansion shock, etc. A solution to these limitations is presented which uses a very simple dissipation model while still preserving second order accuracy. This scheme is referred to as the enhanced time-accurate upwind (ETAU) scheme in this paper. The unstructured grid capability renders flexibility for use in complex geometry; and the present ETAU Euler/Navier-Stokes scheme is capable of handling a broad spectrum of flow regimes from high supersonic to subsonic at very low Mach number, appropriate for both CFD (computational fluid dynamics) and CAA (computational aeroacoustics). Numerous examples are included to demonstrate the robustness of the methods.

  5. nuMap: a web platform for accurate prediction of nucleosome positioning.

    PubMed

    Alharbi, Bader A; Alshammari, Thamir H; Felton, Nathan L; Zhurkin, Victor B; Cui, Feng

    2014-10-01

    Nucleosome positioning is critical for gene expression and of major biological interest. The high cost of experimentally mapping nucleosomal arrangement signifies the need for computational approaches to predict nucleosome positions at high resolution. Here, we present a web-based application to fulfill this need by implementing two models, YR and W/S schemes, for the translational and rotational positioning of nucleosomes, respectively. Our methods are based on sequence-dependent anisotropic bending that dictates how DNA is wrapped around a histone octamer. This application allows users to specify a number of options such as schemes and parameters for threading calculation and provides multiple layout formats. The nuMap is implemented in Java/Perl/MySQL and is freely available for public use at http://numap.rit.edu. The user manual, implementation notes, description of the methodology and examples are available at the site. PMID:25220945

  6. A Foundation for the Accurate Prediction of the Soft Error Vulnerability of Scientific Applications

    SciTech Connect

    Bronevetsky, G; de Supinski, B; Schulz, M

    2009-02-13

    Understanding the soft error vulnerability of supercomputer applications is critical as these systems are using ever larger numbers of devices that have decreasing feature sizes and, thus, increasing frequency of soft errors. As many large scale parallel scientific applications use BLAS and LAPACK linear algebra routines, the soft error vulnerability of these methods constitutes a large fraction of the applications overall vulnerability. This paper analyzes the vulnerability of these routines to soft errors by characterizing how their outputs are affected by injected errors and by evaluating several techniques for predicting how errors propagate from the input to the output of each routine. The resulting error profiles can be used to understand the fault vulnerability of full applications that use these routines.

  7. Predicting Transition from Laminar to Turbulent Flow over a Surface

    NASA Technical Reports Server (NTRS)

    Rajnarayan, Dev (Inventor); Sturdza, Peter (Inventor)

    2016-01-01

    A prediction of whether a point on a computer-generated surface is adjacent to laminar or turbulent flow is made using a transition prediction technique. A plurality of instability modes are obtained, each defined by one or more mode parameters. A vector of regressor weights is obtained for the known instability growth rates in a training dataset. For an instability mode in the plurality of instability modes, a covariance vector is determined. A predicted local instability growth rate at the point is determined using the covariance vector and the vector of regressor weights. Based on the predicted local instability growth rate, an n-factor envelope at the point is determined.

  8. Simplified versus geometrically accurate models of forefoot anatomy to predict plantar pressures: A finite element study.

    PubMed

    Telfer, Scott; Erdemir, Ahmet; Woodburn, James; Cavanagh, Peter R

    2016-01-25

    Integration of patient-specific biomechanical measurements into the design of therapeutic footwear has been shown to improve clinical outcomes in patients with diabetic foot disease. The addition of numerical simulations intended to optimise intervention design may help to build on these advances, however at present the time and labour required to generate and run personalised models of foot anatomy restrict their routine clinical utility. In this study we developed second-generation personalised simple finite element (FE) models of the forefoot with varying geometric fidelities. Plantar pressure predictions from barefoot, shod, and shod with insole simulations using simplified models were compared to those obtained from CT-based FE models incorporating more detailed representations of bone and tissue geometry. A simplified model including representations of metatarsals based on simple geometric shapes, embedded within a contoured soft tissue block with outer geometry acquired from a 3D surface scan was found to provide pressure predictions closest to the more complex model, with mean differences of 13.3kPa (SD 13.4), 12.52kPa (SD 11.9) and 9.6kPa (SD 9.3) for barefoot, shod, and insole conditions respectively. The simplified model design could be produced in <1h compared to >3h in the case of the more detailed model, and solved on average 24% faster. FE models of the forefoot based on simplified geometric representations of the metatarsal bones and soft tissue surface geometry from 3D surface scans may potentially provide a simulation approach with improved clinical utility, however further validity testing around a range of therapeutic footwear types is required.

  9. Four-protein signature accurately predicts lymph node metastasis and survival in oral squamous cell carcinoma.

    PubMed

    Zanaruddin, Sharifah Nurain Syed; Saleh, Amyza; Yang, Yi-Hsin; Hamid, Sharifah; Mustafa, Wan Mahadzir Wan; Khairul Bariah, A A N; Zain, Rosnah Binti; Lau, Shin Hin; Cheong, Sok Ching

    2013-03-01

    The presence of lymph node (LN) metastasis significantly affects the survival of patients with oral squamous cell carcinoma (OSCC). Successful detection and removal of positive LNs are crucial in the treatment of this disease. Current evaluation methods still have their limitations in detecting the presence of tumor cells in the LNs, where up to a third of clinically diagnosed metastasis-negative (N0) patients actually have metastasis-positive LNs in the neck. We developed a molecular signature in the primary tumor that could predict LN metastasis in OSCC. A total of 211 cores from 55 individuals were included in the study. Eleven proteins were evaluated using immunohistochemical analysis in a tissue microarray. Of the 11 biomarkers evaluated using receiver operating curve analysis, epidermal growth factor receptor (EGFR), v-erb-b2 erythroblastic leukemia viral oncogene homolog 2 (HER-2/neu), laminin, gamma 2 (LAMC2), and ras homolog family member C (RHOC) were found to be significantly associated with the presence of LN metastasis. Unsupervised hierarchical clustering-demonstrated expression patterns of these 4 proteins could be used to differentiate specimens that have positive LN metastasis from those that are negative for LN metastasis. Collectively, EGFR, HER-2/neu, LAMC2, and RHOC have a specificity of 87.5% and a sensitivity of 70%, with a prognostic accuracy of 83.4% for LN metastasis. We also demonstrated that the LN signature could independently predict disease-specific survival (P = .036). The 4-protein LN signature validated in an independent set of samples strongly suggests that it could reliably distinguish patients with LN metastasis from those who were metastasis-free and therefore could be a prognostic tool for the management of patients with OSCC.

  10. Four-protein signature accurately predicts lymph node metastasis and survival in oral squamous cell carcinoma.

    PubMed

    Zanaruddin, Sharifah Nurain Syed; Saleh, Amyza; Yang, Yi-Hsin; Hamid, Sharifah; Mustafa, Wan Mahadzir Wan; Khairul Bariah, A A N; Zain, Rosnah Binti; Lau, Shin Hin; Cheong, Sok Ching

    2013-03-01

    The presence of lymph node (LN) metastasis significantly affects the survival of patients with oral squamous cell carcinoma (OSCC). Successful detection and removal of positive LNs are crucial in the treatment of this disease. Current evaluation methods still have their limitations in detecting the presence of tumor cells in the LNs, where up to a third of clinically diagnosed metastasis-negative (N0) patients actually have metastasis-positive LNs in the neck. We developed a molecular signature in the primary tumor that could predict LN metastasis in OSCC. A total of 211 cores from 55 individuals were included in the study. Eleven proteins were evaluated using immunohistochemical analysis in a tissue microarray. Of the 11 biomarkers evaluated using receiver operating curve analysis, epidermal growth factor receptor (EGFR), v-erb-b2 erythroblastic leukemia viral oncogene homolog 2 (HER-2/neu), laminin, gamma 2 (LAMC2), and ras homolog family member C (RHOC) were found to be significantly associated with the presence of LN metastasis. Unsupervised hierarchical clustering-demonstrated expression patterns of these 4 proteins could be used to differentiate specimens that have positive LN metastasis from those that are negative for LN metastasis. Collectively, EGFR, HER-2/neu, LAMC2, and RHOC have a specificity of 87.5% and a sensitivity of 70%, with a prognostic accuracy of 83.4% for LN metastasis. We also demonstrated that the LN signature could independently predict disease-specific survival (P = .036). The 4-protein LN signature validated in an independent set of samples strongly suggests that it could reliably distinguish patients with LN metastasis from those who were metastasis-free and therefore could be a prognostic tool for the management of patients with OSCC. PMID:23026198

  11. Nonempirically Tuned Range-Separated DFT Accurately Predicts Both Fundamental and Excitation Gaps in DNA and RNA Nucleobases

    PubMed Central

    2012-01-01

    Using a nonempirically tuned range-separated DFT approach, we study both the quasiparticle properties (HOMO–LUMO fundamental gaps) and excitation energies of DNA and RNA nucleobases (adenine, thymine, cytosine, guanine, and uracil). Our calculations demonstrate that a physically motivated, first-principles tuned DFT approach accurately reproduces results from both experimental benchmarks and more computationally intensive techniques such as many-body GW theory. Furthermore, in the same set of nucleobases, we show that the nonempirical range-separated procedure also leads to significantly improved results for excitation energies compared to conventional DFT methods. The present results emphasize the importance of a nonempirically tuned range-separation approach for accurately predicting both fundamental and excitation gaps in DNA and RNA nucleobases. PMID:22904693

  12. Prediction of flow induced sound: Past, present, and future

    NASA Astrophysics Data System (ADS)

    Blake, William; Zawadzki, Irek

    2002-05-01

    The prediction of flow-induced vibration and sound has developed into a refined analysis technology. At its genesis the capability to provide engineering evaluations of flow-driven surfaces was crude and semi-empirical. The ability to provide acoustic estimations of fidelity depended on empiricism, similitude, and engineering experience. Very little was known of the physics of flow-structure interaction to permit otherwise. Currently, capabilities to make high-fidelity engineering predictions have benefitted from continual advances in three major areas. Our knowledge of the physics of flow sources has matured to understand acoustically-relevant flow structures and the interaction of flows with surfaces. Our ability to computationally model structural response and acoustic Green's functions has evolved because of parallel advances in structural acoustics. Computational fluid dynamics has developed into a refined tool for simulating flow over complex geometries. It is continuing to evolve as we learn how to model acoustically relevant subsonic flow structures with large eddy simulation and direct numerical simulation. Once principally a technology available only to military application, these tools are becoming more commonplace in industrial applications. This lecture will trace some of these developments, show some examples, and indicate promising areas of advancement.

  13. A second-order accurate immersed boundary-lattice Boltzmann method for particle-laden flows

    SciTech Connect

    Zhou, Qiang; Fan, Liang-Shih

    2014-07-01

    A new immersed boundary-lattice Boltzmann method (IB-LBM) is presented for fully resolved simulations of incompressible viscous flows laden with rigid particles. The immersed boundary method (IBM) recently developed by Breugem (2012) [19] is adopted in the present method, development including the retraction technique, the multi-direct forcing method and the direct account of the inertia of the fluid contained within the particles. The present IB-LBM is, however, formulated with further improvement with the implementation of the high-order Runge–Kutta schemes in the coupled fluid–particle interaction. The major challenge to implement high-order Runge–Kutta schemes in the LBM is that the flow information such as density and velocity cannot be directly obtained at a fractional time step from the LBM since the LBM only provides the flow information at an integer time step. This challenge can be, however, overcome as given in the present IB-LBM by extrapolating the flow field around particles from the known flow field at the previous integer time step. The newly calculated fluid–particle interactions from the previous fractional time steps of the current integer time step are also accounted for in the extrapolation. The IB-LBM with high-order Runge–Kutta schemes developed in this study is validated by several benchmark applications. It is demonstrated, for the first time, that the IB-LBM has the capacity to resolve the translational and rotational motion of particles with the second-order accuracy. The optimal retraction distances for spheres and tubes that help the method achieve the second-order accuracy are found to be around 0.30 and −0.47 times of the lattice spacing, respectively. Simulations of the Stokes flow through a simple cubic lattice of rotational spheres indicate that the lift force produced by the Magnus effect can be very significant in view of the magnitude of the drag force when the practical rotating speed of the spheres is encountered

  14. Lateral impact validation of a geometrically accurate full body finite element model for blunt injury prediction.

    PubMed

    Vavalle, Nicholas A; Moreno, Daniel P; Rhyne, Ashley C; Stitzel, Joel D; Gayzik, F Scott

    2013-03-01

    This study presents four validation cases of a mid-sized male (M50) full human body finite element model-two lateral sled tests at 6.7 m/s, one sled test at 8.9 m/s, and a lateral drop test. Model results were compared to transient force curves, peak force, chest compression, and number of fractures from the studies. For one of the 6.7 m/s impacts (flat wall impact), the peak thoracic, abdominal and pelvic loads were 8.7, 3.1 and 14.9 kN for the model and 5.2 ± 1.1 kN, 3.1 ± 1.1 kN, and 6.3 ± 2.3 kN for the tests. For the same test setup in the 8.9 m/s case, they were 12.6, 6, and 21.9 kN for the model and 9.1 ± 1.5 kN, 4.9 ± 1.1 kN, and 17.4 ± 6.8 kN for the experiments. The combined torso load and the pelvis load simulated in a second rigid wall impact at 6.7 m/s were 11.4 and 15.6 kN, respectively, compared to 8.5 ± 0.2 kN and 8.3 ± 1.8 kN experimentally. The peak thorax load in the drop test was 6.7 kN for the model, within the range in the cadavers, 5.8-7.4 kN. When analyzing rib fractures, the model predicted Abbreviated Injury Scale scores within the reported range in three of four cases. Objective comparison methods were used to quantitatively compare the model results to the literature studies. The results show a good match in the thorax and abdomen regions while the pelvis results over predicted the reaction loads from the literature studies. These results are an important milestone in the development and validation of this globally developed average male FEA model in lateral impact.

  15. The prediction of runoff flow directions on tilled fields

    NASA Astrophysics Data System (ADS)

    Takken, Ingrid; Govers, Gerard; Steegen, An; Nachtergaele, Jeroen; Guérif, Jérome

    2001-07-01

    On tilled fields runoff directions may be affected by tillage induced oriented roughness, causing runoff to flow along tillage lines instead of topographic direction. That this has an important effect on runoff and erosion patterns was already reported [Ludwig et al., Catena 25 (1995); Desmet and Govers, Catena 29 (1997); Souchère et al., J. Hydrol. 206 (1998); Takken et al., Catena 37 (1999)]. However, limited research has been carried out to develop models that can be used to predict whether flow will be in tillage or topographic direction. In this study a wide range of data was collected on runoff patterns observed in an agricultural catchment in the Belgian loess belt. The data show that for more than 75% of the mapped areas on hillslopes the flow was in direction of tillage. The data were analysed to develop two logistic regression models to predict runoff direction. The first model uses topographic slope, the angle between the tillage orientation and aspect direction and the degree of oriented roughness as input. In the second model, the effect of discharge on the flow direction is also considered using unit contributing area as a substitute variable. However, the application of the second model is complicated and error-prone. Furthermore, application of both models to a validation dataset showed only a minor increase in model performance when upslope area is included (95 vs. 93% of correct predictions). Therefore, it may be better to predict flow directions without taking discharge into account. The model without unit contributing area predicted very well the spatial variation of flow directions within a field surveyed by [Desmet and Govers, Catena 29 (1997)]. Including this logistic model in runoff and erosion models will result in much better predictions of runoff and erosion patterns than can be obtained by using the traditional approach of calculating a runoff pattern based on topography only.

  16. Accurate prediction of the refractive index of polymers using first principles and data modeling

    NASA Astrophysics Data System (ADS)

    Afzal, Mohammad Atif Faiz; Cheng, Chong; Hachmann, Johannes

    Organic polymers with a high refractive index (RI) have recently attracted considerable interest due to their potential application in optical and optoelectronic devices. The ability to tailor the molecular structure of polymers is the key to increasing the accessible RI values. Our work concerns the creation of predictive in silico models for the optical properties of organic polymers, the screening of large-scale candidate libraries, and the mining of the resulting data to extract the underlying design principles that govern their performance. This work was set up to guide our experimentalist partners and allow them to target the most promising candidates. Our model is based on the Lorentz-Lorenz equation and thus includes the polarizability and number density values for each candidate. For the former, we performed a detailed benchmark study of different density functionals, basis sets, and the extrapolation scheme towards the polymer limit. For the number density we devised an exceedingly efficient machine learning approach to correlate the polymer structure and the packing fraction in the bulk material. We validated the proposed RI model against the experimentally known RI values of 112 polymers. We could show that the proposed combination of physical and data modeling is both successful and highly economical to characterize a wide range of organic polymers, which is a prerequisite for virtual high-throughput screening.

  17. Accurate predictions of C-SO2R bond dissociation enthalpies using density functional theory methods.

    PubMed

    Yu, Hai-Zhu; Fu, Fang; Zhang, Liang; Fu, Yao; Dang, Zhi-Min; Shi, Jing

    2014-10-14

    The dissociation of the C-SO2R bond is frequently involved in organic and bio-organic reactions, and the C-SO2R bond dissociation enthalpies (BDEs) are potentially important for understanding the related mechanisms. The primary goal of the present study is to provide a reliable calculation method to predict the different C-SO2R bond dissociation enthalpies (BDEs). Comparing the accuracies of 13 different density functional theory (DFT) methods (such as B3LYP, TPSS, and M05 etc.), and different basis sets (such as 6-31G(d) and 6-311++G(2df,2p)), we found that M06-2X/6-31G(d) gives the best performance in reproducing the various C-S BDEs (and especially the C-SO2R BDEs). As an example for understanding the mechanisms with the aid of C-SO2R BDEs, some primary mechanistic studies were carried out on the chemoselective coupling (in the presence of a Cu-catalyst) or desulfinative coupling reactions (in the presence of a Pd-catalyst) between sulfinic acid salts and boryl/sulfinic acid salts.

  18. Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies

    NASA Astrophysics Data System (ADS)

    Balabin, Roman M.; Lomakina, Ekaterina I.

    2009-08-01

    Artificial neural network (ANN) approach has been applied to estimate the density functional theory (DFT) energy with large basis set using lower-level energy values and molecular descriptors. A total of 208 different molecules were used for the ANN training, cross validation, and testing by applying BLYP, B3LYP, and BMK density functionals. Hartree-Fock results were reported for comparison. Furthermore, constitutional molecular descriptor (CD) and quantum-chemical molecular descriptor (QD) were used for building the calibration model. The neural network structure optimization, leading to four to five hidden neurons, was also carried out. The usage of several low-level energy values was found to greatly reduce the prediction error. An expected error, mean absolute deviation, for ANN approximation to DFT energies was 0.6±0.2 kcal mol-1. In addition, the comparison of the different density functionals with the basis sets and the comparison of multiple linear regression results were also provided. The CDs were found to overcome limitation of the QD. Furthermore, the effective ANN model for DFT/6-311G(3df,3pd) and DFT/6-311G(2df,2pd) energy estimation was developed, and the benchmark results were provided.

  19. Line Shape Parameters for CO_2 Transitions: Accurate Predictions from Complex Robert-Bonamy Calculations

    NASA Astrophysics Data System (ADS)

    Lamouroux, Julien; Gamache, Robert R.

    2013-06-01

    A model for the prediction of the vibrational dependence of CO_2 half-widths and line shifts for several broadeners, based on a modification of the model proposed by Gamache and Hartmann, is presented. This model allows the half-widths and line shifts for a ro-vibrational transition to be expressed in terms of the number of vibrational quanta exchanged in the transition raised to a power p and a reference ro-vibrational transition. Complex Robert-Bonamy calculations were made for 24 bands for lower rotational quantum numbers J'' from 0 to 160 for N_2-, O_2-, air-, and self-collisions with CO_2. In the model a Quantum Coordinate is defined by (c_1 Δν_1 + c_2 Δν_2 + c_3 Δν_3)^p where a linear least-squares fit to the data by the model expression is made. The model allows the determination of the slope and intercept as a function of rotational transition, broadening gas, and temperature. From these fit data, the half-width, line shift, and the temperature dependence of the half-width can be estimated for any ro-vibrational transition, allowing spectroscopic CO_2 databases to have complete information for the line shape parameters. R. R. Gamache, J.-M. Hartmann, J. Quant. Spectrosc. Radiat. Transfer. {{83}} (2004), 119. R. R. Gamache, J. Lamouroux, J. Quant. Spectrosc. Radiat. Transfer. {{117}} (2013), 93.

  20. The development and verification of a highly accurate collision prediction model for automated noncoplanar plan delivery

    PubMed Central

    Yu, Victoria Y.; Tran, Angelia; Nguyen, Dan; Cao, Minsong; Ruan, Dan; Low, Daniel A.; Sheng, Ke

    2015-01-01

    attributed to phantom setup errors due to the slightly deformable and flexible phantom extremities. The estimated site-specific safety buffer distance with 0.001% probability of collision for (gantry-to-couch, gantry-to-phantom) was (1.23 cm, 3.35 cm), (1.01 cm, 3.99 cm), and (2.19 cm, 5.73 cm) for treatment to the head, lung, and prostate, respectively. Automated delivery to all three treatment sites was completed in 15 min and collision free using a digital Linac. Conclusions: An individualized collision prediction model for the purpose of noncoplanar beam delivery was developed and verified. With the model, the study has demonstrated the feasibility of predicting deliverable beams for an individual patient and then guiding fully automated noncoplanar treatment delivery. This work motivates development of clinical workflows and quality assurance procedures to allow more extensive use and automation of noncoplanar beam geometries. PMID:26520735

  1. The development and verification of a highly accurate collision prediction model for automated noncoplanar plan delivery

    SciTech Connect

    Yu, Victoria Y.; Tran, Angelia; Nguyen, Dan; Cao, Minsong; Ruan, Dan; Low, Daniel A.; Sheng, Ke

    2015-11-15

    attributed to phantom setup errors due to the slightly deformable and flexible phantom extremities. The estimated site-specific safety buffer distance with 0.001% probability of collision for (gantry-to-couch, gantry-to-phantom) was (1.23 cm, 3.35 cm), (1.01 cm, 3.99 cm), and (2.19 cm, 5.73 cm) for treatment to the head, lung, and prostate, respectively. Automated delivery to all three treatment sites was completed in 15 min and collision free using a digital Linac. Conclusions: An individualized collision prediction model for the purpose of noncoplanar beam delivery was developed and verified. With the model, the study has demonstrated the feasibility of predicting deliverable beams for an individual patient and then guiding fully automated noncoplanar treatment delivery. This work motivates development of clinical workflows and quality assurance procedures to allow more extensive use and automation of noncoplanar beam geometries.

  2. How Accurate Are the Anthropometry Equations in in Iranian Military Men in Predicting Body Composition?

    PubMed Central

    Shakibaee, Abolfazl; Faghihzadeh, Soghrat; Alishiri, Gholam Hossein; Ebrahimpour, Zeynab; Faradjzadeh, Shahram; Sobhani, Vahid; Asgari, Alireza

    2015-01-01

    Background: The body composition varies according to different life styles (i.e. intake calories and caloric expenditure). Therefore, it is wise to record military personnel’s body composition periodically and encourage those who abide to the regulations. Different methods have been introduced for body composition assessment: invasive and non-invasive. Amongst them, the Jackson and Pollock equation is most popular. Objectives: The recommended anthropometric prediction equations for assessing men’s body composition were compared with dual-energy X-ray absorptiometry (DEXA) gold standard to develop a modified equation to assess body composition and obesity quantitatively among Iranian military men. Patients and Methods: A total of 101 military men aged 23 - 52 years old with a mean age of 35.5 years were recruited and evaluated in the present study (average height, 173.9 cm and weight, 81.5 kg). The body-fat percentages of subjects were assessed both with anthropometric assessment and DEXA scan. The data obtained from these two methods were then compared using multiple regression analysis. Results: The mean and standard deviation of body fat percentage of the DEXA assessment was 21.2 ± 4.3 and body fat percentage obtained from three Jackson and Pollock 3-, 4- and 7-site equations were 21.1 ± 5.8, 22.2 ± 6.0 and 20.9 ± 5.7, respectively. There was a strong correlation between these three equations and DEXA (R² = 0.98). Conclusions: The mean percentage of body fat obtained from the three equations of Jackson and Pollock was very close to that of body fat obtained from DEXA; however, we suggest using a modified Jackson-Pollock 3-site equation for volunteer military men because the 3-site equation analysis method is simpler and faster than other methods. PMID:26715964

  3. Aeroacoustic Flow Phenomena Accurately Captured by New Computational Fluid Dynamics Method

    NASA Technical Reports Server (NTRS)

    Blech, Richard A.

    2002-01-01

    One of the challenges in the computational fluid dynamics area is the accurate calculation of aeroacoustic phenomena, especially in the presence of shock waves. One such phenomenon is "transonic resonance," where an unsteady shock wave at the throat of a convergent-divergent nozzle results in the emission of acoustic tones. The space-time Conservation-Element and Solution-Element (CE/SE) method developed at the NASA Glenn Research Center can faithfully capture the shock waves, their unsteady motion, and the generated acoustic tones. The CE/SE method is a revolutionary new approach to the numerical modeling of physical phenomena where features with steep gradients (e.g., shock waves, phase transition, etc.) must coexist with those having weaker variations. The CE/SE method does not require the complex interpolation procedures (that allow for the possibility of a shock between grid cells) used by many other methods to transfer information between grid cells. These interpolation procedures can add too much numerical dissipation to the solution process. Thus, while shocks are resolved, weaker waves, such as acoustic waves, are washed out.

  4. Accurate evaluation of viscoelasticity of radial artery wall during flow-mediated dilation in ultrasound measurement

    NASA Astrophysics Data System (ADS)

    Sakai, Yasumasa; Taki, Hirofumi; Kanai, Hiroshi

    2016-07-01

    In our previous study, the viscoelasticity of the radial artery wall was estimated to diagnose endothelial dysfunction using a high-frequency (22 MHz) ultrasound device. In the present study, we employed a commercial ultrasound device (7.5 MHz) and estimated the viscoelasticity using arterial pressure and diameter, both of which were measured at the same position. In a phantom experiment, the proposed method successfully estimated the elasticity and viscosity of the phantom with errors of 1.8 and 30.3%, respectively. In an in vivo measurement, the transient change in the viscoelasticity was measured for three healthy subjects during flow-mediated dilation (FMD). The proposed method revealed the softening of the arterial wall originating from the FMD reaction within 100 s after avascularization. These results indicate the high performance of the proposed method in evaluating vascular endothelial function just after avascularization, where the function is difficult to be estimated by a conventional FMD measurement.

  5. An Accurate Method for Prediction of Protein-Ligand Binding Site on Protein Surface Using SVM and Statistical Depth Function

    PubMed Central

    Wang, Kui; Gao, Jianzhao; Shen, Shiyi; Tuszynski, Jack A.; Ruan, Jishou

    2013-01-01

    Since proteins carry out their functions through interactions with other molecules, accurately identifying the protein-ligand binding site plays an important role in protein functional annotation and rational drug discovery. In the past two decades, a lot of algorithms were present to predict the protein-ligand binding site. In this paper, we introduce statistical depth function to define negative samples and propose an SVM-based method which integrates sequence and structural information to predict binding site. The results show that the present method performs better than the existent ones. The accuracy, sensitivity, and specificity on training set are 77.55%, 56.15%, and 87.96%, respectively; on the independent test set, the accuracy, sensitivity, and specificity are 80.36%, 53.53%, and 92.38%, respectively. PMID:24195070

  6. Deformation, Failure, and Fatigue Life of SiC/Ti-15-3 Laminates Accurately Predicted by MAC/GMC

    NASA Technical Reports Server (NTRS)

    Bednarcyk, Brett A.; Arnold, Steven M.

    2002-01-01

    NASA Glenn Research Center's Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC) (ref.1) has been extended to enable fully coupled macro-micro deformation, failure, and fatigue life predictions for advanced metal matrix, ceramic matrix, and polymer matrix composites. Because of the multiaxial nature of the code's underlying micromechanics model, GMC--which allows the incorporation of complex local inelastic constitutive models--MAC/GMC finds its most important application in metal matrix composites, like the SiC/Ti-15-3 composite examined here. Furthermore, since GMC predicts the microscale fields within each constituent of the composite material, submodels for local effects such as fiber breakage, interfacial debonding, and matrix fatigue damage can and have been built into MAC/GMC. The present application of MAC/GMC highlights the combination of these features, which has enabled the accurate modeling of the deformation, failure, and life of titanium matrix composites.

  7. Flood and Debris Flow Hazard Predictions in Steep, Burned Landscapes

    NASA Astrophysics Data System (ADS)

    Rengers, Francis; McGuire, Luke; Kean, Jason; Staley, Dennis

    2016-04-01

    Post-wildfire natural hazards such as flooding and debris flows threaten infrastructure and can even lead to loss of life. The risk from these natural hazards could be reduced if floods and debris flows could be predicted from modeling. Our ability to test predictive models is primarily constrained by a lack of observational data that can be used for comparison with model predictions. Following the 2009 Station Fire in the San Gabriel Mountains, CA, USA, we conducted a study with high-resolution topography and hydrologic measurements to test the effectiveness of two different hydrologic routing models to predict flood and debris flow timing. Our research focuses on comparing the performance of two hydrologic models with differing levels of complexity and efficiency using high-resolution, lidar-derived digital elevation models. The simpler model uses the kinematic wave approximation to route flows, while the more complex model uses the full shallow water equations. In both models precipitation is spatially uniform and infiltration is simulated using the Green-Ampt infiltration equation. Input data for the numerical models was constrained by time series data of soil moisture, and rainfall collected at field sites as well as high-resolution lidar-derived digital elevation models. We ran the numerical models and varied parameter values for the roughness coefficient and hydraulic conductivity. These parameter values were calibrated by minimizing the difference between the simulated and observed flow timing. Moreover, the two parameters were calibrated in two different watersheds, spanning two orders of magnitude in drainage area. The calibrated parameters were subsequently used to model a third watershed, and the results show a good match with observed timing of flow peaks for both models. Calibrated roughness coefficients are generally higher when using the kinematic wave approximation relative to the full shallow water equations, and decrease with increasing spatial

  8. Accurate quadrupole MS peak reconstruction in optimized gas-flow comprehensive two-dimensional gas chromatography.

    PubMed

    Tranchida, Peter Quinto; Purcaro, Giorgia; Sciarrone, Danilo; Dugo, Paola; Dugo, Giovanni; Mondello, Luigi

    2010-09-01

    In the present research, a split-flow comprehensive 2-D GC-quadrupole MS (qMS) method was developed using: a primary apolar 30 m×0.25 mm id×0.25 μm d(f) capillary linked, via a T-union, to a secondary polar 1.0 m×0.05 mm id×0.05 μm d(f) capillary and to a 0.10 m×0.05 mm id×0.05 μm d(f) uncoated column segment. The GC×GC-qMS instrument was equipped with two GC ovens and a loop-type modulator. The polar column was connected to the MS, whereas the uncoated column directed most of the first-dimension effluent to waste and enabled the generation of optimum gas velocities in both dimensions, namely circa 20 and 80 cm/s in the first and second dimensions, respectively. The rapid-scanning qMS was operated at a scan speed of 10,000 amu/s, a 25-Hz data acquisition frequency (scan time+interscan time: 40 ms), and with a normal GC mass range (m/z 40-360). Chromatography bands at the second-dimension outlet were never less than 360 ms wide (6σ), enabling the acquisition of at least 10 spectra/peak.

  9. A cross-race effect in metamemory: Predictions of face recognition are more accurate for members of our own race.

    PubMed

    Hourihan, Kathleen L; Benjamin, Aaron S; Liu, Xiping

    2012-09-01

    The Cross-Race Effect (CRE) in face recognition is the well-replicated finding that people are better at recognizing faces from their own race, relative to other races. The CRE reveals systematic limitations on eyewitness identification accuracy and suggests that some caution is warranted in evaluating cross-race identification. The CRE is a problem because jurors value eyewitness identification highly in verdict decisions. In the present paper, we explore how accurate people are in predicting their ability to recognize own-race and other-race faces. Caucasian and Asian participants viewed photographs of Caucasian and Asian faces, and made immediate judgments of learning during study. An old/new recognition test replicated the CRE: both groups displayed superior discriminability of own-race faces, relative to other-race faces. Importantly, relative metamnemonic accuracy was also greater for own-race faces, indicating that the accuracy of predictions about face recognition is influenced by race. This result indicates another source of concern when eliciting or evaluating eyewitness identification: people are less accurate in judging whether they will or will not recognize a face when that face is of a different race than they are. This new result suggests that a witness's claim of being likely to recognize a suspect from a lineup should be interpreted with caution when the suspect is of a different race than the witness.

  10. A Weibull statistics-based lignocellulose saccharification model and a built-in parameter accurately predict lignocellulose hydrolysis performance.

    PubMed

    Wang, Mingyu; Han, Lijuan; Liu, Shasha; Zhao, Xuebing; Yang, Jinghua; Loh, Soh Kheang; Sun, Xiaomin; Zhang, Chenxi; Fang, Xu

    2015-09-01

    Renewable energy from lignocellulosic biomass has been deemed an alternative to depleting fossil fuels. In order to improve this technology, we aim to develop robust mathematical models for the enzymatic lignocellulose degradation process. By analyzing 96 groups of previously published and newly obtained lignocellulose saccharification results and fitting them to Weibull distribution, we discovered Weibull statistics can accurately predict lignocellulose saccharification data, regardless of the type of substrates, enzymes and saccharification conditions. A mathematical model for enzymatic lignocellulose degradation was subsequently constructed based on Weibull statistics. Further analysis of the mathematical structure of the model and experimental saccharification data showed the significance of the two parameters in this model. In particular, the λ value, defined the characteristic time, represents the overall performance of the saccharification system. This suggestion was further supported by statistical analysis of experimental saccharification data and analysis of the glucose production levels when λ and n values change. In conclusion, the constructed Weibull statistics-based model can accurately predict lignocellulose hydrolysis behavior and we can use the λ parameter to assess the overall performance of enzymatic lignocellulose degradation. Advantages and potential applications of the model and the λ value in saccharification performance assessment were discussed.

  11. A Weibull statistics-based lignocellulose saccharification model and a built-in parameter accurately predict lignocellulose hydrolysis performance.

    PubMed

    Wang, Mingyu; Han, Lijuan; Liu, Shasha; Zhao, Xuebing; Yang, Jinghua; Loh, Soh Kheang; Sun, Xiaomin; Zhang, Chenxi; Fang, Xu

    2015-09-01

    Renewable energy from lignocellulosic biomass has been deemed an alternative to depleting fossil fuels. In order to improve this technology, we aim to develop robust mathematical models for the enzymatic lignocellulose degradation process. By analyzing 96 groups of previously published and newly obtained lignocellulose saccharification results and fitting them to Weibull distribution, we discovered Weibull statistics can accurately predict lignocellulose saccharification data, regardless of the type of substrates, enzymes and saccharification conditions. A mathematical model for enzymatic lignocellulose degradation was subsequently constructed based on Weibull statistics. Further analysis of the mathematical structure of the model and experimental saccharification data showed the significance of the two parameters in this model. In particular, the λ value, defined the characteristic time, represents the overall performance of the saccharification system. This suggestion was further supported by statistical analysis of experimental saccharification data and analysis of the glucose production levels when λ and n values change. In conclusion, the constructed Weibull statistics-based model can accurately predict lignocellulose hydrolysis behavior and we can use the λ parameter to assess the overall performance of enzymatic lignocellulose degradation. Advantages and potential applications of the model and the λ value in saccharification performance assessment were discussed. PMID:26121186

  12. Why don't we learn to accurately forecast feelings? How misremembering our predictions blinds us to past forecasting errors.

    PubMed

    Meyvis, Tom; Ratner, Rebecca K; Levav, Jonathan

    2010-11-01

    Why do affective forecasting errors persist in the face of repeated disconfirming evidence? Five studies demonstrate that people misremember their forecasts as consistent with their experience and thus fail to perceive the extent of their forecasting error. As a result, people do not learn from past forecasting errors and fail to adjust subsequent forecasts. In the context of a Super Bowl loss (Study 1), a presidential election (Studies 2 and 3), an important purchase (Study 4), and the consumption of candies (Study 5), individuals mispredicted their affective reactions to these experiences and subsequently misremembered their predictions as more accurate than they actually had been. The findings indicate that this recall error results from people's tendency to anchor on their current affective state when trying to recall their affective forecasts. Further, those who showed larger recall errors were less likely to learn to adjust their subsequent forecasts and reminding people of their actual forecasts enhanced learning. These results suggest that a failure to accurately recall one's past predictions contributes to the perpetuation of forecasting errors.

  13. Accurate calculation of Stokes drag for point-particle tracking in two-way coupled flows

    NASA Astrophysics Data System (ADS)

    Horwitz, J. A. K.; Mani, A.

    2016-08-01

    In this work, we propose and test a method for calculating Stokes drag applicable to particle-laden fluid flows where two-way momentum coupling is important. In the point-particle formulation, particle dynamics are coupled to fluid dynamics via a source term that appears in the respective momentum equations. When the particle Reynolds number is small and the particle diameter is smaller than the fluid scales, it is common to approximate the momentum coupling source term as the Stokes drag. The Stokes drag force depends on the difference between the undisturbed fluid velocity evaluated at the particle location, and the particle velocity. However, owing to two-way coupling, the fluid velocity is modified in the neighborhood of a particle, relative to its undisturbed value. This causes the computed Stokes drag force to be underestimated in two-way coupled point-particle simulations. We develop estimates for the drag force error as function of the particle size relative to the grid size. Because the disturbance field created by the particle contaminates the surrounding fluid, correctly calculating the drag force cannot be done solely by direct interpolation of the fluid velocity. Instead, we develop a correction method that calculates the undisturbed fluid velocity from the computed disturbed velocity field by adding an estimate of the velocity disturbance created by the particle. The correction scheme is tested for a particle settling in an otherwise quiescent fluid and is found to reduce the error in computed settling velocity by an order of magnitude compared with common interpolation schemes.

  14. Rapid, Precise, and Accurate Counts of Symbiodinium Cells Using the Guava Flow Cytometer, and a Comparison to Other Methods

    PubMed Central

    Caruso, Carlo; Burriesci, Matthew S.; Cella, Kristen; Pringle, John R.

    2015-01-01

    In studies of both the establishment and breakdown of cnidarian-dinoflagellate symbiosis, it is often necessary to determine the number of Symbiodinium cells relative to the quantity of host tissue. Ideally, the methods used should be rapid, precise, and accurate. In this study, we systematically evaluated methods for sample preparation and storage and the counting of algal cells using the hemocytometer, a custom image-analysis program for automated counting of the fluorescent algal cells, the Coulter Counter, or the Millipore Guava flow-cytometer. We found that although other methods may have value in particular applications, for most purposes, the Guava flow cytometer provided by far the best combination of precision, accuracy, and efficient use of investigator time (due to the instrument's automated sample handling), while also allowing counts of algal numbers over a wide range and in small volumes of tissue homogenate. We also found that either of two assays of total homogenate protein provided a precise and seemingly accurate basis for normalization of algal counts to the total amount of holobiont tissue. PMID:26291447

  15. Rapid, Precise, and Accurate Counts of Symbiodinium Cells Using the Guava Flow Cytometer, and a Comparison to Other Methods.

    PubMed

    Krediet, Cory J; DeNofrio, Jan C; Caruso, Carlo; Burriesci, Matthew S; Cella, Kristen; Pringle, John R

    2015-01-01

    In studies of both the establishment and breakdown of cnidarian-dinoflagellate symbiosis, it is often necessary to determine the number of Symbiodinium cells relative to the quantity of host tissue. Ideally, the methods used should be rapid, precise, and accurate. In this study, we systematically evaluated methods for sample preparation and storage and the counting of algal cells using the hemocytometer, a custom image-analysis program for automated counting of the fluorescent algal cells, the Coulter Counter, or the Millipore Guava flow-cytometer. We found that although other methods may have value in particular applications, for most purposes, the Guava flow cytometer provided by far the best combination of precision, accuracy, and efficient use of investigator time (due to the instrument's automated sample handling), while also allowing counts of algal numbers over a wide range and in small volumes of tissue homogenate. We also found that either of two assays of total homogenate protein provided a precise and seemingly accurate basis for normalization of algal counts to the total amount of holobiont tissue. PMID:26291447

  16. Ensemble stream flow predictions using the ECMWF forecasts

    NASA Astrophysics Data System (ADS)

    Kiczko, Adam; Romanowicz, Renata; Osuch, Marzena; Pappenberger, Florian; Karamuz, Emilia

    2015-04-01

    Floods and low flows in rivers are seasonal phenomena that can cause several problems to society. To anticipate high and low flow events, flow forecasts are crucial. They are of particular importance in mountainous catchments, where the lead time of forecasts is usually short. In order to prolong the forecast lead-time, numerical weather predictions (NWPs) are used as a hydrological model driving force. The forecasted flow is commonly given as one value, even though it is uncertain. There is an increasing interest in accounting for the uncertainty in flood early warning and decision support systems. When NWP are given in the form of ensembles, such as the ECMWF forecasts, the uncertainty of these forecasts can be accounted for. Apart from the forecast uncertainty the uncertainty related to the hydrological model used also plays an important role in the uncertainty of the final flow prediction. The aim of this study is the development of a stream flow prediction system for the Biała Tarnowska, a mountainous catchment in the south of Poland. We apply two different hydrological models. One is a conceptual HBV model for rainfall-flow predictions, applied within a Generalised Likelihood Uncertainty Estimation (GLUE) framework, the second is a data-based DBM model, adjusted for Polish conditions by adding the Soil Moisture Accounting (SMA) and snow-melt modules. Both models provide the uncertainty of the predictions, but the DBM approach is much more numerically efficient, therefore more suitable for the real-time forecasting.. The ECMWF forecasts require bias reduction in order to correspond to observations. Therefore we applied Quantile Mapping with and without seasonal adjustment for bias correction. Up to seven-days ahead forecast skills are compared using the Relative Operation Characteristic (ROC) graphs, for the flood warning and flood alarm flow value thresholds. The ECMWF forecasts are obtained from the project TIGGE (http

  17. Prediction of swirling reacting flow in ramjet combustors

    NASA Technical Reports Server (NTRS)

    Lilley, D. G.; Samples, J. W.; Rhode, D. L.

    1981-01-01

    Numerical computations have been undertaken for a basic two-dimensional axisymmetric flowfield which is similar to that found in conventional gas turbine and ramjet combustors. A swirling flow enters a larger chamber via a sudden or gradual expansion. The calculation method involves a staggered grid system for axial and radial velocities, a line relaxation procedure for efficient solution of the equations, a two-equation turbulence energy-turbulence dissipation rate turbulence model, a stairstep boundary representation of the expansion flow, and realistic accommodation of swirl effects. The results include recirculation zone characterization and predicted mean streamline patterns. Predictions with and without chemical reaction are obtained. An associated isothermal experimental flow study is providing a useful data base. Successful outcomes of the work can be incorporated into the more combustion- and hardware-oriented activities of industrial concerns.

  18. Predictive modeling of particle-laden turbulent flows. Final report

    SciTech Connect

    Shaffer, F.; Bolio, E.J.; Hrenya, C.M.

    1993-12-31

    Earlier work of Sinclair and Jackson which treats the laminar flow of gas-solid suspensions is extended to model dilute turbulent flow. The random particle motion, often exceeding the turbulent fluctuations in the gas, is obtained using a model based on kinetic theory of granular materials. A two-equation low Reynolds number turbulence model is, modified to account for the presence of the dilute particle phase. Comparisons of the model predictions with available experimental data for the mean and fluctuating velocity profiles for both phases indicate that the resulting theory captures many of the flow features observed in the pneumatic transport of large particles. The model predictions did not manifest an extreme sensitivity to the degree of inelasticity in the particle-particle collisions for the range of solid loading ratios investigated.

  19. Time-Accurate Unsteady Flow Simulations Supporting the SRM T+68-Second Pressure Spike Anomaly Investigation (STS-54B)

    NASA Technical Reports Server (NTRS)

    Dougherty, N. S.; Burnette, D. W.; Holt, J. B.; Matienzo, Jose

    1993-01-01

    Time-accurate unsteady flow simulations are being performed supporting the SRM T+68sec pressure 'spike' anomaly investigation. The anomaly occurred in the RH SRM during the STS-54 flight (STS-54B) but not in the LH SRM (STS-54A) causing a momentary thrust mismatch approaching the allowable limit at that time into the flight. Full-motor internal flow simulations using the USA-2D axisymmetric code are in progress for the nominal propellant burn-back geometry and flow conditions at T+68-sec--Pc = 630 psi, gamma = 1.1381, T(sub c) = 6200 R, perfect gas without aluminum particulate. In a cooperative effort with other investigation team members, CFD-derived pressure loading on the NBR and castable inhibitors was used iteratively to obtain nominal deformed geometry of each inhibitor, and the deformed (bent back) inhibitor geometry was entered into this model. Deformed geometry was computed using structural finite-element models. A solution for the unsteady flow has been obtained for the nominal flow conditions (existing prior to the occurrence of the anomaly) showing sustained standing pressure oscillations at nominally 14.5 Hz in the motor IL acoustic mode that flight and static test data confirm to be normally present at this time. Average mass flow discharged from the nozzle was confirmed to be the nominal expected (9550 lbm/sec). The local inlet boundary condition is being perturbed at the location of the presumed reconstructed anomaly as identified by interior ballistics performance specialist team members. A time variation in local mass flow is used to simulate sudden increase in burning area due to localized propellant grain cracks. The solution will proceed to develop a pressure rise (proportional to total mass flow rate change squared). The volume-filling time constant (equivalent to 0.5 Hz) comes into play in shaping the rise rate of the developing pressure 'spike' as it propagates at the speed of sound in both directions to the motor head end and nozzle. The

  20. Vortical Flow Prediction Using an Adaptive Unstructured Grid Method

    NASA Technical Reports Server (NTRS)

    Pirzadeh, Shahyar Z.

    2003-01-01

    A computational fluid dynamics (CFD) method has been employed to compute vortical flows around slender wing/body configurations. The emphasis of the paper is on the effectiveness of an adaptive grid procedure in "capturing" concentrated vortices generated at sharp edges or flow separation lines of lifting surfaces flying at high angles of attack. The method is based on a tetrahedral unstructured grid technology developed at the NASA Langley Research Center. Two steady-state, subsonic, inviscid and Navier-Stokes flow test cases are presented to demonstrate the applicability of the method for solving practical vortical flow problems. The first test case concerns vortex flow over a simple 65 delta wing with different values of leading-edge radius. Although the geometry is quite simple, it poses a challenging problem for computing vortices originating from blunt leading edges. The second case is that of a more complex fighter configuration. The superiority of the adapted solutions in capturing the vortex flow structure over the conventional unadapted results is demonstrated by comparisons with the wind-tunnel experimental data. The study shows that numerical prediction of vortical flows is highly sensitive to the local grid resolution and that the implementation of grid adaptation is essential when applying CFD methods to such complicated flow problems.

  1. Vortical Flow Prediction Using an Adaptive Unstructured Grid Method

    NASA Technical Reports Server (NTRS)

    Pirzadeh, Shahyar Z.

    2001-01-01

    A computational fluid dynamics (CFD) method has been employed to compute vortical flows around slender wing/body configurations. The emphasis of the paper is on the effectiveness of an adaptive grid procedure in "capturing" concentrated vortices generated at sharp edges or flow separation lines of lifting surfaces flying at high angles of attack. The method is based on a tetrahedral unstructured grid technology developed at the NASA Langley Research Center. Two steady-state, subsonic, inviscid and Navier-Stokes flow test cases are presented to demonstrate the applicability of the method for solving practical vortical flow problems. The first test case concerns vortex flow over a simple 65deg delta wing with different values of leading-edge bluntness, and the second case is that of a more complex fighter configuration. The superiority of the adapted solutions in capturing the vortex flow structure over the conventional unadapted results is demonstrated by comparisons with the windtunnel experimental data. The study shows that numerical prediction of vortical flows is highly sensitive to the local grid resolution and that the implementation of grid adaptation is essential when applying CFD methods to such complicated flow problems.

  2. A disaggregation theory for predicting concentration gradient distributions in heterogeneous flows

    NASA Astrophysics Data System (ADS)

    Le Borgne, Tanguy; Huck, Peter; Dentz, Marco; Villermaux, Emmanuel

    2016-04-01

    Many transport processes occurring in fluid flows depend on concentration gradients, including a wide range of chemical reactions, such as mixing-driven precipitation, and biological processes, such as chemotaxis. A general framework for predicting the distribution of concentration gradients in heterogeneous flow fields is proposed based on a disaggregation theory. The evolution of concentration fields under the combined action of heterogeneous advection and diffusion is quantified from the analysis of the development and aggregation of elementary lamellar structures, which naturally form under the stretching action of flow fields. Therefore spatial correlations in concentrations can be estimated based on the understanding of the lamellae aggregation process that determine the concentration levels at neighboring spatial locations. Using this principle we quantify the temporal evolution of the concentration gradient Probability Density Functions in heterogeneous Darcy fields for arbitrary Peclet numbers. This approach is shown to provide accurate predictions of concentration gradient distributions for a range of flow systems, including turbulent flows and low Reynolds number porous media flows, for confined and dispersing mixtures.

  3. Accurate Descriptions of Hot Flow Behaviors Across β Transus of Ti-6Al-4V Alloy by Intelligence Algorithm GA-SVR

    NASA Astrophysics Data System (ADS)

    Wang, Li-yong; Li, Le; Zhang, Zhi-hua

    2016-09-01

    Hot compression tests of Ti-6Al-4V alloy in a wide temperature range of 1023-1323 K and strain rate range of 0.01-10 s-1 were conducted by a servo-hydraulic and computer-controlled Gleeble-3500 machine. In order to accurately and effectively characterize the highly nonlinear flow behaviors, support vector regression (SVR) which is a machine learning method was combined with genetic algorithm (GA) for characterizing the flow behaviors, namely, the GA-SVR. The prominent character of GA-SVR is that it with identical training parameters will keep training accuracy and prediction accuracy at a stable level in different attempts for a certain dataset. The learning abilities, generalization abilities, and modeling efficiencies of the mathematical regression model, ANN, and GA-SVR for Ti-6Al-4V alloy were detailedly compared. Comparison results show that the learning ability of the GA-SVR is stronger than the mathematical regression model. The generalization abilities and modeling efficiencies of these models were shown as follows in ascending order: the mathematical regression model < ANN < GA-SVR. The stress-strain data outside experimental conditions were predicted by the well-trained GA-SVR, which improved simulation accuracy of the load-stroke curve and can further improve the related research fields where stress-strain data play important roles, such as speculating work hardening and dynamic recovery, characterizing dynamic recrystallization evolution, and improving processing maps.

  4. Accurate Descriptions of Hot Flow Behaviors Across β Transus of Ti-6Al-4V Alloy by Intelligence Algorithm GA-SVR

    NASA Astrophysics Data System (ADS)

    Wang, Li-yong; Li, Le; Zhang, Zhi-hua

    2016-07-01

    Hot compression tests of Ti-6Al-4V alloy in a wide temperature range of 1023-1323 K and strain rate range of 0.01-10 s-1 were conducted by a servo-hydraulic and computer-controlled Gleeble-3500 machine. In order to accurately and effectively characterize the highly nonlinear flow behaviors, support vector regression (SVR) which is a machine learning method was combined with genetic algorithm (GA) for characterizing the flow behaviors, namely, the GA-SVR. The prominent character of GA-SVR is that it with identical training parameters will keep training accuracy and prediction accuracy at a stable level in different attempts for a certain dataset. The learning abilities, generalization abilities, and modeling efficiencies of the mathematical regression model, ANN, and GA-SVR for Ti-6Al-4V alloy were detailedly compared. Comparison results show that the learning ability of the GA-SVR is stronger than the mathematical regression model. The generalization abilities and modeling efficiencies of these models were shown as follows in ascending order: the mathematical regression model < ANN < GA-SVR. The stress-strain data outside experimental conditions were predicted by the well-trained GA-SVR, which improved simulation accuracy of the load-stroke curve and can further improve the related research fields where stress-strain data play important roles, such as speculating work hardening and dynamic recovery, characterizing dynamic recrystallization evolution, and improving processing maps.

  5. Accurate prediction of cellular co-translational folding indicates proteins can switch from post- to co-translational folding

    PubMed Central

    Nissley, Daniel A.; Sharma, Ajeet K.; Ahmed, Nabeel; Friedrich, Ulrike A.; Kramer, Günter; Bukau, Bernd; O'Brien, Edward P.

    2016-01-01

    The rates at which domains fold and codons are translated are important factors in determining whether a nascent protein will co-translationally fold and function or misfold and malfunction. Here we develop a chemical kinetic model that calculates a protein domain's co-translational folding curve during synthesis using only the domain's bulk folding and unfolding rates and codon translation rates. We show that this model accurately predicts the course of co-translational folding measured in vivo for four different protein molecules. We then make predictions for a number of different proteins in yeast and find that synonymous codon substitutions, which change translation-elongation rates, can switch some protein domains from folding post-translationally to folding co-translationally—a result consistent with previous experimental studies. Our approach explains essential features of co-translational folding curves and predicts how varying the translation rate at different codon positions along a transcript's coding sequence affects this self-assembly process. PMID:26887592

  6. Accurate prediction of cellular co-translational folding indicates proteins can switch from post- to co-translational folding.

    PubMed

    Nissley, Daniel A; Sharma, Ajeet K; Ahmed, Nabeel; Friedrich, Ulrike A; Kramer, Günter; Bukau, Bernd; O'Brien, Edward P

    2016-01-01

    The rates at which domains fold and codons are translated are important factors in determining whether a nascent protein will co-translationally fold and function or misfold and malfunction. Here we develop a chemical kinetic model that calculates a protein domain's co-translational folding curve during synthesis using only the domain's bulk folding and unfolding rates and codon translation rates. We show that this model accurately predicts the course of co-translational folding measured in vivo for four different protein molecules. We then make predictions for a number of different proteins in yeast and find that synonymous codon substitutions, which change translation-elongation rates, can switch some protein domains from folding post-translationally to folding co-translationally--a result consistent with previous experimental studies. Our approach explains essential features of co-translational folding curves and predicts how varying the translation rate at different codon positions along a transcript's coding sequence affects this self-assembly process. PMID:26887592

  7. Multiscale prediction of patient-specific platelet function under flow.

    PubMed

    Flamm, Matthew H; Colace, Thomas V; Chatterjee, Manash S; Jing, Huiyan; Zhou, Songtao; Jaeger, Daniel; Brass, Lawrence F; Sinno, Talid; Diamond, Scott L

    2012-07-01

    During thrombotic or hemostatic episodes, platelets bind collagen and release ADP and thromboxane A(2), recruiting additional platelets to a growing deposit that distorts the flow field. Prediction of clotting function under hemodynamic conditions for a patient's platelet phenotype remains a challenge. A platelet signaling phenotype was obtained for 3 healthy donors using pairwise agonist scanning, in which calcium dye-loaded platelets were exposed to pairwise combinations of ADP, U46619, and convulxin to activate the P2Y(1)/P2Y(12), TP, and GPVI receptors, respectively, with and without the prostacyclin receptor agonist iloprost. A neural network model was trained on each donor's pairwise agonist scanning experiment and then embedded into a multiscale Monte Carlo simulation of donor-specific platelet deposition under flow. The simulations were compared directly with microfluidic experiments of whole blood flowing over collagen at 200 and 1000/s wall shear rate. The simulations predicted the ranked order of drug sensitivity for indomethacin, aspirin, MRS-2179 (a P2Y(1) inhibitor), and iloprost. Consistent with measurement and simulation, one donor displayed larger clots and another presented with indomethacin resistance (revealing a novel heterozygote TP-V241G mutation). In silico representations of a subject's platelet phenotype allowed prediction of blood function under flow, essential for identifying patient-specific risks, drug responses, and novel genotypes.

  8. Spatial statistics for predicting flow through a rock fracture

    SciTech Connect

    Coakley, K.J.

    1989-03-01

    Fluid flow through a single rock fracture depends on the shape of the space between the upper and lower pieces of rock which define the fracture. In this thesis, the normalized flow through a fracture, i.e. the equivalent permeability of a fracture, is predicted in terms of spatial statistics computed from the arrangement of voids, i.e. open spaces, and contact areas within the fracture. Patterns of voids and contact areas, with complexity typical of experimental data, are simulated by clipping a correlated Gaussian process defined on a N by N pixel square region. The voids have constant aperture; the distance between the upper and lower surfaces which define the fracture is either zero or a constant. Local flow is assumed to be proportional to local aperture cubed times local pressure gradient. The flow through a pattern of voids and contact areas is solved using a finite-difference method. After solving for the flow through simulated 10 by 10 by 30 pixel patterns of voids and contact areas, a model to predict equivalent permeability is developed. The first model is for patterns with 80% voids where all voids have the same aperture. The equivalent permeability of a pattern is predicted in terms of spatial statistics computed from the arrangement of voids and contact areas within the pattern. Four spatial statistics are examined. The change point statistic measures how often adjacent pixel alternate from void to contact area (or vice versa ) in the rows of the patterns which are parallel to the overall flow direction. 37 refs., 66 figs., 41 tabs.

  9. Assessment of an Unstructured-Grid Method for Predicting 3-D Turbulent Viscous Flows

    NASA Technical Reports Server (NTRS)

    Frink, Neal T.

    1996-01-01

    A method Is presented for solving turbulent flow problems on three-dimensional unstructured grids. Spatial discretization Is accomplished by a cell-centered finite-volume formulation using an accurate lin- ear reconstruction scheme and upwind flux differencing. Time is advanced by an implicit backward- Euler time-stepping scheme. Flow turbulence effects are modeled by the Spalart-Allmaras one-equation model, which is coupled with a wall function to reduce the number of cells in the sublayer region of the boundary layer. A systematic assessment of the method is presented to devise guidelines for more strategic application of the technology to complex problems. The assessment includes the accuracy In predictions of skin-friction coefficient, law-of-the-wall behavior, and surface pressure for a flat-plate turbulent boundary layer, and for the ONERA M6 wing under a high Reynolds number, transonic, separated flow condition.

  10. Assessment of an Unstructured-Grid Method for Predicting 3-D Turbulent Viscous Flows

    NASA Technical Reports Server (NTRS)

    Frink, Neal T.

    1996-01-01

    A method is presented for solving turbulent flow problems on three-dimensional unstructured grids. Spatial discretization is accomplished by a cell-centered finite-volume formulation using an accurate linear reconstruction scheme and upwind flux differencing. Time is advanced by an implicit backward-Euler time-stepping scheme. Flow turbulence effects are modeled by the Spalart-Allmaras one-equation model, which is coupled with a wall function to reduce the number of cells in the sublayer region of the boundary layer. A systematic assessment of the method is presented to devise guidelines for more strategic application of the technology to complex problems. The assessment includes the accuracy in predictions of skin-friction coefficient, law-of-the-wall behavior, and surface pressure for a flat-plate turbulent boundary layer, and for the ONERA M6 wing under a high Reynolds number, transonic, separated flow condition.

  11. A simple yet accurate correction for winner's curse can predict signals discovered in much larger genome scans

    PubMed Central

    Bigdeli, T. Bernard; Lee, Donghyung; Webb, Bradley Todd; Riley, Brien P.; Vladimirov, Vladimir I.; Fanous, Ayman H.; Kendler, Kenneth S.; Bacanu, Silviu-Alin

    2016-01-01

    Motivation: For genetic studies, statistically significant variants explain far less trait variance than ‘sub-threshold’ association signals. To dimension follow-up studies, researchers need to accurately estimate ‘true’ effect sizes at each SNP, e.g. the true mean of odds ratios (ORs)/regression coefficients (RRs) or Z-score noncentralities. Naïve estimates of effect sizes incur winner’s curse biases, which are reduced only by laborious winner’s curse adjustments (WCAs). Given that Z-scores estimates can be theoretically translated on other scales, we propose a simple method to compute WCA for Z-scores, i.e. their true means/noncentralities. Results:WCA of Z-scores shrinks these towards zero while, on P-value scale, multiple testing adjustment (MTA) shrinks P-values toward one, which corresponds to the zero Z-score value. Thus, WCA on Z-scores scale is a proxy for MTA on P-value scale. Therefore, to estimate Z-score noncentralities for all SNPs in genome scans, we propose FDR Inverse Quantile Transformation (FIQT). It (i) performs the simpler MTA of P-values using FDR and (ii) obtains noncentralities by back-transforming MTA P-values on Z-score scale. When compared to competitors, realistic simulations suggest that FIQT is more (i) accurate and (ii) computationally efficient by orders of magnitude. Practical application of FIQT to Psychiatric Genetic Consortium schizophrenia cohort predicts a non-trivial fraction of sub-threshold signals which become significant in much larger supersamples. Conclusions: FIQT is a simple, yet accurate, WCA method for Z-scores (and ORs/RRs, via simple transformations). Availability and Implementation: A 10 lines R function implementation is available at https://github.com/bacanusa/FIQT. Contact: sabacanu@vcu.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27187203

  12. Prediction of strongly-heated internal gas flows

    SciTech Connect

    McEligot, D.M. ||; Shehata, A.M.; Kunugi, Tomoaki |

    1997-12-31

    The purposes of the present article are to remind practitioners why the usual textbook approaches may not be appropriate for treating gas flows heated from the surface with large heat fluxes and to review the successes of some recent applications of turbulence models to this case. Simulations from various turbulence models have been assessed by comparison to the measurements of internal mean velocity and temperature distributions by Shehata for turbulent, laminarizing and intermediate flows with significant gas property variation. Of about fifteen models considered, five were judged to provide adequate predictions.

  13. Small-scale field experiments accurately scale up to predict density dependence in reef fish populations at large scales.

    PubMed

    Steele, Mark A; Forrester, Graham E

    2005-09-20

    Field experiments provide rigorous tests of ecological hypotheses but are usually limited to small spatial scales. It is thus unclear whether these findings extrapolate to larger scales relevant to conservation and management. We show that the results of experiments detecting density-dependent mortality of reef fish on small habitat patches scale up to have similar effects on much larger entire reefs that are the size of small marine reserves and approach the scale at which some reef fisheries operate. We suggest that accurate scaling is due to the type of species interaction causing local density dependence and the fact that localized events can be aggregated to describe larger-scale interactions with minimal distortion. Careful extrapolation from small-scale experiments identifying species interactions and their effects should improve our ability to predict the outcomes of alternative management strategies for coral reef fishes and their habitats.

  14. Effects of the inlet conditions and blood models on accurate prediction of hemodynamics in the stented coronary arteries

    NASA Astrophysics Data System (ADS)

    Jiang, Yongfei; Zhang, Jun; Zhao, Wanhua

    2015-05-01

    Hemodynamics altered by stent implantation is well-known to be closely related to in-stent restenosis. Computational fluid dynamics (CFD) method has been used to investigate the hemodynamics in stented arteries in detail and help to analyze the performances of stents. In this study, blood models with Newtonian or non-Newtonian properties were numerically investigated for the hemodynamics at steady or pulsatile inlet conditions respectively employing CFD based on the finite volume method. The results showed that the blood model with non-Newtonian property decreased the area of low wall shear stress (WSS) compared with the blood model with Newtonian property and the magnitude of WSS varied with the magnitude and waveform of the inlet velocity. The study indicates that the inlet conditions and blood models are all important for accurately predicting the hemodynamics. This will be beneficial to estimate the performances of stents and also help clinicians to select the proper stents for the patients.

  15. On predicting debris flows in arid mountain belts

    NASA Astrophysics Data System (ADS)

    Stolle, Amelie; Langer, Maria; Blöthe, Jan Henrik; Korup, Oliver

    2015-03-01

    The use of topographic metrics for estimating the susceptibility to, and reconstructing the characteristics of, debris flows has a long research tradition, although largely devoted to humid mountainous terrain. The exceptional 2010 monsoonal rainstorms in the high-altitude mountain desert of Ladakh and Zanskar, NW India, were a painful reminder of how susceptible arid regions are to rainfall-triggered flash floods, landslides, and debris flows. The rainstorms of August 4-6 triggered numerous debris flows, killing 182 people, devastating 607 houses, and more than 10 bridges around Ladakh's capital of Leh. The lessons from this disaster motivated us to revisit methods of predicting (a) flow parameters such as peak discharge and maximum velocity from field and remote sensing data, and (b) the susceptibility to debris flows from catchment morphometry. We focus on quantifying uncertainties tied to these approaches. Comparison of high-resolution satellite images pre- and post-dating the 2010 rainstorm reveals the extent of damage and catastrophic channel widening. Computations based on these geomorphic markers indicate maximum flow velocities of 1.6-6.7 m s- 1 with runout of up to ~ 10 km on several alluvial fans that sustain most of the region's settlements. We estimate median peak discharges of 310-610 m3 s- 1, which are largely consistent with previous estimates. Monte Carlo-based error propagation for a single given flow-reconstruction method returns a variance in discharge similar to one derived from juxtaposing several different flow reconstruction methods. We further compare discriminant analysis, classification tree modelling, and Bayesian logistic regression to predict debris-flow susceptibility from morphometric variables of 171 catchments in the Ladakh Range. These methods distinguish between fluvial and debris flow-prone catchments at similar success rates, but Bayesian logistic regression allows quantifying uncertainties and relationships between potential

  16. Predicting sediment delivery from debris flows after wildfire

    NASA Astrophysics Data System (ADS)

    Nyman, Petter; Smith, Hugh G.; Sherwin, Christopher B.; Langhans, Christoph; Lane, Patrick N. J.; Sheridan, Gary J.

    2015-12-01

    Debris flows are an important erosion process in wildfire-prone landscapes. Predicting their frequency and magnitude can therefore be critical for quantifying risk to infrastructure, people and water resources. However, the factors contributing to the frequency and magnitude of events remain poorly understood, particularly in regions outside western USA. Against this background, the objectives of this study were to i) quantify sediment yields from post-fire debris flows in southeast Australian highlands and ii) model the effects of landscape attributes on debris flow susceptibility. Sediment yields from post-fire debris flows (113-294 t ha- 1) are 2-3 orders of magnitude higher than annual background erosion rates from undisturbed forests. Debris flow volumes ranged from 539 to 33,040 m3 with hillslope contributions of 18-62%. The distribution of erosion and deposition above the fan were related to a stream power index, which could be used to model changes in yield along the drainage network. Debris flow susceptibility was quantified with a logistic regression and an inventory of 315 debris flow fans deposited in the first year after two large wildfires (total burned area = 2919 km2). The differenced normalised burn ratio (dNBR or burn severity), local slope, radiative index of dryness (AI) and rainfall intensity (from rainfall radar) were significant predictors in a susceptibility model, which produced excellent results in terms identifying channels that were eroded by debris flows (Area Under Curve, AUC = 0.91). Burn severity was the strongest predictor in the model (AUC = 0.87 when dNBR is used as single predictor) suggesting that fire regimes are an important control on sediment delivery from these forests. The analysis showed a positive effect of AI on debris flow probability in landscapes where differences in moisture regimes due to climate are associated with large variation in soil hydraulic properties. Overall, the results from this study based in the

  17. TIMP2•IGFBP7 biomarker panel accurately predicts acute kidney injury in high-risk surgical patients

    PubMed Central

    Gunnerson, Kyle J.; Shaw, Andrew D.; Chawla, Lakhmir S.; Bihorac, Azra; Al-Khafaji, Ali; Kashani, Kianoush; Lissauer, Matthew; Shi, Jing; Walker, Michael G.; Kellum, John A.

    2016-01-01

    BACKGROUND Acute kidney injury (AKI) is an important complication in surgical patients. Existing biomarkers and clinical prediction models underestimate the risk for developing AKI. We recently reported data from two trials of 728 and 408 critically ill adult patients in whom urinary TIMP2•IGFBP7 (NephroCheck, Astute Medical) was used to identify patients at risk of developing AKI. Here we report a preplanned analysis of surgical patients from both trials to assess whether urinary tissue inhibitor of metalloproteinase 2 (TIMP-2) and insulin-like growth factor–binding protein 7 (IGFBP7) accurately identify surgical patients at risk of developing AKI. STUDY DESIGN We enrolled adult surgical patients at risk for AKI who were admitted to one of 39 intensive care units across Europe and North America. The primary end point was moderate-severe AKI (equivalent to KDIGO [Kidney Disease Improving Global Outcomes] stages 2–3) within 12 hours of enrollment. Biomarker performance was assessed using the area under the receiver operating characteristic curve, integrated discrimination improvement, and category-free net reclassification improvement. RESULTS A total of 375 patients were included in the final analysis of whom 35 (9%) developed moderate-severe AKI within 12 hours. The area under the receiver operating characteristic curve for [TIMP-2]•[IGFBP7] alone was 0.84 (95% confidence interval, 0.76–0.90; p < 0.0001). Biomarker performance was robust in sensitivity analysis across predefined subgroups (urgency and type of surgery). CONCLUSION For postoperative surgical intensive care unit patients, a single urinary TIMP2•IGFBP7 test accurately identified patients at risk for developing AKI within the ensuing 12 hours and its inclusion in clinical risk prediction models significantly enhances their performance. LEVEL OF EVIDENCE Prognostic study, level I. PMID:26816218

  18. Predictive modeling of particle-laden, turbulent flows

    SciTech Connect

    Sinclair, J.L.

    1992-01-01

    The successful prediction of particle-laden, turbulent flows relies heavily on the representation of turbulence in the gas phase. Several types of turbulence models for single-phase gas flow have been developed which compare reasonably well with experimental data. In the present work, a low-Reynolds'' k-[epsilon], closure model is chosen to describe the Reynolds stresses associated with gas-phase turbulence. This closure scheme, which involves transport equations for the turbulent kinetic energy and its dissipation rate, is valid in the turbulent core as well as the viscous sublayer. Several versions of the low-Reynolds k-[epsilon] closure are documented in the literature. However, even those models which are similar in theory often differ considerably in their quantitative and qualitative predictions, making the selection of such a model a difficult task. The purpose of this progress report is to document our findings on the performance of ten different versions of the low-Reynolds k-[epsilon] model on predicting fully developed pipe flow. The predictions are compared with the experimental data of Schildknecht, et al. (1979). With the exception of the model put forth by Hoffman (1975), the predictions of all the closures show reasonable agreement for the mean velocity profile. However, important quantitative differences exist for the turbulent kinetic energy profile. In addition, the predicted eddy viscosity profile and the wall-region profile of the turbulent kinetic energy dissipation rate exhibit both quantitative and qualitative differences. An effort to extend the present comparisons to include experimental measurements of other researchers is recommended in order to further evaluate the performance of the models.

  19. A novel fibrosis index comprising a non-cholesterol sterol accurately predicts HCV-related liver cirrhosis.

    PubMed

    Ydreborg, Magdalena; Lisovskaja, Vera; Lagging, Martin; Brehm Christensen, Peer; Langeland, Nina; Buhl, Mads Rauning; Pedersen, Court; Mørch, Kristine; Wejstål, Rune; Norkrans, Gunnar; Lindh, Magnus; Färkkilä, Martti; Westin, Johan

    2014-01-01

    Diagnosis of liver cirrhosis is essential in the management of chronic hepatitis C virus (HCV) infection. Liver biopsy is invasive and thus entails a risk of complications as well as a potential risk of sampling error. Therefore, non-invasive diagnostic tools are preferential. The aim of the present study was to create a model for accurate prediction of liver cirrhosis based on patient characteristics and biomarkers of liver fibrosis, including a panel of non-cholesterol sterols reflecting cholesterol synthesis and absorption and secretion. We evaluated variables with potential predictive significance for liver fibrosis in 278 patients originally included in a multicenter phase III treatment trial for chronic HCV infection. A stepwise multivariate logistic model selection was performed with liver cirrhosis, defined as Ishak fibrosis stage 5-6, as the outcome variable. A new index, referred to as Nordic Liver Index (NoLI) in the paper, was based on the model: Log-odds (predicting cirrhosis) = -12.17+ (age × 0.11) + (BMI (kg/m(2)) × 0.23) + (D7-lathosterol (μg/100 mg cholesterol)×(-0.013)) + (Platelet count (x10(9)/L) × (-0.018)) + (Prothrombin-INR × 3.69). The area under the ROC curve (AUROC) for prediction of cirrhosis was 0.91 (95% CI 0.86-0.96). The index was validated in a separate cohort of 83 patients and the AUROC for this cohort was similar (0.90; 95% CI: 0.82-0.98). In conclusion, the new index may complement other methods in diagnosing cirrhosis in patients with chronic HCV infection.

  20. Mean Flow and Noise Prediction for a Separate Flow Jet With Chevron Mixers

    NASA Technical Reports Server (NTRS)

    Koch, L. Danielle; Bridges, James; Khavaran, Abbas

    2004-01-01

    Experimental and numerical results are presented here for a separate flow nozzle employing chevrons arranged in an alternating pattern on the core nozzle. Comparisons of these results demonstrate that the combination of the WIND/MGBK suite of codes can predict the noise reduction trends measured between separate flow jets with and without chevrons on the core nozzle. Mean flow predictions were validated against Particle Image Velocimetry (PIV), pressure, and temperature data, and noise predictions were validated against acoustic measurements recorded in the NASA Glenn Aeroacoustic Propulsion Lab. Comparisons are also made to results from the CRAFT code. The work presented here is part of an on-going assessment of the WIND/MGBK suite for use in designing the next generation of quiet nozzles for turbofan engines.

  1. Prediction of hemolysis in turbulent shear orifice flow.

    PubMed

    Tamagawa, M; Akamatsu, T; Saitoh, K

    1996-06-01

    This study proposes a method of predicting hemolysis induced by turbulent shear stress (Reynolds stress) in a simplified orifice pipe flow. In developing centrifugal blood pumps, there has been a serious problem with hemolysis at the impeller or casing edge; because of flow separation and turbulence in these regions. In the present study, hemolysis caused by turbulent shear stress must occur at high shear stress levels in regions near the edge of an orifice pipe flow. We have computed turbulent shear flow using the low-Reynolds number k-epsilon model. We found that the computed turbulent shear stress near the edge was several hundreds times that of the laminar shear stress (molecular shear stress). The peak turbulent shear stress is much greater than that obtained in conventional hemolysis testing using a viscometer apparatus. Thus, these high turbulent shear stresses should not be ignored in estimating hemolysis in this blood flow. Using an integrated power by shear force, it is optimal to determine the threshold of the turbulent shear stress by comparing computed stress levels with those of hemolysis experiments or pipe orifice blood flow.

  2. Inlet Flow Control and Prediction Technologies for Embedded Propulsion Systems

    NASA Technical Reports Server (NTRS)

    McMillan, Michelle L.; Mackie, Scott A.; Gissen, Abe; Vukasinovic, Bojan; Lakebrink, Matthew T.; Glezer, Ari; Mani, Mori; Mace, James L.

    2011-01-01

    Fail-safe, hybrid, flow control (HFC) is a promising technology for meeting high-speed cruise efficiency, low-noise signature, and reduced fuel-burn goals for future, Hybrid-Wing-Body (HWB) aircraft with embedded engines. This report details the development of HFC technology that enables improved inlet performance in HWB vehicles with highly integrated inlets and embedded engines without adversely affecting vehicle performance. In addition, new test techniques for evaluating Boundary-Layer-Ingesting (BLI)-inlet flow-control technologies developed and demonstrated through this program are documented, including the ability to generate a BLI-like inlet-entrance flow in a direct-connect, wind-tunnel facility, as well as, the use of D-optimal, statistically designed experiments to optimize test efficiency and enable interpretation of results. Validated improvements in numerical analysis tools and methods accomplished through this program are also documented, including Reynolds-Averaged Navier-Stokes CFD simulations of steady-state flow physics for baseline, BLI-inlet diffuser flow, as well as, that created by flow-control devices. Finally, numerical methods were employed in a ground-breaking attempt to directly simulate dynamic distortion. The advances in inlet technologies and prediction tools will help to meet and exceed "N+2" project goals for future HWB aircraft.

  3. Predicting enhanced mass flow rates in gas microchannels using nonkinetic models.

    PubMed

    Dadzie, S Kokou; Brenner, Howard

    2012-09-01

    Different nonkinetic approaches are adopted in this paper towards theoretically predicting the experimentally observed phenomenon of enhanced mass flow rates accompanying pressure-driven rarefied gas flows through microchannels. Our analysis utilizes a full set of mechanically consistent volume-diffusion hydrodynamic equations, allowing complete, closed-form, analytical solutions to this class of problems. As an integral part of the analysis, existing experimental data pertaining to the subatmospheric pressure dependence of viscosity were analyzed. The several nonkinetic approaches investigated were (1) pressure-dependent viscosity exponent model, (2) slip-velocity models, and (3) volume diffusion model. We explored the ability to predict the gas's mass flow rate over the full range of Knudsen numbers, including furnishing a physically sound interpretation of the well-known Knudsen minimum observed in the mass flow rate. Matching of a pressure-dependent viscosity model, one that follows the standard temperature-viscosity power law and its supporting single momentum diffusion mechanism, did not allow an accurate interpretation of the data. Rather, matching of this model with the flow rate was found to mismatch the experimental pressure dependence of the viscosity. An additional transport mechanism model, one based on volume diffusion, offered a comprehensive understanding of the Knudsen minimum, while also resulting in excellent agreement with experimental data well into the transition regime (up to a Knudsen number of 5).

  4. Predicting debris flow occurrence in Eastern Italian Alps based on hydrological and geomorphological modelling

    NASA Astrophysics Data System (ADS)

    Nikolopoulos, Efthymios I.; Borga, Marco; Destro, Elisa; Marchi, Lorenzo

    2015-04-01

    Most of the work so far on the prediction of debris flow occurrence is focused on the identification of critical rainfall conditions. However, findings in the literature have shown that critical rainfall thresholds cannot always accurately identify debris flow occurrence, leading to false detections (positive or negative). One of the main reasons for this limitation is attributed to the fact that critical rainfall thresholds do not account for the characteristics of underlying land surface (e.g. geomorphology, moisture conditions, sediment availability, etc), which are strongly related to debris flow triggering. In addition, in areas where debris flows occur predominantly as a result of channel bed failure (as in many Alpine basins), the triggering factor is runoff, which suggests that identification of critical runoff conditions for debris flow prediction is more pertinent than critical rainfall. The primary objective of this study is to investigate the potential of a triggering index (TI), which combines variables related to runoff generation and channel morphology, for predicting debris flows occurrence. TI is based on a threshold criterion developed on past works (Tognacca et al., 2000; Berti and Simoni, 2005; Gregoretti and Dalla Fontana, 2008) and combines information on unit width peak flow, local channel slope and mean grain size. Estimation of peak discharge is based on the application of a distributed hydrologic model, while local channel slope is derived from a high-resolution (5m) DEM. Scaling functions of peak flows and channel width with drainage area are adopted since it is not possible to measure channel width or simulate peak flow at all channel nodes. TI values are mapped over the channel network thus allowing spatially distributed prediction but instead of identifying debris flow occurrence on single points, we identify their occurrence with reference to the tributary catchment involved. Evaluation of TI is carried out for five different basins

  5. Transition prediction and control in subsonic flow over a hump

    NASA Technical Reports Server (NTRS)

    Masad, Jamal A.; Iyer, Venkit

    1993-01-01

    The influence of a surface roughness element in the form of a two-dimensional hump on the transition location in a two-dimensional subsonic flow with a free-stream Mach number up to 0.8 is evaluated. Linear stability theory, coupled with the N-factor transition criterion, is used in the evaluation. The mean flow over the hump is calculated by solving the interacting boundary-layer equations; the viscous-inviscid coupling is taken into consideration, and the flow is solved within the separation bubble. The effects of hump height, length, location, and shape; unit Reynolds number; free-stream Mach number, continuous suction level; location of a suction strip; continuous cooling level; and location of a heating strip on the transition location are evaluated. The N-factor criterion predictions agree well with the experimental correlation of Fage; in addition, the N-factor criterion is more general and powerful than experimental correlations. The theoretically predicted effects of the hump's parameters and flow conditions on transition location are consistent and in agreement with both wind-tunnel and flight observations.

  6. Can smarter calibration and regionalisation of rainfall-runoff models improve prediction of low-flows in tropical catchments?

    NASA Astrophysics Data System (ADS)

    Petheram, C.; Rustomji, P.; Chiew, F. H. S.

    2012-04-01

    The majority of the world's population is projected to grow in the tropics. Hence there is a need for robust methods for undertaking water resource assessments to underpin the sustainable management of water in tropical regions. A key characteristic of wet-dry tropical environments is that the high flows occur over several wet months and there is a long dry season with periods of low- or no-flow. The dry-season flows are important for water dependent ecosystems and consumptive water use. It is a challenge to accurately estimate runoff in tropical regions because these areas typically have a relatively low density of hydrometerological data. While many studies have tested different hydrological similarity methods for modelling runoff in ungauged mediterranean and temperate catchments, few have tested such methods in tropical regions or for simulating low-flows. In this presentation a rainfall-runoff multi-model ensemble is used to test different methods of regionalising model parameter sets in 105 wet-dry tropical catchments from northern Australia, specifically focusing on low-flow. To ensure low-flows were well modelled multiple calibration runs were undertaken using different objective functions and the 'best all-round' calibrated parameter set selected based on a weighted combination of different metrics. The best method of regionalisation was then compared to regression-based methods for predicting key hydrological metrics. Under calibration mode, the use of multiple criteria to select an optimal parameter set resulted in an improved ability to simulate low-flows with no loss in predictive capacity for higher flows. Under prediction mode, the 'informed' transposition of optimised parameter sets from gauged to ungauged catchments was better than random assignment of intact parameter sets for medium to high-flows, but not for low-flows. The best performing method of parameter regionalisation was assigning parameters on the basis of spatial proximity (slightly

  7. Two-dimensional flow nanometry of biological nanoparticles for accurate determination of their size and emission intensity

    PubMed Central

    Block, Stephan; Fast, Björn Johansson; Lundgren, Anders; Zhdanov, Vladimir P.; Höök, Fredrik

    2016-01-01

    Biological nanoparticles (BNPs) are of high interest due to their key role in various biological processes and use as biomarkers. BNP size and composition are decisive for their functions, but simultaneous determination of both properties with high accuracy remains challenging. Optical microscopy allows precise determination of fluorescence/scattering intensity, but not the size of individual BNPs. The latter is better determined by tracking their random motion in bulk, but the limited illumination volume for tracking this motion impedes reliable intensity determination. Here, we show that by attaching BNPs to a supported lipid bilayer, subjecting them to hydrodynamic flows and tracking their motion via surface-sensitive optical imaging enable determination of their diffusion coefficients and flow-induced drifts, from which accurate quantification of both BNP size and emission intensity can be made. For vesicles, the accuracy of this approach is demonstrated by resolving the expected radius-squared dependence of their fluorescence intensity for radii down to 15 nm. PMID:27658367

  8. A robust and accurate numerical method for transcritical turbulent flows at supercritical pressure with an arbitrary equation of state

    NASA Astrophysics Data System (ADS)

    Kawai, Soshi; Terashima, Hiroshi; Negishi, Hideyo

    2015-11-01

    This paper addresses issues in high-fidelity numerical simulations of transcritical turbulent flows at supercritical pressure. The proposed strategy builds on a tabulated look-up table method based on REFPROP database for an accurate estimation of non-linear behaviors of thermodynamic and fluid transport properties at the transcritical conditions. Based on the look-up table method we propose a numerical method that satisfies high-order spatial accuracy, spurious-oscillation-free property, and capability of capturing the abrupt variation in thermodynamic properties across the transcritical contact surface. The method introduces artificial mass diffusivity to the continuity and momentum equations in a physically-consistent manner in order to capture the steep transcritical thermodynamic variations robustly while maintaining spurious-oscillation-free property in the velocity field. The pressure evolution equation is derived from the full compressible Navier-Stokes equations and solved instead of solving the total energy equation to achieve the spurious pressure oscillation free property with an arbitrary equation of state including the present look-up table method. Flow problems with and without physical diffusion are employed for the numerical tests to validate the robustness, accuracy, and consistency of the proposed approach.

  9. Assessment of Geometry and In-Flow Effects on Contra-Rotating Open Rotor Broadband Noise Predictions

    NASA Technical Reports Server (NTRS)

    Zawodny, Nikolas S.; Nark, Douglas M.; Boyd, D. Douglas, Jr.

    2015-01-01

    Application of previously formulated semi-analytical models for the prediction of broadband noise due to turbulent rotor wake interactions and rotor blade trailing edges is performed on the historical baseline F31/A31 contra-rotating open rotor configuration. Simplified two-dimensional blade element analysis is performed on cambered NACA 4-digit airfoil profiles, which are meant to serve as substitutes for the actual rotor blade sectional geometries. Rotor in-flow effects such as induced axial and tangential velocities are incorporated into the noise prediction models based on supporting computational fluid dynamics (CFD) results and simplified in-flow velocity models. Emphasis is placed on the development of simplified rotor in-flow models for the purpose of performing accurate noise predictions independent of CFD information. The broadband predictions are found to compare favorably with experimental acoustic results.

  10. Accurate electrical prediction of memory array through SEM-based edge-contour extraction using SPICE simulation

    NASA Astrophysics Data System (ADS)

    Shauly, Eitan; Rotstein, Israel; Peltinov, Ram; Latinski, Sergei; Adan, Ofer; Levi, Shimon; Menadeva, Ovadya

    2009-03-01

    The continues transistors scaling efforts, for smaller devices, similar (or larger) drive current/um and faster devices, increase the challenge to predict and to control the transistor off-state current. Typically, electrical simulators like SPICE, are using the design intent (as-drawn GDS data). At more sophisticated cases, the simulators are fed with the pattern after lithography and etch process simulations. As the importance of electrical simulation accuracy is increasing and leakage is becoming more dominant, there is a need to feed these simulators, with more accurate information extracted from physical on-silicon transistors. Our methodology to predict changes in device performances due to systematic lithography and etch effects was used in this paper. In general, the methodology consists on using the OPCCmaxTM for systematic Edge-Contour-Extraction (ECE) from transistors, taking along the manufacturing and includes any image distortions like line-end shortening, corner rounding and line-edge roughness. These measurements are used for SPICE modeling. Possible application of this new metrology is to provide a-head of time, physical and electrical statistical data improving time to market. In this work, we applied our methodology to analyze a small and large array's of 2.14um2 6T-SRAM, manufactured using Tower Standard Logic for General Purposes Platform. 4 out of the 6 transistors used "U-Shape AA", known to have higher variability. The predicted electrical performances of the transistors drive current and leakage current, in terms of nominal values and variability are presented. We also used the methodology to analyze an entire SRAM Block array. Study of an isolation leakage and variability are presented.

  11. Predicting equilibrium states with Reynolds stress closures in channel flow and homogeneous shear flow

    NASA Technical Reports Server (NTRS)

    Abid, R.; Speziale, C. G.

    1992-01-01

    Turbulent channel flow and homogeneous shear flow have served as basic building block flows for the testing and calibration of Reynolds stress models. A direct theoretical connection is made between homogeneous shear flow in equilibrium and the log-layer of fully-developed turbulent channel flow. It is shown that if a second-order closure model is calibrated to yield good equilibrium values for homogeneous shear flow it will also yield good results for the log-layer of channel flow provided that the Rotta coefficient is not too far removed from one. Most of the commonly used second-order closure models introduce an ad hoc wall reflection term in order to mask deficient predictions for the log-layer of channel flow that arise either from an inaccurate calibration of homogeneous shear flow or from the use of a Rotta coefficient that is too large. Illustrative model calculations are presented to demonstrate this point which has important implications for turbulence modeling.

  12. Evaluation of prediction intervals for expressing uncertainties in groundwater flow model predictions

    USGS Publications Warehouse

    Christensen, S.; Cooley, R.L.

    1999-01-01

    We tested the accuracy of 95% individual prediction intervals for hydraulic heads, streamflow gains, and effective transmissivities computed by groundwater models of two Danish aquifers. To compute the intervals, we assumed that each predicted value can be written as the sum of a computed dependent variable and a random error. Testing was accomplished by using a cross-validation method and by using new field measurements of hydraulic heads and transmissivities that were not used to develop or calibrate the models. The tested null hypotheses are that the coverage probability of the prediction intervals is not significantly smaller than the assumed probability (95%) and that each tail probability is not significantly different from the assumed probability (2.5%). In all cases tested, these hypotheses were accepted at the 5% level of significance. We therefore conclude that for the groundwater models of two real aquifers the individual prediction intervals appear to be accurate.We tested the accuracy of 95% individual prediction intervals for hydraulic heads, streamflow gains, and effective transmissivities computed by groundwater models of two Danish aquifers. To compute the intervals, we assumed that each predicted value can be written as the sum of a computed dependent variable and a random error. Testing was accomplished by using a cross-validation method and by using new field measurements of hydraulic heads and transmissivities that were not used to develop or calibrate the models. The tested null hypotheses are that the coverage probability of the prediction intervals is not significantly smaller than the assumed probability (95%) and that each tail probability is not significantly different from the assumed probability (2.5%). In all cases tested, these hypotheses were accepted at the 5% level of significance. We therefore conclude that for the groundwater models of two real aquifers the individual prediction intervals appear to be accurate.

  13. Predictive onboard flow control for packet switching satellites

    NASA Technical Reports Server (NTRS)

    Bobinsky, Eric A.

    1992-01-01

    We outline two alternate approaches to predicting the onset of congestion in a packet switching satellite, and argue that predictive, rather than reactive, flow control is necessary for the efficient operation of such a system. The first method discussed is based on standard, statistical techniques which are used to periodically calculate a probability of near-term congestion based on arrival rate statistics. If this probability exceeds a present threshold, the satellite would transmit a rate-reduction signal to all active ground stations. The second method discussed would utilize a neural network to periodically predict the occurrence of buffer overflow based on input data which would include, in addition to arrival rates, the distributions of packet lengths, source addresses, and destination addresses.

  14. Predictive onboard flow control in packet switching satellites

    NASA Technical Reports Server (NTRS)

    Bobinsky, E. A.

    1992-01-01

    We outline two alternate approaches to predicting the onset of congestion in a packet switching satellite, and argue that predictive, rather than reactive, flow control is necessary for the efficient operation of such a system. The first method discussed is based on standard, statistical techniques which are used to periodically calculate a probability of near-term congestion based on arrival rate statistics. If this probability exceeds a present threshold, the satellite would transmit a rate-reduction signal to all active ground stations. The second method discussed would utilize a neural network to periodically predict the occurrence of buffer overflow based on input data which would include, in addition to arrival rates, the distributions of packet lengths, source addresses, and destination addresses.

  15. Deciphering the mechanisms of cellular uptake of engineered nanoparticles by accurate evaluation of internalization using imaging flow cytometry

    PubMed Central

    2013-01-01

    Background The uptake of nanoparticles (NPs) by cells remains to be better characterized in order to understand the mechanisms of potential NP toxicity as well as for a reliable risk assessment. Real NP uptake is still difficult to evaluate because of the adsorption of NPs on the cellular surface. Results Here we used two approaches to distinguish adsorbed fluorescently labeled NPs from the internalized ones. The extracellular fluorescence was either quenched by Trypan Blue or the uptake was analyzed using imaging flow cytometry. We used this novel technique to define the inside of the cell to accurately study the uptake of fluorescently labeled (SiO2) and even non fluorescent but light diffracting NPs (TiO2). Time course, dose-dependence as well as the influence of surface charges on the uptake were shown in the pulmonary epithelial cell line NCI-H292. By setting up an integrative approach combining these flow cytometric analyses with confocal microscopy we deciphered the endocytic pathway involved in SiO2 NP uptake. Functional studies using energy depletion, pharmacological inhibitors, siRNA-clathrin heavy chain induced gene silencing and colocalization of NPs with proteins specific for different endocytic vesicles allowed us to determine macropinocytosis as the internalization pathway for SiO2 NPs in NCI-H292 cells. Conclusion The integrative approach we propose here using the innovative imaging flow cytometry combined with confocal microscopy could be used to identify the physico-chemical characteristics of NPs involved in their uptake in view to redesign safe NPs. PMID:23388071

  16. Susceptibility and predictability of conditions for preferential flow

    NASA Astrophysics Data System (ADS)

    Wang, Zhi; Feyen, Jan; Ritsema, Coen J.

    1998-09-01

    Preferential flow in the field might be caused by various factors and is difficult to observe in situ. This experimental study was designed to identify the combined effects of air entrapment, surface desaturation (suction head), soil layering, and water repellency (hydrophobicity) of the porous media on unstable preferential flow (or fingering) in the vadose zone. The predictability of unstable flow was studied on the basis of two existing criteria for gravity fingering: (1) a velocity criterion proposed by Hill and Parlange [1972] and (2) a pressure head criterion by Raats [1973] and Philip [1975]. Two-dimensional transparent chambers (60 cm high, 41.5 cm wide, and 2.8 cm thick and 90 cm deep, 74.5 cm wide, and 1.8 cm thick) were used to visualize water infiltration into a water-wettable sand, a water-wettable loam, differently layered sand and loam, and a water-repellent sand. The results suggested that infiltration into the homogeneous sand and a sand-over-loam system, without the effects of air entrapment and surface desaturation, was unconditionally stable. Infiltration into the loam was also stable as observed in the limited chambers. The flow was unconditionally unstable in a fine-over-coarse stratified sublayer and conditionally unstable in the homogeneous sand under the effects of air entrapment and surface desaturation. In multiple-layered systems, infiltration flow was semiunstable; fingers developed in the sand layer and were stabilized in the loam. In the repellent sand the wetting front was unstable under low ponding conditions; however, it was stabilized when the ponding depth exceeded the water-bubbling (entry) value of the hydrophobic medium. Both the velocity and pressure head criteria predicted fingering in the sand (layers) with the effects of gravity. However, the criteria failed to predict stable flow in the loam, indicating that the capillary (stabilizing) effects on the flow need to be included in theoretical developments. Finally, the

  17. Inlet Flow Control and Prediction Technologies for Embedded Propulsion Systems

    NASA Technical Reports Server (NTRS)

    McMillan, Michelle L.; Gissen, Abe; Vukasinovic, Bojan; Lakebrink, Matthew T.; Glezer, Ari; Mani, Mori; Mace, James

    2010-01-01

    Fail-safe inlet flow control may enable high-speed cruise efficiency, low noise signature, and reduced fuel-burn goals for hybrid wing-body aircraft. The objectives of this program are to develop flow control and prediction methodologies for boundary-layer ingesting (BLI) inlets used in these aircraft. This report covers the second of a three year program. The approach integrates experiments and numerical simulations. Both passive and active flow-control devices were tested in a small-scale wind tunnel. Hybrid actuation approaches, combining a passive microvane and active synthetic jet, were tested in various geometric arrangements. Detailed flow measurements were taken to provide insight into the flow physics. Results of the numerical simulations were correlated against experimental data. The sensitivity of results to grid resolution and turbulence models was examined. Aerodynamic benefits from microvanes and microramps were assessed when installed in an offset BLI inlet. Benefits were quantified in terms of recovery and distortion changes. Microvanes were more effective than microramps at improving recovery and distortion.

  18. VTOL in ground effect flows for closely spaced jets. [to predict pressure and upwash forces on aircraft structures

    NASA Technical Reports Server (NTRS)

    Migdal, D.; Hill, W. G., Jr.; Jenkins, R. C.

    1979-01-01

    Results of a series of in ground effect twin jet tests are presented along with flow models for closely spaced jets to help predict pressure and upwash forces on simulated aircraft surfaces. The isolated twin jet tests revealed unstable fountains over a range of spacings and jet heights, regions of below ambient pressure on the ground, and negative pressure differential in the upwash flow field. A separate computer code was developed for vertically oriented, incompressible jets. This model more accurately reflects fountain behavior without fully formed wall jets, and adequately predicts ground isobars, upwash dynamic pressure decay, and fountain lift force variation with height above ground.

  19. Can the Dupuit-Thiem equation accurately describe the flow pattern induced by injection in a laboratory scale aquifer-well system?

    NASA Astrophysics Data System (ADS)

    Bonilla, Jose; Kalwa, Fritz; Händel, Falk; Binder, Martin; Stefan, Catalin

    2016-04-01

    The Dupuit-Thiem equation is normally used to assess flow towards a pumping well in unconfined aquifers under steady-state conditions. For the formulation of the equation it is assumed that flow is laminar, radial and horizontal towards the well. It is well known that these assumptions are not met in the vicinity of the well; some authors restrict the application of the equation only to a radius larger than 1.5-fold the aquifer thickness. In this study, the equation accuracy to predict the pressure head is evaluated as a simple and quick analytical method to describe the flow pattern for different injection rates in the LSAW. A laboratory scale aquifer-well system (LSAW) was implemented to study the aquifer recharge through wells. The LSAW consists of a 1.0 m-diameter tank with a height of 1.1 meters, filled with sand and a screened well in the center with a diameter of 0.025 m. A regulated outflow system establishes a controlled water level at the tank wall to simulate various aquifer thicknesses. The pressure head at the bottom of the tank along one axis can be measured to assess the flow profile every 0.1 m between the well and the tank wall. In order to evaluate the accuracy of the Dupuit-Thiem equation, a combination of different injection rates and aquifer thicknesses were simulated in the LSAW. Contrary to what was expected (significant differences between the measured and calculated pressure heads in the well), the absolute difference between the calculated and measured pressure head is less than 10%. Beside this, the highest differences are not observed in the well itself, but in the near proximity of it, at a radius of 0.1 m. The results further show that the difference between the calculated and measured pressure heads tends to decrease with higher flow rates. Despite its limitations (assumption of laminar and horizontal flow throughout the whole aquifer), the Dupuit-Thiem equation is considered to accurately represent the flow system in the LSAW.

  20. Predicting Buoyant Shear Flows Using Anisotropic Dissipation Rate Models

    NASA Technical Reports Server (NTRS)

    So, R. M. C.; Zhao, C. Y.; Gatski, T. B.

    1999-01-01

    This paper examines the modeling of two-dimensional homogeneous stratified turbulent shear flows using the Reynolds-stress and Reynolds-heat-flux equations. Several closure models have been investigated-, the emphasis is placed on assessing the effect of modeling the dissipation rate tensor in the Reynolds-stress equation. Three different approaches are considered: one is an isotropic approach while the other two are anisotropic approaches. The isotropic approach is based on Kolmogorov's hypothesis and a dissipation rate equation modified to account for vortex stretching. One of the anisotropic approaches is based on an algebraic representation of the dissipation rate tensor, while another relies on solving a modeled transport equation for this tensor. In addition, within the former anisotropic approach, two different algebraic representations are examined one is a function of the Reynolds-stress anisotropy tensor, and the other is a function of' the mean velocity gradients. The performance of these closure models is evaluated against experimental and direct numerical simulation data of pure shear flows. pure buoyant flows and buoyant shear flows. Calculations have been carried out over a range of Richardson numbers (Ri) and two different Prandtl numbers (Pr); thus the effect of Pr on the development of counter-gradient heat flux in a stratified shear flow can be assessed. At low Ri, the isotropic model performs well in the predictions of stratified shear flows; however, its performance deteriorates as Ri increases. At high Ri, the transport equation model for the dissipation rate tensor gives the best result. Furthermore, the results also lend credence to the algebraic dissipation rate model based on the Reynolds stress anisotropy tensor. Finally, it is found that Pr has an effect on the development of counter-gradient heat flux. The calculations show that, under the action of shear, counter-gradient heat flux does not occur even at Ri = 1 in an air flow.

  1. OMFP: An Approach for Online Mass Flow Prediction in CFB Boilers

    NASA Astrophysics Data System (ADS)

    Žliobaitė, Indrė; Bakker, Jorn; Pechenizkiy, Mykola

    Fuel feeding and inhomogeneity of fuel typically cause process fluctuations in the circulating fluidized bed (CFB) boilers. If control systems fail to compensate the fluctuations, the whole plant will suffer from fluctuations that are reinforced by the closed-loop controls. Accurate estimates of fuel consumption among other factors are needed for control systems operation. In this paper we address a problem of online mass flow prediction. Particularly, we consider the problems of (1) constructing the ground truth, (2) handling noise and abrupt concept drift, and (3) learning an accurate predictor. Last but not least we emphasize the importance of having the domain knowledge concerning the considered case. We demonstrate the performance of OMPF using real data sets collected from the experimental CFB boiler.

  2. Simple Learned Weighted Sums of Inferior Temporal Neuronal Firing Rates Accurately Predict Human Core Object Recognition Performance.

    PubMed

    Majaj, Najib J; Hong, Ha; Solomon, Ethan A; DiCarlo, James J

    2015-09-30

    database of images for evaluating object recognition performance. We used multielectrode arrays to characterize hundreds of neurons in the visual ventral stream of nonhuman primates and measured the object recognition performance of >100 human observers. Remarkably, we found that simple learned weighted sums of firing rates of neurons in monkey inferior temporal (IT) cortex accurately predicted human performance. Although previous work led us to expect that IT would outperform V4, we were surprised by the quantitative precision with which simple IT-based linking hypotheses accounted for human behavior. PMID:26424887

  3. Simple Learned Weighted Sums of Inferior Temporal Neuronal Firing Rates Accurately Predict Human Core Object Recognition Performance

    PubMed Central

    Hong, Ha; Solomon, Ethan A.; DiCarlo, James J.

    2015-01-01

    database of images for evaluating object recognition performance. We used multielectrode arrays to characterize hundreds of neurons in the visual ventral stream of nonhuman primates and measured the object recognition performance of >100 human observers. Remarkably, we found that simple learned weighted sums of firing rates of neurons in monkey inferior temporal (IT) cortex accurately predicted human performance. Although previous work led us to expect that IT would outperform V4, we were surprised by the quantitative precision with which simple IT-based linking hypotheses accounted for human behavior. PMID:26424887

  4. Simple Learned Weighted Sums of Inferior Temporal Neuronal Firing Rates Accurately Predict Human Core Object Recognition Performance.

    PubMed

    Majaj, Najib J; Hong, Ha; Solomon, Ethan A; DiCarlo, James J

    2015-09-30

    database of images for evaluating object recognition performance. We used multielectrode arrays to characterize hundreds of neurons in the visual ventral stream of nonhuman primates and measured the object recognition performance of >100 human observers. Remarkably, we found that simple learned weighted sums of firing rates of neurons in monkey inferior temporal (IT) cortex accurately predicted human performance. Although previous work led us to expect that IT would outperform V4, we were surprised by the quantitative precision with which simple IT-based linking hypotheses accounted for human behavior.

  5. Improving a prediction system for oil spills in the Yellow Sea: effect of tides on subtidal flow.

    PubMed

    Kim, Chang-Sin; Cho, Yang-Ki; Choi, Byoung-Ju; Jung, Kyung Tae; You, Sung Hyup

    2013-03-15

    A multi-nested prediction system for the Yellow Sea using drifter trajectory simulations was developed to predict the movements of an oil spill after the MV Hebei Spirit accident. The speeds of the oil spill trajectories predicted by the model without tidal forcing were substantially faster than the observations; however, predictions taking into account the tides, including both tidal cycle and subtidal periods, were satisfactorily improved. Subtidal flow in the simulation without tides was stronger than in that with tides because of reduced frictional effects. Friction induced by tidal stress decelerated the southward subtidal flows driven by northwesterly winter winds along the Korean coast of the Yellow Sea. These results strongly suggest that in order to produce accurate predictions of oil spill trajectories, simulations must include tidal effects, such as variations within a tidal cycle and advections over longer time scales in tide-dominated areas.

  6. Prediction of FV520B Steel Flow Stresses at High Temperature and Strain Rates

    NASA Astrophysics Data System (ADS)

    Han, Xiaolan; Zhao, Shengdun; Zhang, Chenyang; Fan, Shuqin; Xu, Fan

    2015-10-01

    In order to develop reliable constitutive equations for the simulation, the hot deformation behavior of FV520B steel was investigated through isothermal compression tests in a wide range of temperatures from 900 °C to 1100 °C at an interval of 50 °C and strain rate from 0.01 to 10 s-1 on Gleeble-1500D simulator. The effects of temperature and strain rate on deformation behavior were represented by Zener-Holloman parameter in an exponent-type equation of Arrhenius constitutive. The influence of strain was incorporated in the constitutive analysis by material constants expressed as a polynomial function of strain. The constitutive equation (considering the compensation of strain) could precisely predict the flow stress only at strain rate 0.01 s-1 except at the temperatures of 900 °C and 1000 °C, whereas the flow stress predicted by a modified equation (incorporating both the strain and strain rate) demonstrated a well agreement with the experimental data throughout the entire range of temperatures and strain rates. Correlation coefficient (R) of 0.988 and average absolute relative error (AARE) of 5.7% verified the validity of developed equation from statistical analysis, which further confirmed that the modified constitutive equation could accurately predict the flow stress of FV520B steel.

  7. Predicting the natural flow regime: Models for assessing hydrological alteration in streams

    USGS Publications Warehouse

    Carlisle, D.M.; Falcone, J.; Wolock, D.M.; Meador, M.R.; Norris, R.H.

    2010-01-01

    Understanding the extent to which natural streamflow characteristics have been altered is an important consideration for ecological assessments of streams. Assessing hydrologic condition requires that we quantify the attributes of the flow regime that would be expected in the absence of anthropogenic modifications. The objective of this study was to evaluate whether selected streamflow characteristics could be predicted at regional and national scales using geospatial data. Long-term, gaged river basins distributed throughout the contiguous US that had streamflow characteristics representing least disturbed or near pristine conditions were identified. Thirteen metrics of the magnitude, frequency, duration, timing and rate of change of streamflow were calculated using a 20-50 year period of record for each site. We used random forests (RF), a robust statistical modelling approach, to develop models that predicted the value for each streamflow metric using natural watershed characteristics. We compared the performance (i.e. bias and precision) of national- and regional-scale predictive models to that of models based on landscape classifications, including major river basins, ecoregions and hydrologic landscape regions (HLR). For all hydrologic metrics, landscape stratification models produced estimates that were less biased and more precise than a null model that accounted for no natural variability. Predictive models at the national and regional scale performed equally well, and substantially improved predictions of all hydrologic metrics relative to landscape stratification models. Prediction error rates ranged from 15 to 40%, but were 25% for most metrics. We selected three gaged, non-reference sites to illustrate how predictive models could be used to assess hydrologic condition. These examples show how the models accurately estimate predisturbance conditions and are sensitive to changes in streamflow variability associated with long-term land-use change. We also

  8. Computational finite element bone mechanics accurately predicts mechanical competence in the human radius of an elderly population.

    PubMed

    Mueller, Thomas L; Christen, David; Sandercott, Steve; Boyd, Steven K; van Rietbergen, Bert; Eckstein, Felix; Lochmüller, Eva-Maria; Müller, Ralph; van Lenthe, G Harry

    2011-06-01

    High-resolution peripheral quantitative computed tomography (HR-pQCT) is clinically available today and provides a non-invasive measure of 3D bone geometry and micro-architecture with unprecedented detail. In combination with microarchitectural finite element (μFE) models it can be used to determine bone strength using a strain-based failure criterion. Yet, images from only a relatively small part of the radius are acquired and it is not known whether the region recommended for clinical measurements does predict forearm fracture load best. Furthermore, it is questionable whether the currently used failure criterion is optimal because of improvements in image resolution, changes in the clinically measured volume of interest, and because the failure criterion depends on the amount of bone present. Hence, we hypothesized that bone strength estimates would improve by measuring a region closer to the subchondral plate, and by defining a failure criterion that would be independent of the measured volume of interest. To answer our hypotheses, 20% of the distal forearm length from 100 cadaveric but intact human forearms was measured using HR-pQCT. μFE bone strength was analyzed for different subvolumes, as well as for the entire 20% of the distal radius length. Specifically, failure criteria were developed that provided accurate estimates of bone strength as assessed experimentally. It was shown that distal volumes were better in predicting bone strength than more proximal ones. Clinically speaking, this would argue to move the volume of interest for the HR-pQCT measurements even more distally than currently recommended by the manufacturer. Furthermore, new parameter settings using the strain-based failure criterion are presented providing better accuracy for bone strength estimates.

  9. Numerical prediction of turbulent flows in dump diffusers

    NASA Astrophysics Data System (ADS)

    Ando, Yasunori; Kawai, Masafumi; Sato, Yukinori; Toh, Hidemi

    1986-12-01

    A finite-volume calculation method for the solution of two-dimensional incompressible time-averaged Navier-Stokes equation in a general curvilinear coordinate system is presented. The main calculation algorithm of the method is an extension of the SIMPLE algorithm to present the governing equations based on curvilinear coordinates, maintaining the Cartesian velocity components as dependent variables. The standard k-epsilon turbulence model is used for closure of the Reynolds equation. This method is applied to calculation of turbulent flows in two-dimensional and axisymmetrical dump diffusers with uniform and distorted inlet velocity profiles. General flow pattern and velocity distribution are successfully predicted and the results show good agreement with experimental data, especially when using the QUICKER scheme for convection terms approximation. Pressure loss can also be predicted using the fine grid, but improvement must be achieved in the computational method to be able to predict pressure loss with moderate grid. The treatment of the pressure correction equation in general curvilinear coordinates employed in this work enhances the stability and robustness of calculation.

  10. A Support Vector Machine model for the prediction of proteotypic peptides for accurate mass and time proteomics

    SciTech Connect

    Webb-Robertson, Bobbie-Jo M.; Cannon, William R.; Oehmen, Christopher S.; Shah, Anuj R.; Gurumoorthi, Vidhya; Lipton, Mary S.; Waters, Katrina M.

    2008-07-01

    Motivation: The standard approach to identifying peptides based on accurate mass and elution time (AMT) compares these profiles obtained from a high resolution mass spectrometer to a database of peptides previously identified from tandem mass spectrometry (MS/MS) studies. It would be advantageous, with respect to both accuracy and cost, to only search for those peptides that are detectable by MS (proteotypic). Results: We present a Support Vector Machine (SVM) model that uses a simple descriptor space based on 35 properties of amino acid content, charge, hydrophilicity, and polarity for the quantitative prediction of proteotypic peptides. Using three independently derived AMT databases (Shewanella oneidensis, Salmonella typhimurium, Yersinia pestis) for training and validation within and across species, the SVM resulted in an average accuracy measure of ~0.8 with a standard deviation of less than 0.025. Furthermore, we demonstrate that these results are achievable with a small set of 12 variables and can achieve high proteome coverage. Availability: http://omics.pnl.gov/software/STEPP.php

  11. Coupled melt flow and thermal stress predictions for Czochralski crystal growth

    SciTech Connect

    Zou, Y.F.; Zhang, H.; Prasad, V.

    1995-12-31

    A coupled finite volume-finite element algorithm is developed to simulate the melt flows and predict the temperature distributions and thermal stresses in the Czochralski grown crystals. The computer model employs a multizone adaptive grid generation scheme together with curvilinear finite column discretization (MASTRAPP) to predict the transport phenomena associated with the crystal growth processes as well as the nonplanar melt/crystal interface shape and its dynamics (Zhang and Prasad, 1995a). The MASTRAPP has proven to be a robust and efficient scheme for the problems involving moving interfaces and free surfaces. Thermal stresses in the crystal are obtained by using a commercial finite element code, ALGOR, that uses the curvilinear mesh generated by the MASTRAPP. The numerical results show that the melt flows have a strong influence on thermal stresses in the crystal near the melt/crystal interface, and hence, melt convection must be included in the computer model for accurate stress predictions. The predicted stress phenomena agrees qualitatively with the report results.

  12. Correlation for the Prediction of Flow Boiling Heat Transfer in Small Diameter Tubes

    NASA Astrophysics Data System (ADS)

    Miyata, Kazushi; Mori, Hideo; Hamamoto, Yoshinori

    The objective of the present study is to develop a correlation applicable to a prediction of an axially local heat transfer coefficient in flow boiling within small diameter tubes. From experimental data of authors obtained previously, it was found that, for the accurate prediction of the heat transfer in small diameter tubes, it was necessary to evaluate precisely the contribution of evaporation heat transfer of thin liquid film around vapor plugs in slug flow, adding to the forced convection heat transfer and nucleate boiling heat transfer. There are, however, only conventional heat transfer correlations which consider any two of the three contributions; forced convection and nucleate boiling in most cases. In this study, a new correlation considering all of three contributions was developed based on data of R 410A by authors and data of other Freons, water and CO2 by other researchers. In the new correlation, the liquid film evaporation heat transfer is evaluated using liquid film thickness correlated with the Capillary number, the forced convection heat transfer is calculated by use of the Dittus-Boelter correlation and the Lockhart-Martinelli parameter, and the nucleate boiling heat transfer is predicted from the Stephan-Abdelsalam correlation with the suppression factor. The new correlation showed higher prediction performance compared with conventional heat transfer correlations.

  13. High IFIT1 expression predicts improved clinical outcome, and IFIT1 along with MGMT more accurately predicts prognosis in newly diagnosed glioblastoma.

    PubMed

    Zhang, Jin-Feng; Chen, Yao; Lin, Guo-Shi; Zhang, Jian-Dong; Tang, Wen-Long; Huang, Jian-Huang; Chen, Jin-Shou; Wang, Xing-Fu; Lin, Zhi-Xiong

    2016-06-01

    Interferon-induced protein with tetratricopeptide repeat 1 (IFIT1) plays a key role in growth suppression and apoptosis promotion in cancer cells. Interferon was reported to induce the expression of IFIT1 and inhibit the expression of O-6-methylguanine-DNA methyltransferase (MGMT).This study aimed to investigate the expression of IFIT1, the correlation between IFIT1 and MGMT, and their impact on the clinical outcome in newly diagnosed glioblastoma. The expression of IFIT1 and MGMT and their correlation were investigated in the tumor tissues from 70 patients with newly diagnosed glioblastoma. The effects on progression-free survival and overall survival were evaluated. Of 70 cases, 57 (81.4%) tissue samples showed high expression of IFIT1 by immunostaining. The χ(2) test indicated that the expression of IFIT1 and MGMT was negatively correlated (r = -0.288, P = .016). Univariate and multivariate analyses confirmed high IFIT1 expression as a favorable prognostic indicator for progression-free survival (P = .005 and .017) and overall survival (P = .001 and .001), respectively. Patients with 2 favorable factors (high IFIT1 and low MGMT) had an improved prognosis as compared with others. The results demonstrated significantly increased expression of IFIT1 in newly diagnosed glioblastoma tissue. The negative correlation between IFIT1 and MGMT expression may be triggered by interferon. High IFIT1 can be a predictive biomarker of favorable clinical outcome, and IFIT1 along with MGMT more accurately predicts prognosis in newly diagnosed glioblastoma. PMID:26980050

  14. USM3D Predictions of Supersonic Nozzle Flow

    NASA Technical Reports Server (NTRS)

    Carter, Melissa B.; Elmiligui, Alaa A.; Campbell, Richard L.; Nayani, Sudheer N.

    2014-01-01

    This study focused on the NASA Tetrahedral Unstructured Software System CFD code (USM3D) capability to predict supersonic plume flow. Previous studies, published in 2004 and 2009, investigated USM3D's results versus historical experimental data. This current study continued that comparison however focusing on the use of the volume souring to capture the shear layers and internal shock structure of the plume. This study was conducted using two benchmark axisymmetric supersonic jet experimental data sets. The study showed that with the use of volume sourcing, USM3D was able to capture and model a jet plume's shear layer and internal shock structure.

  15. Prediction of Undsteady Flows in Turbomachinery Using the Linearized Euler Equations on Deforming Grids

    NASA Technical Reports Server (NTRS)

    Clark, William S.; Hall, Kenneth C.

    1994-01-01

    A linearized Euler solver for calculating unsteady flows in turbomachinery blade rows due to both incident gusts and blade motion is presented. The model accounts for blade loading, blade geometry, shock motion, and wake motion. Assuming that the unsteadiness in the flow is small relative to the nonlinear mean solution, the unsteady Euler equations can be linearized about the mean flow. This yields a set of linear variable coefficient equations that describe the small amplitude harmonic motion of the fluid. These linear equations are then discretized on a computational grid and solved using standard numerical techniques. For transonic flows, however, one must use a linear discretization which is a conservative linearization of the non-linear discretized Euler equations to ensure that shock impulse loads are accurately captured. Other important features of this analysis include a continuously deforming grid which eliminates extrapolation errors and hence, increases accuracy, and a new numerically exact, nonreflecting far-field boundary condition treatment based on an eigenanalysis of the discretized equations. Computational results are presented which demonstrate the computational accuracy and efficiency of the method and demonstrate the effectiveness of the deforming grid, far-field nonreflecting boundary conditions, and shock capturing techniques. A comparison of the present unsteady flow predictions to other numerical, semi-analytical, and experimental methods shows excellent agreement. In addition, the linearized Euler method presented requires one or two orders-of-magnitude less computational time than traditional time marching techniques making the present method a viable design tool for aeroelastic analyses.

  16. Monthly to seasonal low flow prediction: statistical versus dynamical models

    NASA Astrophysics Data System (ADS)

    Ionita-Scholz, Monica; Klein, Bastian; Meissner, Dennis; Rademacher, Silke

    2016-04-01

    While the societal and economical impacts of floods are well documented and assessable, the impacts of lows flows are less studied and sometimes overlooked. For example, over the western part of Europe, due to intense inland waterway transportation, the economical loses due to low flows are often similar compared to the ones due to floods. In general, the low flow aspect has the tendency to be underestimated by the scientific community. One of the best examples in this respect is the facts that at European level most of the countries have an (early) flood alert system, but in many cases no real information regarding the development, evolution and impacts of droughts. Low flows, occurring during dry periods, may result in several types of problems to society and economy: e.g. lack of water for drinking, irrigation, industrial use and power production, deterioration of water quality, inland waterway transport, agriculture, tourism, issuing and renewing waste disposal permits, and for assessing the impact of prolonged drought on aquatic ecosystems. As such, the ever-increasing demand on water resources calls for better a management, understanding and prediction of the water deficit situation and for more reliable and extended studies regarding the evolution of the low flow situations. In order to find an optimized monthly to seasonal forecast procedure for the German waterways, the Federal Institute of Hydrology (BfG) is exploring multiple approaches at the moment. On the one hand, based on the operational short- to medium-range forecasting chain, existing hydrological models are forced with two different hydro-meteorological inputs: (i) resampled historical meteorology generated by the Ensemble Streamflow Prediction approach and (ii) ensemble (re-) forecasts of ECMWF's global coupled ocean-atmosphere general circulation model, which have to be downscaled and bias corrected before feeding the hydrological models. As a second approach BfG evaluates in cooperation with

  17. Dehumidification: Prediction of Condensate Flow Rate for Plate-Fin Tube Heat Exchangers Using the Latent j Factor

    SciTech Connect

    Baxter, V.D.; Chen, D.T.; Conklin, J.C.

    1999-03-15

    Condensate flow rate is an important factor in designing dehumidifiers or evaporators. In this paper, the latentj fimtor is used to analyze the dehumidification performance of two plate-fin tube heat exchangers. This latent j factor, analogous to the total j factor, is a flmction of the mass transfa coefllcient, the volumetric air flow rate, and the Schmidt number. This latent j factor did predict condensate flow rate more directly and accurately than any other sensiblej factor method. The Iatentj factor has been used in the present study because the sensible j factor correlations presented in the literature failed to predict the condensate flow rate at high Reynolds numbers. Results show that the latent j i%ctor em be simply correlated as a fhnction of the Reynolds number based on the tube outside diameter and number of rows of the heat exchanger.

  18. Introduction: Prediction of F-16XL Flight Flow Physics

    NASA Technical Reports Server (NTRS)

    Lamar, John E.

    2009-01-01

    This special section is the result of fruitful endeavors by an international group of researchers in industry, government laboratories and university-led efforts to improve the technology readiness level of their CFD solvers through comparisons with flight data collected on the F-16XL-1 aircraft at a variety of test conditions. These 1996 flight data were documented and detailed the flight-flow physics of this aircraft through surface tufts and pressures, boundary-layer rakes and skin-friction measurements. The flight project was called the Cranked Wing Aerodynamics Project (CAWAP), due to its leading-edge sweep crank (70 degrees inboard, 50 degrees outboard), and served as a basis for the International comparisons to be made, called CAWAPI. This highly focused effort was one of two vortical flow studies facilitated by the NATO Research and Technology Organization through its Applied Vehicle Panel with a title of Understanding and Modeling Vortical Flows to Improve the Technology Readiness Level for Military Aircraft. It was given a task group number of AVT-113 and had an official start date of Spring 2003. The companion part of this task group dealt with fundamentals of vortical flow from both an experimental and numerical perspective on an analytically describable 65 degree delta-wing model for which much surface pressure data had already been measured at NASA Langley Research Center at a variety of Mach and Reynolds numbers and is called the Vortex Flow Experiment - 2 (VFE-2). These two parts or facets helped one another in understanding the predictions and data that had been or were being collected.

  19. Evaluating the use of high-resolution numerical weather forecast for debris flow prediction.

    NASA Astrophysics Data System (ADS)

    Nikolopoulos, Efthymios I.; Bartsotas, Nikolaos S.; Borga, Marco; Kallos, George

    2015-04-01

    The sudden occurrence combined with the high destructive power of debris flows pose a significant threat to human life and infrastructures. Therefore, developing early warning procedures for the mitigation of debris flows risk is of great economical and societal importance. Given that rainfall is the predominant factor controlling debris flow triggering, it is indisputable that development of effective debris flows warning procedures requires accurate knowledge of the properties (e.g. duration, intensity) of the triggering rainfall. Moreover, efficient and timely response of emergency operations depends highly on the lead-time provided by the warning systems. Currently, the majority of early warning systems for debris flows are based on nowcasting procedures. While the latter may be successful in predicting the hazard, they provide warnings with a relatively short lead-time (~6h). Increasing the lead-time is necessary in order to improve the pre-incident operations and communication of the emergency, thus coupling warning systems with weather forecasting is essential for advancing early warning procedures. In this work we evaluate the potential of using high-resolution (1km) rainfall fields forecasted with a state-of-the-art numerical weather prediction model (RAMS/ICLAMS), in order to predict the occurrence of debris flows. Analysis is focused over the Upper Adige region, Northeast Italy, an area where debris flows are frequent. Seven storm events that generated a large number (>80) of debris flows during the period 2007-2012 are analyzed. Radar-based rainfall estimates, available from the operational C-band radar located at Mt Macaion, are used as the reference to evaluate the forecasted rainfall fields. Evaluation is mainly focused on assessing the error in forecasted rainfall properties (magnitude, duration) and the correlation in space and time with the reference field. Results show that the forecasted rainfall fields captured very well the magnitude and

  20. Pressure drop and thrust predictions for transonic micronozzle flows

    NASA Astrophysics Data System (ADS)

    Gomez, J.; Groll, R.

    2016-02-01

    In this paper, the expansion of xenon, argon, krypton, and neon gases through a Laval nozzle is studied experimentally and numerically. The pressurized gases are accelerated through the nozzle into a vacuum chamber in an attempt to simulate the operating conditions of a cold-gas thruster for attitude control of a micro-satellite. The gases are evaluated at several mass flow rates ranging between 0.178 mg/s and 3.568 mg/s. The Re numbers are low (8-256) and the estimated values of Kn number lie between 0.33 and 0.02 (transition and slip-flow regime). Direct Simulation Monte Carlo (DSMC) and continuum-based simulations with a no-slip boundary condition are performed. The DSMC and the experimental results show good agreement in the range Kn > 0.1, while the Navier-Stokes results describe the experimental data more accurately for Kn < 0.05. Comparison between the experimental and Navier-Stokes results shows high deviations at the lower mass flow rates and higher Kn numbers. A relation describing the deviation of the pressure drop through the nozzle as a function of Kn is obtained. For gases with small collision cross sections, the experimental pressure results deviate more strongly from the no-slip assumption. From the analysis of the developed function, it is possible to correct the pressure results for the studied gases, both in the slip-flow and transition regimes, with four gas-independent accommodation coefficients. The thrust delivered by the cold-gas thruster and the specific impulse is determined based on the numerical results. Furthermore, an increase of the thickness of the viscous boundary layer through the diffuser of the micronozzle is observed. This results in a shock-less decrease of the Mach number and the flow velocity, which penalizes thrust efficiency. The negative effect of the viscous boundary layer on thrust efficiency can be lowered through higher values of Re and a reduction of the diffuser length.

  1. A Systematic Review of Predictions of Survival in Palliative Care: How Accurate Are Clinicians and Who Are the Experts?

    PubMed Central

    Harris, Adam; Harries, Priscilla

    2016-01-01

    overall accuracy being reported. Data were extracted using a standardised tool, by one reviewer, which could have introduced bias. Devising search terms for prognostic studies is challenging. Every attempt was made to devise search terms that were sufficiently sensitive to detect all prognostic studies; however, it remains possible that some studies were not identified. Conclusion Studies of prognostic accuracy in palliative care are heterogeneous, but the evidence suggests that clinicians’ predictions are frequently inaccurate. No sub-group of clinicians was consistently shown to be more accurate than any other. Implications of Key Findings Further research is needed to understand how clinical predictions are formulated and how their accuracy can be improved. PMID:27560380

  2. Flow discharge prediction in compound channels using linear genetic programming

    NASA Astrophysics Data System (ADS)

    Azamathulla, H. Md.; Zahiri, A.

    2012-08-01

    SummaryFlow discharge determination in rivers is one of the key elements in mathematical modelling in the design of river engineering projects. Because of the inundation of floodplains and sudden changes in river geometry, flow resistance equations are not applicable for compound channels. Therefore, many approaches have been developed for modification of flow discharge computations. Most of these methods have satisfactory results only in laboratory flumes. Due to the ability to model complex phenomena, the artificial intelligence methods have recently been employed for wide applications in various fields of water engineering. Linear genetic programming (LGP), a branch of artificial intelligence methods, is able to optimise the model structure and its components and to derive an explicit equation based on the variables of the phenomena. In this paper, a precise dimensionless equation has been derived for prediction of flood discharge using LGP. The proposed model was developed using published data compiled for stage-discharge data sets for 394 laboratories, and field of 30 compound channels. The results indicate that the LGP model has a better performance than the existing models.

  3. Predictability of low flow - An assessment with simulation experiments

    NASA Astrophysics Data System (ADS)

    Staudinger, Maria; Seibert, Jan

    2014-11-01

    Since the extreme summer of 2003 the importance of early drought warning has become increasingly recognized even in water-rich countries such as Switzerland. Spring 2011 illustrated drought conditions in Switzerland again, which are expected to become more frequent in the future. Two fundamental questions related to drought early warning are: (1) How long before a hydrological drought occurs can it be predicted? (2) How long are initial conditions important for streamflow simulations? To address these questions, we assessed the relative importance of the current hydrological state and weather during the prediction period. Ensemble streamflow prediction (ESP) and reverse ESP (ESPrev) experiments were performed with the conceptual catchment model, HBV, for 21 Swiss catchments. The relative importance of the initial hydrological state and weather during the prediction period was evaluated by comparing the simulations of both experiments to a common reference simulation. To further distinguish between effects of weather and catchment properties, a catchment relaxation time was calculated using temporally constant average meteorological input. The relative importance of the initial conditions varied with the start of the simulation. The maximum detectable influences of initial conditions ranged from 50 days to at least a year. Drier initial conditions of soil moisture and groundwater as well as more initial snow resulted in longer influences of initial conditions. The catchment relaxation varied seasonally for higher elevation catchments, but remained constant for lower catchments, which indicates the importance of snow for streamflow predictability. Longer persistence seemed to also stem from larger groundwater storages in mountainous catchments, which may motivate a reconsideration of the sensitivity of these catchments to low flows in a changing climate.

  4. Competitive autocatalytic reactions in chaotic flows with diffusion: Prediction using finite-time Lyapunov exponents

    NASA Astrophysics Data System (ADS)

    Schlick, Conor P.; Umbanhowar, Paul B.; Ottino, Julio M.; Lueptow, Richard M.

    2014-03-01

    We investigate chaotic advection and diffusion in autocatalytic reactions for time-periodic sine flow computationally using a mapping method with operator splitting. We specifically consider three different autocatalytic reaction schemes: a single autocatalytic reaction, competitive autocatalytic reactions, which can provide insight into problems of chiral symmetry breaking and homochirality, and competitive autocatalytic reactions with recycling. In competitive autocatalytic reactions, species B and C both undergo an autocatalytic reaction with species A such that A +B→2B and A +C→2C. Small amounts of initially spatially localized B and C and a large amount of spatially homogeneous A are advected by the velocity field, diffuse, and react until A is completely consumed and only B and C remain. We find that local finite-time Lyapunov exponents (FTLEs) can accurately predict the final average concentrations of B and C after the reaction completes. The species that starts in the region with the larger FTLE has, with high probability, the larger average concentration at the end of the reaction. If B and C start in regions with similar FTLEs, their average concentrations at the end of the reaction will also be similar. When a recycling reaction is added, the system evolves towards a single species state, with the FTLE often being useful in predicting which species fills the entire domain and which is depleted. The FTLE approach is also demonstrated for competitive autocatalytic reactions in journal bearing flow, an experimentally realizable flow that generates chaotic dynamics.

  5. Competitive autocatalytic reactions in chaotic flows with diffusion: prediction using finite-time Lyapunov exponents.

    PubMed

    Schlick, Conor P; Umbanhowar, Paul B; Ottino, Julio M; Lueptow, Richard M

    2014-03-01

    We investigate chaotic advection and diffusion in autocatalytic reactions for time-periodic sine flow computationally using a mapping method with operator splitting. We specifically consider three different autocatalytic reaction schemes: a single autocatalytic reaction, competitive autocatalytic reactions, which can provide insight into problems of chiral symmetry breaking and homochirality, and competitive autocatalytic reactions with recycling. In competitive autocatalytic reactions, species B and C both undergo an autocatalytic reaction with species A such that [Formula: see text] and [Formula: see text]. Small amounts of initially spatially localized B and C and a large amount of spatially homogeneous A are advected by the velocity field, diffuse, and react until A is completely consumed and only B and C remain. We find that local finite-time Lyapunov exponents (FTLEs) can accurately predict the final average concentrations of B and C after the reaction completes. The species that starts in the region with the larger FTLE has, with high probability, the larger average concentration at the end of the reaction. If B and C start in regions with similar FTLEs, their average concentrations at the end of the reaction will also be similar. When a recycling reaction is added, the system evolves towards a single species state, with the FTLE often being useful in predicting which species fills the entire domain and which is depleted. The FTLE approach is also demonstrated for competitive autocatalytic reactions in journal bearing flow, an experimentally realizable flow that generates chaotic dynamics.

  6. Competitive autocatalytic reactions in chaotic flows with diffusion: Prediction using finite-time Lyapunov exponents

    SciTech Connect

    Schlick, Conor P.; Umbanhowar, Paul B.; Ottino, Julio M.; Lueptow, Richard M.

    2014-03-15

    We investigate chaotic advection and diffusion in autocatalytic reactions for time-periodic sine flow computationally using a mapping method with operator splitting. We specifically consider three different autocatalytic reaction schemes: a single autocatalytic reaction, competitive autocatalytic reactions, which can provide insight into problems of chiral symmetry breaking and homochirality, and competitive autocatalytic reactions with recycling. In competitive autocatalytic reactions, species B and C both undergo an autocatalytic reaction with species A such that A+B→2B and A+C→2C. Small amounts of initially spatially localized B and C and a large amount of spatially homogeneous A are advected by the velocity field, diffuse, and react until A is completely consumed and only B and C remain. We find that local finite-time Lyapunov exponents (FTLEs) can accurately predict the final average concentrations of B and C after the reaction completes. The species that starts in the region with the larger FTLE has, with high probability, the larger average concentration at the end of the reaction. If B and C start in regions with similar FTLEs, their average concentrations at the end of the reaction will also be similar. When a recycling reaction is added, the system evolves towards a single species state, with the FTLE often being useful in predicting which species fills the entire domain and which is depleted. The FTLE approach is also demonstrated for competitive autocatalytic reactions in journal bearing flow, an experimentally realizable flow that generates chaotic dynamics.

  7. Prediction of modeled velopharyngeal orifice areas during steady flow conditions and during aerodynamic simulation of voiceless stop consonants.

    PubMed

    Smith, B E; Weinberg, B

    1982-07-01

    Results of a small number of studies (Warren and DuBois, 1964; Lubker, 1969; Smith and Weinberg, 1980; Horii and Lang, 1981) have led to expression of divergent views concerning the accuracy of modeled velopharyngeal orifice area estimates obtained on the basis of hydrokinetic principles. In this work, the hydrokinetic equation (Warren and DuBois, 1964) was subjected to experimentation: (1) in which flow rates through a vocal tract model were not varied and (2) in which flow rates were varied to simulate pressure/flow events found during voiceless, stop consonant production. With consideration given to instrumental and procedural factors, results indicated that accurate estimates of modeled velopharyngeal orifice areas can be obtained during steady flow conditions and during alternating flow conditions when measurements are made at airflow peaks. Results were interpreted to provide strong support for clinical and research use of the hydrokinetic equation to predict velopharyngeal orifice areas during stop consonant production.

  8. Prediction of modeled velopharyngeal orifice areas during steady flow conditions and during aerodynamic simulation of voiceless stop consonants.

    PubMed

    Smith, B E; Weinberg, B

    1982-07-01

    Results of a small number of studies (Warren and DuBois, 1964; Lubker, 1969; Smith and Weinberg, 1980; Horii and Lang, 1981) have led to expression of divergent views concerning the accuracy of modeled velopharyngeal orifice area estimates obtained on the basis of hydrokinetic principles. In this work, the hydrokinetic equation (Warren and DuBois, 1964) was subjected to experimentation: (1) in which flow rates through a vocal tract model were not varied and (2) in which flow rates were varied to simulate pressure/flow events found during voiceless, stop consonant production. With consideration given to instrumental and procedural factors, results indicated that accurate estimates of modeled velopharyngeal orifice areas can be obtained during steady flow conditions and during alternating flow conditions when measurements are made at airflow peaks. Results were interpreted to provide strong support for clinical and research use of the hydrokinetic equation to predict velopharyngeal orifice areas during stop consonant production. PMID:6956460

  9. Classification and flow prediction in a data-scarce watershed of the Equatorial Nile region

    NASA Astrophysics Data System (ADS)

    Kileshye Onema, J.-M.; Taigbenu, A.; Ndiritu, J.

    2011-04-01

    Continuous developments and investigations in flow prediction are of interest in watershed hydrology especially where watercourses are poorly gauged and data are scarce like in most parts of Africa. Thus, this paper reports on two approaches to generate local monthly runoff of the data-scarce Semliki watershed. The Semliki River is part of the upper drainage of the Albert Nile. With an average annual local runoff of 4.622 km3, the Semliki watershed contributes up to 20% of the flows of the White Nile. The watershed was sub-divided in 21 subcatchments (S3 to S23); eight physiographic attributes from remotely sensed acquired datasets and limited ground information were generated for each subcatchments and used to forecast monthly volumes. One ordination technique, the Principal Component Analysis (PCA) and the tree clustering analysis of the landform attributes was performed to study the data structure and spot physiographic similarities between subcatchments. The PCA revealed the existence of two major groups of subcatchments. Multi-linear and polynomial regressions were the two modeling approaches used to predict the long-term monthly mean of discharges for the two types of subcatchments identified in the Semliki watershed. The ranges of multiple R, the multiple R2, and the adjusted R2 for the multi-linear and the polynomial models were, respectively 0.96-0.99; 0.93-0.99 and 0.92-0.99. The linearity assumption provided less accurate predictions.

  10. Flow of variably fluidized granular masses across three-dimensional terrain 2. Numerical predictions and experimental tests

    USGS Publications Warehouse

    Denlinger, R.P.; Iverson, R.M.

    2001-01-01

    Numerical solutions of the equations describing flow of variably fluidized Coulomb mixtures predict key features of dry granular avalanches and water-saturated debris flows measured in physical experiments. These features include time-dependent speeds, depths, and widths of flows as well as the geometry of resulting deposits. Threedimensional (3-D) boundary surfaces strongly influence flow dynamics because transverse shearing and cross-stream momentum transport occur where topography obstructs or redirects motion. Consequent energy dissipation can cause local deceleration and deposition, even on steep slopes. Velocities of surge fronts and other discontinuities that develop as flows cross 3-D terrain are predicted accurately by using a Riemann solution algorithm. The algorithm employs a gravity wave speed that accounts for different intensities of lateral stress transfer in regions of extending and compressing flow and in regions with different degrees of fluidization. Field observations and experiments indicate that flows in which fluid plays a significant role typically have high-friction margins with weaker interiors partly fluidized by pore pressure. Interaction of the strong perimeter and weak interior produces relatively steep-sided, flat-topped deposits. To simulate these effects, we compute pore pressure distributions using an advection-diffusion model with enhanced diffusivity near flow margins. Although challenges remain in evaluating pore pressure distributions in diverse geophysical flows, Riemann solutions of the depthaveraged 3-D Coulomb mixture equations provide a powerful tool for interpreting and predicting flow behavior. They provide a means of modeling debris flows, rock avalanches, pyroclastic flows, and related phenomena without invoking and calibrating Theological parameters that have questionable physical significance.

  11. Sensory prediction on a whiskered robot: a tactile analogy to "optical flow".

    PubMed

    Schroeder, Christopher L; Hartmann, Mitra J Z

    2012-01-01

    When an animal moves an array of sensors (e.g., the hand, the eye) through the environment, spatial and temporal gradients of sensory data are related by the velocity of the moving sensory array. In vision, the relationship between spatial and temporal brightness gradients is quantified in the "optical flow" equation. In the present work, we suggest an analog to optical flow for the rodent vibrissal (whisker) array, in which the perceptual intensity that "flows" over the array is bending moment. Changes in bending moment are directly related to radial object distance, defined as the distance between the base of a whisker and the point of contact with the object. Using both simulations and a 1×5 array (row) of artificial whiskers, we demonstrate that local object curvature can be estimated based on differences in radial distance across the array. We then develop two algorithms, both based on tactile flow, to predict the future contact points that will be obtained as the whisker array translates along the object. The translation of the robotic whisker array represents the rat's head velocity. The first algorithm uses a calculation of the local object slope, while the second uses a calculation of the local object curvature. Both algorithms successfully predict future contact points for simple surfaces. The algorithm based on curvature was found to more accurately predict future contact points as surfaces became more irregular. We quantify the inter-related effects of whisker spacing and the object's spatial frequencies, and examine the issues that arise in the presence of real-world noise, friction, and slip.

  12. On kinematics and flow velocity prediction in step-pool channels

    NASA Astrophysics Data System (ADS)

    D'Agostino, V.; Michelini, T.

    2015-06-01

    This paper verifies methods for the prediction of mean flow velocity at the reach scale in mountain streams, investigating the kinematics of a series of two small-scale artificial step-pool sequences and a transitional reach between plane-bed and step-pool under well-controlled hydraulic conditions, and improving the estimation of the energy expenditure between the step crest and the downstream pool. Experimental data were collected using three fish ladder reaches with slopes between 2.6 and 10%. Four types of field measurements were conducted: topographical surveys to extract the thalweg profiles and cross-sectional geometry of reference cross sections; grain size analyses of the bed surface; steady state runs with a given flow rate (0.005-0.234 m3/s), and surveying of the water profile in the most significant cross sections. The following main conclusions were reached: (i) the dominance of spill resistance at the lowest discharge (pool water depth-step height ratios of 0.4) causes primary dimensionless head losses of up to 80%, and these losses progressively decrease to approximately 40% when the water discharge and related pool water depth submerge the upstream step height. A specific predictive equation for the head loss was calibrated and then verified via data from the Rio Cordon. (ii) The verification of literature-sourced equations to predict the reach-averaged flow velocity provided suitable results for several of these equations indicating that the use of a specific step-pool equation does not appear to be crucial to achieving accurate predictions.

  13. Variably-saturated flow in large weighing lysimeters under dry conditions: inverse and predictive modeling

    NASA Astrophysics Data System (ADS)

    Iden, Sascha; Reineke, Daniela; Koonce, Jeremy; Berli, Markus; Durner, Wolfgang

    2015-04-01

    A reliable quantification of the soil water balance in semi-arid regions requires an accurate determination of bare soil evaporation. Modeling of soil water movement in relatively dry soils and the quantitative prediction of evaporation rates and groundwater recharge pose considerable challenges in these regions. Actual evaporation from dry soil cannot be predicted without detailed knowledge of the complex interplay between liquid, vapor and heat flow and soil hydraulic properties exert a strong influence on evaporation rates during stage-two evaporation. We have analyzed data from the SEPHAS lysimeter facility in Boulder City (NV) which was installed to investigate the near-surface processes of water and energy exchange in desert environments. The scientific instrumentation consists of 152 sensors per Lysimeter which measured soil temperature, soil water content, and soil water potential. Data from three weighing lysimeters (3 m long, surface area 4 m2) were used to identifiy effective soil hydraulic properties of the disturbed soil monoliths by inverse modeling with the Richards equation assuming isothermal flow conditions. Results indicate that the observed soil water content in 8 different soil depths can be well matched for all three lysimeters and that the effective soil hydraulic properties of the three lysimeters agree well. These results could only be obtained with a flexible model of the soil hydraulic properties which guaranteed physical plausibility of water retention towards complete dryness and accounted for capillary, film and isothermal vapor flow. Conversely, flow models using traditional parameterizations of the soil hydraulic properties were not able to match the observed evaporation fluxes and water contents. After identifying the system properties by inverse modeling, we checked the possibility to forecast evaporation rates by running a fully coupled water, heat and vapor flow model which solved the energy balance of the soil surface. In these

  14. A nonlinear modeling approach using weighted piecewise series and its applications to predict unsteady flows

    NASA Astrophysics Data System (ADS)

    Yao, Weigang; Liou, Meng-Sing

    2016-08-01

    To preserve nonlinearity of a full-order system over a range of parameters of interest, we propose an accurate and robust nonlinear modeling approach by assembling a set of piecewise linear local solutions expanded about some sampling states. The work by Rewienski and White [1] on micromachined devices inspired our use of piecewise linear local solutions to study nonlinear unsteady aerodynamics. These local approximations are assembled via nonlinear weights of radial basis functions. The efficacy of the proposed procedure is validated for a two-dimensional airfoil moving with different pitching motions, specifically AGARD's CT2 and CT5 problems [27], in which the flows exhibit different nonlinear behaviors. Furthermore, application of the developed aerodynamic model to a two-dimensional aero-elastic system proves the approach is capable of predicting limit cycle oscillations (LCOs) by using AGARD's CT6 [28] as a benchmark test. All results, based on inviscid solutions, confirm that our nonlinear model is stable and accurate, against the full model solutions and measurements, and for predicting not only aerodynamic forces but also detailed flowfields. Moreover, the model is robust for inputs that considerably depart from the base trajectory in form and magnitude. This modeling provides a very efficient way for predicting unsteady flowfields with varying parameters because it needs only a tiny fraction of the cost of a full-order modeling for each new condition-the more cases studied, the more savings rendered. Hence, the present approach is especially useful for parametric studies, such as in the case of design optimization and exploration of flow phenomena.

  15. Prediction of jet flows from the axisymmetric supersonic nozzle

    NASA Astrophysics Data System (ADS)

    Liu, Y.; Kendall, M. A. F.; Costigan, G.; Bellhouse, B. J.

    This study is motivated by the authors' interest in developing a needle-free powdered vaccine delivery device, the Epidermal Powdered Injection system(EPI). The behaviour of a supersonic jet, which accelerates powdered vaccines in micro-form to a sufficient momentum to penetrate the outer layer of human skin or mucosal tissue, is therefore of great importance. In this paper, a well established Modified Implicit Flux Vector Splitting (MIFVS) solver for the Navier-Stokes equations is extended to numerically study the transient supersonic jet flows of interest. A low Reynolds number k-ɛ turbulence model, with the compressibility effect considered, is integrated into MIFVS solver to the prediction of the turbulent structures and interactions with inherent shock systems. The results for the NASA validation case NPARC, Contoured Shock Tube and Venturi of EPI system are discussed.

  16. Predicting the stability of a compressible periodic parallel jet flow

    NASA Technical Reports Server (NTRS)

    Miles, Jeffrey H.

    1996-01-01

    It is known that mixing enhancement in compressible free shear layer flows with high convective Mach numbers is difficult. One design strategy to get around this is to use multiple nozzles. Extrapolating this design concept in a one dimensional manner, one arrives at an array of parallel rectangular nozzles where the smaller dimension is omega and the longer dimension, b, is taken to be infinite. In this paper, the feasibility of predicting the stability of this type of compressible periodic parallel jet flow is discussed. The problem is treated using Floquet-Bloch theory. Numerical solutions to this eigenvalue problem are presented. For the case presented, the interjet spacing, s, was selected so that s/omega =2.23. Typical plots of the eigenvalue and stability curves are presented. Results obtained for a range of convective Mach numbers from 3 to 5 show growth rates omega(sub i)=kc(sub i)/2 range from 0.25 to 0.29. These results indicate that coherent two-dimensional structures can occur without difficulty in multiple parallel periodic jet nozzles and that shear layer mixing should occur with this type of nozzle design.

  17. Reducing the Need for Accurate Stream Flow Forecasting for Water Supply Planning by Augmenting Reservoir Operations with Seawater Desalination and Wastewater Recycling

    NASA Astrophysics Data System (ADS)

    Bhushan, R.; Ng, T. L.

    2014-12-01

    Accurate stream flow forecasts are critical for reservoir operations for water supply planning. As the world urban population increases, the demand for water in cities is also increasing, making accurate forecasts even more important. However, accurate forecasting of stream flows is difficult owing to short- and long-term weather variations. We propose to reduce this need for accurate stream flow forecasts by augmenting reservoir operations with seawater desalination and wastewater recycling. We develop a robust operating policy for the joint operation of the three sources. With the joint model, we tap into the unlimited reserve of seawater through desalination, and make use of local supplies of wastewater through recycling. However, both seawater desalination and recycling are energy intensive and relatively expensive. Reservoir water on the other hand, is generally cheaper but is limited and variable in its availability, increasing the risk of water shortage during extreme climate events. We operate the joint system by optimizing it using a genetic algorithm to maximize water supply reliability and resilience while minimizing vulnerability subject to a budget constraint and for a given stream flow forecast. To compute the total cost of the system, we take into account the pumping cost of transporting reservoir water to its final destination, and the capital and operating costs of desalinating seawater and recycling wastewater. We produce results for different hydro climatic regions based on artificial stream flows we generate using a simple hydrological model and an autoregressive time series model. The artificial flows are generated from precipitation and temperature data from the Canadian Regional Climate model for present and future scenarios. We observe that the joint operation is able to effectively minimize the negative effects of stream flow forecast uncertainty on system performance at an overall cost that is not significantly greater than the cost of a

  18. A fully unsteady prescribed wake model for HAWT performance prediction in yawed flow

    SciTech Connect

    Coton, F.N.; Tongguang, Wang; Galbraith, R.A.M.; Lee, D.

    1997-12-31

    This paper describes the development of a fast, accurate, aerodynamic prediction scheme for yawed flow on horizontal axis wind turbines (HAWTs). The method is a fully unsteady three-dimensional model which has been developed over several years and is still being enhanced in a number of key areas. The paper illustrates the current ability of the method by comparison with field data from the NREL combined experiment and also describes the developmental work in progress. In particular, an experimental test programme designed to yield quantitative wake convection information is summarised together with modifications to the numerical model which are necessary for meaningful comparison with the experiments. Finally, current and future work on aspects such as tower-shadow and improved unsteady aerodynamic modelling are discussed.

  19. Prediction of Ablation Rates from Solid Surfaces Exposed to High Temperature Gas Flow

    NASA Technical Reports Server (NTRS)

    Akyuzlu, Kazim M.; Coote, David

    2013-01-01

    A mathematical model and a solution algorithm is developed to study the physics of high temperature heat transfer and material ablation and identify the problems associated with the flow of hydrogen gas at very high temperatures and velocities through pipes and various components of Nuclear Thermal Rocket (NTR) motors. Ablation and melting can be experienced when the inner solid surface of the cooling channels and the diverging-converging nozzle of a Nuclear Thermal Rocket (NTR) motor is exposed to hydrogen gas flow at temperatures around 2500 degrees Kelvin and pressures around 3.4 MPa. In the experiments conducted on typical NTR motors developed in 1960s, degradation of the cooling channel material (cracking in the nuclear fuel element cladding) and in some instances melting of the core was observed. This paper presents the results of a preliminary study based on two types of physics based mathematical models that were developed to simulate the thermal-hydrodynamic conditions that lead to ablation of the solid surface of a stainless steel pipe exposed to high temperature hydrogen gas near sonic velocities. One of the proposed models is one-dimensional and assumes the gas flow to be unsteady, compressible and viscous. An in-house computer code was developed to solve the conservations equations of this model using a second-order accurate finite-difference technique. The second model assumes the flow to be three-dimensional, unsteady, compressible and viscous. A commercial CFD code (Fluent) was used to solve the later model equations. Both models assume the thermodynamic and transport properties of the hydrogen gas to be temperature dependent. In the solution algorithm developed for this study, the unsteady temperature of the pipe is determined from the heat equation for the solid. The solid-gas interface temperature is determined from an energy balance at the interface which includes heat transfer from or to the interface by conduction, convection, radiation, and

  20. A comparison of predicted and measured inlet distortion flows in a subsonic axial inlet flow compressor rotor

    NASA Technical Reports Server (NTRS)

    Owen, Albert K.

    1992-01-01

    Detailed flow measurements were taken inside an isolated axial compressor rotor operating subsonically near peak efficiency. These Laser Anemometer measurements were made with two inlet velocity profiles. One profile consisted of an unmodified baseline flow, and the second profile was distorted by placing axisymmetric screens on the hub and shroud well upstream of the rotor. A detailed comparison in the rotor relative reference frame between a Navier-Stokes solver and the measured experimental results showed good agreement between the predicted and measured flows. A primary flow is defined in the rotor and deviations and the computed predictions is made to assess the development of a passage vortex due to the distortion of the inlet flow. Computer predictions indicate that a distorted inlet profile has a minimal effect on the development of the flow in the rotor passage and the resulting passage vortex.

  1. Prediction of frequencies in thermosolutal convection from mean flows.

    PubMed

    Turton, Sam E; Tuckerman, Laurette S; Barkley, Dwight

    2015-04-01

    Motivated by studies of the cylinder wake, in which the vortex-shedding frequency can be obtained from the mean flow, we study thermosolutal convection driven by opposing thermal and solutal gradients. In the archetypal two-dimensional geometry with horizontally periodic and vertical no-slip boundary conditions, branches of traveling waves and standing waves are created simultaneously by a Hopf bifurcation. Consistent with similar analyses performed on the cylinder wake, we find that the traveling waves of thermosolutal convection have the RZIF property, meaning that linearization about the mean fields of the traveling waves yields an eigenvalue whose real part is almost zero and whose imaginary part corresponds very closely to the nonlinear frequency. In marked contrast, linearization about the mean field of the standing waves yields neither zero growth nor the nonlinear frequency. It is shown that this difference can be attributed to the fact that the temporal power spectrum for the traveling waves is peaked, while that of the standing waves is broad. We give a general demonstration that the frequency of any quasimonochromatic oscillation can be predicted from its temporal mean.

  2. Prediction of frequencies in thermosolutal convection from mean flows

    NASA Astrophysics Data System (ADS)

    Turton, Sam E.; Tuckerman, Laurette S.; Barkley, Dwight

    2015-04-01

    Motivated by studies of the cylinder wake, in which the vortex-shedding frequency can be obtained from the mean flow, we study thermosolutal convection driven by opposing thermal and solutal gradients. In the archetypal two-dimensional geometry with horizontally periodic and vertical no-slip boundary conditions, branches of traveling waves and standing waves are created simultaneously by a Hopf bifurcation. Consistent with similar analyses performed on the cylinder wake, we find that the traveling waves of thermosolutal convection have the RZIF property, meaning that linearization about the mean fields of the traveling waves yields an eigenvalue whose real part is almost zero and whose imaginary part corresponds very closely to the nonlinear frequency. In marked contrast, linearization about the mean field of the standing waves yields neither zero growth nor the nonlinear frequency. It is shown that this difference can be attributed to the fact that the temporal power spectrum for the traveling waves is peaked, while that of the standing waves is broad. We give a general demonstration that the frequency of any quasimonochromatic oscillation can be predicted from its temporal mean.

  3. Flow Field and Acoustic Predictions for Three-Stream Jets

    NASA Technical Reports Server (NTRS)

    Simmons, Shaun Patrick; Henderson, Brenda S.; Khavaran, Abbas

    2014-01-01

    Computational fluid dynamics was used to analyze a three-stream nozzle parametric design space. The study varied bypass-to-core area ratio, tertiary-to-core area ratio and jet operating conditions. The flowfield solutions from the Reynolds-Averaged Navier-Stokes (RANS) code Overflow 2.2e were used to pre-screen experimental models for a future test in the Aero-Acoustic Propulsion Laboratory (AAPL) at the NASA Glenn Research Center (GRC). Flowfield solutions were considered in conjunction with the jet-noise-prediction code JeNo to screen the design concepts. A two-stream versus three-stream computation based on equal mass flow rates showed a reduction in peak turbulent kinetic energy (TKE) for the three-stream jet relative to that for the two-stream jet which resulted in reduced acoustic emission. Additional three-stream solutions were analyzed for salient flowfield features expected to impact farfield noise. As tertiary power settings were increased there was a corresponding near nozzle increase in shear rate that resulted in an increase in high frequency noise and a reduction in peak TKE. As tertiary-to-core area ratio was increased the tertiary potential core elongated and the peak TKE was reduced. The most noticeable change occurred as secondary-to-core area ratio was increased thickening the secondary potential core, elongating the primary potential core and reducing peak TKE. As forward flight Mach number was increased the jet plume region decreased and reduced peak TKE.

  4. PSSP-RFE: Accurate Prediction of Protein Structural Class by Recursive Feature Extraction from PSI-BLAST Profile, Physical-Chemical Property and Functional Annotations

    PubMed Central

    Yu, Sanjiu; Zhang, Yuan; Luo, Zhong; Yang, Hua; Zhou, Yue; Zheng, Xiaoqi

    2014-01-01

    Protein structure prediction is critical to functional annotation of the massively accumulated biological sequences, which prompts an imperative need for the development of high-throughput technologies. As a first and key step in protein structure prediction, protein structural class prediction becomes an increasingly challenging task. Amongst most homological-based approaches, the accuracies of protein structural class prediction are sufficiently high for high similarity datasets, but still far from being satisfactory for low similarity datasets, i.e., below 40% in pairwise sequence similarity. Therefore, we present a novel method for accurate and reliable protein structural class prediction for both high and low similarity datasets. This method is based on Support Vector Machine (SVM) in conjunction with integrated features from position-specific score matrix (PSSM), PROFEAT and Gene Ontology (GO). A feature selection approach, SVM-RFE, is also used to rank the integrated feature vectors through recursively removing the feature with the lowest ranking score. The definitive top features selected by SVM-RFE are input into the SVM engines to predict the structural class of a query protein. To validate our method, jackknife tests were applied to seven widely used benchmark datasets, reaching overall accuracies between 84.61% and 99.79%, which are significantly higher than those achieved by state-of-the-art tools. These results suggest that our method could serve as an accurate and cost-effective alternative to existing methods in protein structural classification, especially for low similarity datasets. PMID:24675610

  5. A model for predicting laminar gas flow through micropassages

    NASA Astrophysics Data System (ADS)

    Li, Jun-Ming; Wang, Bu-Xuan; Peng, Xiao-Feng

    1997-12-01

    An theoretical investigation was conducted to detect the gas-solid interface effect on laminar flow characteristics for gas flowing through micropassages. In the wall-adjacent region, the change in viscosity of fluid vs the distance from the wall surface, as derived from the kinetic theory of gases result in significant influence on the flow characteristics in micropassages. A model was proposed to account for the wall effect. Analytical expressions for velocity profiles and pressure drop were derived, respectively, for laminar flow of gases in microtubes and in extremely narrow parallel plates. The Knudsen number, Kn, as a criterion, that the flow can be treated reasonably as flow in macrochannels, is discussed.

  6. Predicting the pressure driven flow of gases through micro-capillaries and micro-orifices

    SciTech Connect

    Anderson, B.L.; Carlson, R.W.; Fischer, L.E.

    1994-11-01

    A large body of experimentally measured gas flow rates were obtained from the literature and then compared to the predictions obtained with constitutive flow equations. This was done to determine whether the equations apply to the predictions of gas flow rates from leaking containment vessels used to transport radioactive materials. The experiments consisted of measuring the volumetric pressure-driven flow of gases through micro-capillaries and micro-orifices. The experimental results were compared to the predictions obtained with the equations given in ANSI N14.5 the American National Standard for Radioactive Materials-Leakage Tests on Package for Shipment. The equations were applied to both (1) the data set according to the recommendations given in ANSI N14.5 and (2) globally to the complete data set. It was found that: The continuum and molecular flow equation provided good agreement between the experimental and calculated flow rates for flow rates less than about 1 atm{center_dot}cm{sup 3}/s. The choked flow equation resulted in over-prediction of the flow rates for flow rates less than about 1 atm-cm{sup 3}/s. For flow rates higher than 1 atm{center_dot}cm{sup 3}/s, the molecular and continuum flow equation over-predicted the measured flow rates and the predictions obtained with the choked flow equation agreed well with the experimental values. Since the flow rates of interest for packages used to transport radioactive materials are almost always less than 1 atm{center_dot}cm{sup 3}/s, it is suggested that the continuum and molecular flow equation be used for gas flow rate predictions related to these applications.

  7. Coupling 1D Navier Stokes equation with autoregulation lumped parameter networks for accurate cerebral blood flow modeling

    NASA Astrophysics Data System (ADS)

    Ryu, Jaiyoung; Hu, Xiao; Shadden, Shawn C.

    2014-11-01

    The cerebral circulation is unique in its ability to maintain blood flow to the brain under widely varying physiologic conditions. Incorporating this autoregulatory response is critical to cerebral blood flow modeling, as well as investigations into pathological conditions. We discuss a one-dimensional nonlinear model of blood flow in the cerebral arteries that includes coupling of autoregulatory lumped parameter networks. The model is tested to reproduce a common clinical test to assess autoregulatory function - the carotid artery compression test. The change in the flow velocity at the middle cerebral artery (MCA) during carotid compression and release demonstrated strong agreement with published measurements. The model is then used to investigate vasospasm of the MCA, a common clinical concern following subarachnoid hemorrhage. Vasospasm was modeled by prescribing vessel area reduction in the middle portion of the MCA. Our model showed similar increases in velocity for moderate vasospasms, however, for serious vasospasm (~ 90% area reduction), the blood flow velocity demonstrated decrease due to blood flow rerouting. This demonstrates a potentially important phenomenon, which otherwise would lead to false-negative decisions on clinical vasospasm if not properly anticipated.

  8. Analysis and prediction of flow from local source in a river basin using a Neuro-fuzzy modeling tool.

    PubMed

    Aqil, Muhammad; Kita, Ichiro; Yano, Akira; Nishiyama, Soichi

    2007-10-01

    Traditionally, the multiple linear regression technique has been one of the most widely used models in simulating hydrological time series. However, when the nonlinear phenomenon is significant, the multiple linear will fail to develop an appropriate predictive model. Recently, neuro-fuzzy systems have gained much popularity for calibrating the nonlinear relationships. This study evaluated the potential of a neuro-fuzzy system as an alternative to the traditional statistical regression technique for the purpose of predicting flow from a local source in a river basin. The effectiveness of the proposed identification technique was demonstrated through a simulation study of the river flow time series of the Citarum River in Indonesia. Furthermore, in order to provide the uncertainty associated with the estimation of river flow, a Monte Carlo simulation was performed. As a comparison, a multiple linear regression analysis that was being used by the Citarum River Authority was also examined using various statistical indices. The simulation results using 95% confidence intervals indicated that the neuro-fuzzy model consistently underestimated the magnitude of high flow while the low and medium flow magnitudes were estimated closer to the observed data. The comparison of the prediction accuracy of the neuro-fuzzy and linear regression methods indicated that the neuro-fuzzy approach was more accurate in predicting river flow dynamics. The neuro-fuzzy model was able to improve the root mean square error (RMSE) and mean absolute percentage error (MAPE) values of the multiple linear regression forecasts by about 13.52% and 10.73%, respectively. Considering its simplicity and efficiency, the neuro-fuzzy model is recommended as an alternative tool for modeling of flow dynamics in the study area.

  9. An evolutionary model-based algorithm for accurate phylogenetic breakpoint mapping and subtype prediction in HIV-1.

    PubMed

    Kosakovsky Pond, Sergei L; Posada, David; Stawiski, Eric; Chappey, Colombe; Poon, Art F Y; Hughes, Gareth; Fearnhill, Esther; Gravenor, Mike B; Leigh Brown, Andrew J; Frost, Simon D W

    2009-11-01

    Genetically diverse pathogens (such as Human Immunodeficiency virus type 1, HIV-1) are frequently stratified into phylogenetically or immunologically defined subtypes for classification purposes. Computational identification of such subtypes is helpful in surveillance, epidemiological analysis and detection of novel variants, e.g., circulating recombinant forms in HIV-1. A number of conceptually and technically different techniques have been proposed for determining the subtype of a query sequence, but there is not a universally optimal approach. We present a model-based phylogenetic method for automatically subtyping an HIV-1 (or other viral or bacterial) sequence, mapping the location of breakpoints and assigning parental sequences in recombinant strains as well as computing confidence levels for the inferred quantities. Our Subtype Classification Using Evolutionary ALgorithms (SCUEAL) procedure is shown to perform very well in a variety of simulation scenarios, runs in parallel when multiple sequences are being screened, and matches or exceeds the performance of existing approaches on typical empirical cases. We applied SCUEAL to all available polymerase (pol) sequences from two large databases, the Stanford Drug Resistance database and the UK HIV Drug Resistance Database. Comparing with subtypes which had previously been assigned revealed that a minor but substantial (approximately 5%) fraction of pure subtype sequences may in fact be within- or inter-subtype recombinants. A free implementation of SCUEAL is provided as a module for the HyPhy package and the Datamonkey web server. Our method is especially useful when an accurate automatic classification of an unknown strain is desired, and is positioned to complement and extend faster but less accurate methods. Given the increasingly frequent use of HIV subtype information in studies focusing on the effect of subtype on treatment, clinical outcome, pathogenicity and vaccine design, the importance of accurate

  10. Semi-analytical prediction of hydraulic resistance and heat transfer for pipe and channel flows of water at supercritical pressure

    SciTech Connect

    Laurien, E.

    2012-07-01

    Within the Generation IV International Forum the Supercritical Water Reactor is investigated. For its core design and safety analysis the efficient prediction of flow and heat transfer parameters such as the wall-shear stress and the heat-transfer coefficient for pipe and channel flows is needed. For circular pipe flows a numerical model based on the one-dimensional conservation equations of mass, momentum end energy in the radial direction is presented, referred to as a 'semi-analytical' method. An accurate, high-order numerical method is employed to evaluate previously derived analytical solutions of the governing equations. Flow turbulence is modeled using the algebraic approach of Prandtl/van-Karman, including a model for the buffer layer. The influence of wall roughness is taken into account by a new modified numerical damping function of the turbulence model. The thermo-hydraulic properties of water are implemented according to the international standard of 1997. This method has the potential to be used within a sub-channel analysis code and as wall-functions for CFD codes to predict the wall shear stress and the wall temperature. The present study presents a validation of the method with comparison of model results with experiments and multi-dimensional computational (CFD) studies in a wide range of flow parameters. The focus is laid on forced convection flows related to reactor design and near-design conditions. It is found, that the method can accurately predict the wall temperature even under deterioration conditions as they occur in the selected experiments (Yamagata el al. 1972 at 24.5 MPa, Ornatski et al. 1971 at 25.5 and Swenson et al. 1963 at 22.75 MPa). Comparison of the friction coefficient under high heat flux conditions including significant viscosity and density reductions near the wall with various correlations for the hydraulic resistance will be presented; the best agreement is achieve with the correlation of Pioro et al. 2004. It is

  11. Development of Computational Aeroacoustics Code for Jet Noise and Flow Prediction

    NASA Technical Reports Server (NTRS)

    Keith, Theo G., Jr.; Hixon, Duane R.

    2002-01-01

    Accurate prediction of jet fan and exhaust plume flow and noise generation and propagation is very important in developing advanced aircraft engines that will pass current and future noise regulations. In jet fan flows as well as exhaust plumes, two major sources of noise are present: large-scale, coherent instabilities and small-scale turbulent eddies. In previous work for the NASA Glenn Research Center, three strategies have been explored in an effort to computationally predict the noise radiation from supersonic jet exhaust plumes. In order from the least expensive computationally to the most expensive computationally, these are: 1) Linearized Euler equations (LEE). 2) Very Large Eddy Simulations (VLES). 3) Large Eddy Simulations (LES). The first method solves the linearized Euler equations (LEE). These equations are obtained by linearizing about a given mean flow and the neglecting viscous effects. In this way, the noise from large-scale instabilities can be found for a given mean flow. The linearized Euler equations are computationally inexpensive, and have produced good noise results for supersonic jets where the large-scale instability noise dominates, as well as for the tone noise from a jet engine blade row. However, these linear equations do not predict the absolute magnitude of the noise; instead, only the relative magnitude is predicted. Also, the predicted disturbances do not modify the mean flow, removing a physical mechanism by which the amplitude of the disturbance may be controlled. Recent research for isolated airfoils' indicates that this may not affect the solution greatly at low frequencies. The second method addresses some of the concerns raised by the LEE method. In this approach, called Very Large Eddy Simulation (VLES), the unsteady Reynolds averaged Navier-Stokes equations are solved directly using a high-accuracy computational aeroacoustics numerical scheme. With the addition of a two-equation turbulence model and the use of a relatively

  12. Development of Computational Aeroacoustics Code for Jet Noise and Flow Prediction

    NASA Astrophysics Data System (ADS)

    Keith, Theo G., Jr.; Hixon, Duane R.

    2002-07-01

    Accurate prediction of jet fan and exhaust plume flow and noise generation and propagation is very important in developing advanced aircraft engines that will pass current and future noise regulations. In jet fan flows as well as exhaust plumes, two major sources of noise are present: large-scale, coherent instabilities and small-scale turbulent eddies. In previous work for the NASA Glenn Research Center, three strategies have been explored in an effort to computationally predict the noise radiation from supersonic jet exhaust plumes. In order from the least expensive computationally to the most expensive computationally, these are: 1) Linearized Euler equations (LEE). 2) Very Large Eddy Simulations (VLES). 3) Large Eddy Simulations (LES). The first method solves the linearized Euler equations (LEE). These equations are obtained by linearizing about a given mean flow and the neglecting viscous effects. In this way, the noise from large-scale instabilities can be found for a given mean flow. The linearized Euler equations are computationally inexpensive, and have produced good noise results for supersonic jets where the large-scale instability noise dominates, as well as for the tone noise from a jet engine blade row. However, these linear equations do not predict the absolute magnitude of the noise; instead, only the relative magnitude is predicted. Also, the predicted disturbances do not modify the mean flow, removing a physical mechanism by which the amplitude of the disturbance may be controlled. Recent research for isolated airfoils' indicates that this may not affect the solution greatly at low frequencies. The second method addresses some of the concerns raised by the LEE method. In this approach, called Very Large Eddy Simulation (VLES), the unsteady Reynolds averaged Navier-Stokes equations are solved directly using a high-accuracy computational aeroacoustics numerical scheme. With the addition of a two-equation turbulence model and the use of a relatively

  13. Prediction of biopore- and matrix-dominated flow from X-ray CT-derived macropore network characteristics

    NASA Astrophysics Data System (ADS)

    Naveed, Muhammad; Moldrup, Per; Schaap, Marcel G.; Tuller, Markus; Kulkarni, Ramaprasad; Vogel, Hans-Jörg; Wollesen de Jonge, Lis

    2016-10-01

    conductivity, air permeability, and gas diffusivity performed reasonably well when parameterized with novel, X-ray CT-derived parameters such as effective percolating macroporosity for biopore-dominated flow and total macroporosity for matrix-dominated flow. The obtained results further indicate that it is crucially important to discern between matrix-dominated and biopore-dominated flow for accurate prediction of macropore flow from X-ray CT-derived macropore network characteristics.

  14. Conformations of 1,2-dimethoxypropane and 5-methoxy-1,3-dioxane: are ab initio quantum chemistry predictions accurate?

    NASA Astrophysics Data System (ADS)

    Smith, Grant D.; Jaffe, Richard L.; Yoon, Do. Y.

    1998-06-01

    High-level ab initio quantum chemistry calculations are shown to predict conformer populations of 1,2-dimethoxypropane and 5-methoxy-1,3-dioxane that are consistent with gas-phase NMR vicinal coupling constant measurements. The conformational energies of the cyclic ether 5-methoxy-1,3-dioxane are found to be consistent with those predicted by a rotational isomeric state (RIS) model based upon the acyclic analog 1,2-dimethoxypropane. The quantum chemistry and RIS calculations indicate the presence of strong attractive 1,5 C(H 3)⋯O electrostatic interactions in these molecules, similar to those found in 1,2-dimethoxyethane.

  15. A Maximal Graded Exercise Test to Accurately Predict VO2max in 18-65-Year-Old Adults

    ERIC Educational Resources Information Center

    George, James D.; Bradshaw, Danielle I.; Hyde, Annette; Vehrs, Pat R.; Hager, Ronald L.; Yanowitz, Frank G.

    2007-01-01

    The purpose of this study was to develop an age-generalized regression model to predict maximal oxygen uptake (VO sub 2 max) based on a maximal treadmill graded exercise test (GXT; George, 1996). Participants (N = 100), ages 18-65 years, reached a maximal level of exertion (mean plus or minus standard deviation [SD]; maximal heart rate [HR sub…

  16. Survival outcomes scores (SOFT, BAR, and Pedi-SOFT) are accurate in predicting post-liver transplant survival in adolescents.

    PubMed

    Conjeevaram Selvakumar, Praveen Kumar; Maksimak, Brian; Hanouneh, Ibrahim; Youssef, Dalia H; Lopez, Rocio; Alkhouri, Naim

    2016-09-01

    SOFT and BAR scores utilize recipient, donor, and graft factors to predict the 3-month survival after LT in adults (≥18 years). Recently, Pedi-SOFT score was developed to predict 3-month survival after LT in young children (≤12 years). These scoring systems have not been studied in adolescent patients (13-17 years). We evaluated the accuracy of these scoring systems in predicting the 3-month post-LT survival in adolescents through a retrospective analysis of data from UNOS of patients aged 13-17 years who received LT between 03/01/2002 and 12/31/2012. Recipients of combined organ transplants, donation after cardiac death, or living donor graft were excluded. A total of 711 adolescent LT recipients were included with a mean age of 15.2±1.4 years. A total of 100 patients died post-LT including 33 within 3 months. SOFT, BAR, and Pedi-SOFT scores were all found to be good predictors of 3-month post-transplant survival outcome with areas under the ROC curve of 0.81, 0.80, and 0.81, respectively. All three scores provided good accuracy for predicting 3-month survival post-LT in adolescents and may help clinical decision making to optimize survival rate and organ utilization. PMID:27478012

  17. Is demography destiny? Application of machine learning techniques to accurately predict population health outcomes from a minimal demographic dataset.

    PubMed

    Luo, Wei; Nguyen, Thin; Nichols, Melanie; Tran, Truyen; Rana, Santu; Gupta, Sunil; Phung, Dinh; Venkatesh, Svetha; Allender, Steve

    2015-01-01

    For years, we have relied on population surveys to keep track of regional public health statistics, including the prevalence of non-communicable diseases. Because of the cost and limitations of such surveys, we often do not have the up-to-date data on health outcomes of a region. In this paper, we examined the feasibility of inferring regional health outcomes from socio-demographic data that are widely available and timely updated through national censuses and community surveys. Using data for 50 American states (excluding Washington DC) from 2007 to 2012, we constructed a machine-learning model to predict the prevalence of six non-communicable disease (NCD) outcomes (four NCDs and two major clinical risk factors), based on population socio-demographic characteristics from the American Community Survey. We found that regional prevalence estimates for non-communicable diseases can be reasonably predicted. The predictions were highly correlated with the observed data, in both the states included in the derivation model (median correlation 0.88) and those excluded from the development for use as a completely separated validation sample (median correlation 0.85), demonstrating that the model had sufficient external validity to make good predictions, based on demographics alone, for areas not included in the model development. This highlights both the utility of this sophisticated approach to model development, and the vital importance of simple socio-demographic characteristics as both indicators and determinants of chronic disease.

  18. Genomic Models of Short-Term Exposure Accurately Predict Long-Term Chemical Carcinogenicity and Identify Putative Mechanisms of Action

    PubMed Central

    Gusenleitner, Daniel; Auerbach, Scott S.; Melia, Tisha; Gómez, Harold F.; Sherr, David H.; Monti, Stefano

    2014-01-01

    Background Despite an overall decrease in incidence of and mortality from cancer, about 40% of Americans will be diagnosed with the disease in their lifetime, and around 20% will die of it. Current approaches to test carcinogenic chemicals adopt the 2-year rodent bioassay, which is costly and time-consuming. As a result, fewer than 2% of the chemicals on the market have actually been tested. However, evidence accumulated to date suggests that gene expression profiles from model organisms exposed to chemical compounds reflect underlying mechanisms of action, and that these toxicogenomic models could be used in the prediction of chemical carcinogenicity. Results In this study, we used a rat-based microarray dataset from the NTP DrugMatrix Database to test the ability of toxicogenomics to model carcinogenicity. We analyzed 1,221 gene-expression profiles obtained from rats treated with 127 well-characterized compounds, including genotoxic and non-genotoxic carcinogens. We built a classifier that predicts a chemical's carcinogenic potential with an AUC of 0.78, and validated it on an independent dataset from the Japanese Toxicogenomics Project consisting of 2,065 profiles from 72 compounds. Finally, we identified differentially expressed genes associated with chemical carcinogenesis, and developed novel data-driven approaches for the molecular characterization of the response to chemical stressors. Conclusion Here, we validate a toxicogenomic approach to predict carcinogenicity and provide strong evidence that, with a larger set of compounds, we should be able to improve the sensitivity and specificity of the predictions. We found that the prediction of carcinogenicity is tissue-dependent and that the results also confirm and expand upon previous studies implicating DNA damage, the peroxisome proliferator-activated receptor, the aryl hydrocarbon receptor, and regenerative pathology in the response to carcinogen exposure. PMID:25058030

  19. Predicting Fluid Flow in Stressed Fractures: A Quantitative Evaluation of Methods

    NASA Astrophysics Data System (ADS)

    Weihmann, S. A.; Healy, D.

    2015-12-01

    Reliable estimation of fracture stability in the subsurface is crucial to the success of exploration and production in the petroleum industry, and also for wider applications to earthquake mechanics, hydrogeology and waste disposal. Previous work suggests that fracture stability is related to fluid flow in crystalline basement rocks through shear or tensile instabilities of fractures. Our preliminary scoping analysis compares the fracture stability of 60 partly open (apertures 1.5-3 cm) and electrically conductive (low acoustic amplitudes relative to matrix) fractures from a 16 m section of a producing zone in a basement well in Bayoot field, Yemen, to a non-producing zone in the same well (also 16 m). We determine the Critically Stressed Fractures (CSF; Barton et al., 1995) and dilatation tendency (Td; Ferrill et al., 1999). We find that: 1. CSF (Fig. 1) is a poor predictor of high fluid flow in the inflow zone; 88% of the fractures are predicted to be NOT critically stressed and yet they all occur within a zone of high fluid flow rate 2. Td (Fig. 2) is also a poor predictor of high fluid flow in the inflow zone; 67% of the fractures have a LOW Td(< 0.6) 3. For the non-producing zone CSF is a very reliable predictor (100% are not critically stressed) whereas the values of Tdare consistent with their location in non-producing interval (81% are < 0.6) (Fig. 3 & 4). In summary, neither method correlates well with the observed abundance of hydraulically conductive fractures within the producing zone. Within the non-producing zone CSF and Td make reasonably accurate predictions. Fractures may be filled or partially filled with drilling mud or a lower density and electrically conductive fill such as clay in the producing zone and therefore appear (partly) open. In situ stress, fluid pressure, rock properties (friction, strength) and fracture orientation data used as inputs for the CSF and Td calculations are all subject to uncertainty. Our results suggest that scope

  20. Development of an aerodyanmic theory capable of predicting surface loads on slender wings with vortex flow

    NASA Technical Reports Server (NTRS)

    Gloss, B. B.; Johnson, F. T.

    1976-01-01

    The Boeing Commercial Airplane Company developed an inviscid three-dimensional lifting surface method that shows promise in being able to accurately predict loads, subsonic and supersonic, on wings with leading-edge separation and reattachment.

  1. Length of sick leave – Why not ask the sick-listed? Sick-listed individuals predict their length of sick leave more accurately than professionals

    PubMed Central

    Fleten, Nils; Johnsen, Roar; Førde, Olav Helge

    2004-01-01

    Background The knowledge of factors accurately predicting the long lasting sick leaves is sparse, but information on medical condition is believed to be necessary to identify persons at risk. Based on the current practice, with identifying sick-listed individuals at risk of long-lasting sick leaves, the objectives of this study were to inquire the diagnostic accuracy of length of sick leaves predicted in the Norwegian National Insurance Offices, and to compare their predictions with the self-predictions of the sick-listed. Methods Based on medical certificates, two National Insurance medical consultants and two National Insurance officers predicted, at day 14, the length of sick leave in 993 consecutive cases of sick leave, resulting from musculoskeletal or mental disorders, in this 1-year follow-up study. Two months later they reassessed 322 cases based on extended medical certificates. Self-predictions were obtained in 152 sick-listed subjects when their sick leave passed 14 days. Diagnostic accuracy of the predictions was analysed by ROC area, sensitivity, specificity, likelihood ratio, and positive predictive value was included in the analyses of predictive validity. Results The sick-listed identified sick leave lasting 12 weeks or longer with an ROC area of 80.9% (95% CI 73.7–86.8), while the corresponding estimates for medical consultants and officers had ROC areas of 55.6% (95% CI 45.6–65.6%) and 56.0% (95% CI 46.6–65.4%), respectively. The predictions of sick-listed males were significantly better than those of female subjects, and older subjects predicted somewhat better than younger subjects. Neither formal medical competence, nor additional medical information, noticeably improved the diagnostic accuracy based on medical certificates. Conclusion This study demonstrates that the accuracy of a prognosis based on medical documentation in sickness absence forms, is lower than that of one based on direct communication with the sick-listed themselves

  2. Accurate and efficient prediction of fine-resolution hydrologic and carbon dynamic simulations from coarse-resolution models

    NASA Astrophysics Data System (ADS)

    Pau, George Shu Heng; Shen, Chaopeng; Riley, William J.; Liu, Yaning

    2016-02-01

    The topography, and the biotic and abiotic parameters are typically upscaled to make watershed-scale hydrologic-biogeochemical models computationally tractable. However, upscaling procedure can produce biases when nonlinear interactions between different processes are not fully captured at coarse resolutions. Here we applied the Proper Orthogonal Decomposition Mapping Method (PODMM) to downscale the field solutions from a coarse (7 km) resolution grid to a fine (220 m) resolution grid. PODMM trains a reduced-order model (ROM) with coarse-resolution and fine-resolution solutions, here obtained using PAWS+CLM, a quasi-3-D watershed processes model that has been validated for many temperate watersheds. Subsequent fine-resolution solutions were approximated based only on coarse-resolution solutions and the ROM. The approximation errors were efficiently quantified using an error estimator. By jointly estimating correlated variables and temporally varying the ROM parameters, we further reduced the approximation errors by up to 20%. We also improved the method's robustness by constructing multiple ROMs using different set of variables, and selecting the best approximation based on the error estimator. The ROMs produced accurate downscaling of soil moisture, latent heat flux, and net primary production with O(1000) reduction in computational cost. The subgrid distributions were also nearly indistinguishable from the ones obtained using the fine-resolution model. Compared to coarse-resolution solutions, biases in upscaled ROM solutions were reduced by up to 80%. This method has the potential to help address the long-standing spatial scaling problem in hydrology and enable long-time integration, parameter estimation, and stochastic uncertainty analysis while accurately representing the heterogeneities.

  3. Prognostic models and risk scores: can we accurately predict postoperative nausea and vomiting in children after craniotomy?

    PubMed

    Neufeld, Susan M; Newburn-Cook, Christine V; Drummond, Jane E

    2008-10-01

    Postoperative nausea and vomiting (PONV) is a problem for many children after craniotomy. Prognostic models and risk scores help identify who is at risk for an adverse event such as PONV to help guide clinical care. The purpose of this article is to assess whether an existing prognostic model or risk score can predict PONV in children after craniotomy. The concepts of transportability, calibration, and discrimination are presented to identify what is required to have a valid tool for clinical use. Although previous work may inform clinical practice and guide future research, existing prognostic models and risk scores do not appear to be options for predicting PONV in children undergoing craniotomy. However, until risk factors are further delineated, followed by the development and validation of prognostic models and risk scores that include children after craniotomy, clinical judgment in the context of current research may serve as a guide for clinical care in this population. PMID:18939320

  4. How accurately can subject-specific finite element models predict strains and strength of human femora? Investigation using full-field measurements.

    PubMed

    Grassi, Lorenzo; Väänänen, Sami P; Ristinmaa, Matti; Jurvelin, Jukka S; Isaksson, Hanna

    2016-03-21

    Subject-specific finite element models have been proposed as a tool to improve fracture risk assessment in individuals. A thorough laboratory validation against experimental data is required before introducing such models in clinical practice. Results from digital image correlation can provide full-field strain distribution over the specimen surface during in vitro test, instead of at a few pre-defined locations as with strain gauges. The aim of this study was to validate finite element models of human femora against experimental data from three cadaver femora, both in terms of femoral strength and of the full-field strain distribution collected with digital image correlation. The results showed a high accuracy between predicted and measured principal strains (R(2)=0.93, RMSE=10%, 1600 validated data points per specimen). Femoral strength was predicted using a rate dependent material model with specific strain limit values for yield and failure. This provided an accurate prediction (<2% error) for two out of three specimens. In the third specimen, an accidental change in the boundary conditions occurred during the experiment, which compromised the femoral strength validation. The achieved strain accuracy was comparable to that obtained in state-of-the-art studies which validated their prediction accuracy against 10-16 strain gauge measurements. Fracture force was accurately predicted, with the predicted failure location being very close to the experimental fracture rim. Despite the low sample size and the single loading condition tested, the present combined numerical-experimental method showed that finite element models can predict femoral strength by providing a thorough description of the local bone mechanical response. PMID:26944687

  5. Noise produced by turbulent flow into a rotor: Users manual for atmospheric turbulence prediction and mean flow and turbulence contraction prediction

    NASA Technical Reports Server (NTRS)

    Simonich, J. C.; Caplin, B.

    1989-01-01

    A users manual for a computer program for predicting atmospheric turbulence and mean flow and turbulence contraction as part of a noise prediction scheme for nonisotropic turbulence ingestion noise in helicopters is described. Included are descriptions of the various program modules and subroutines, their function, programming structure, and the required input and output variables. This routine is incorporated as one module of NASA's ROTONET helicopter noise prediction program.

  6. An Optimized Method for Accurate Fetal Sex Prediction and Sex Chromosome Aneuploidy Detection in Non-Invasive Prenatal Testing.

    PubMed

    Wang, Ting; He, Quanze; Li, Haibo; Ding, Jie; Wen, Ping; Zhang, Qin; Xiang, Jingjing; Li, Qiong; Xuan, Liming; Kong, Lingyin; Mao, Yan; Zhu, Yijun; Shen, Jingjing; Liang, Bo; Li, Hong

    2016-01-01

    Massively parallel sequencing (MPS) combined with bioinformatic analysis has been widely applied to detect fetal chromosomal aneuploidies such as trisomy 21, 18, 13 and sex chromosome aneuploidies (SCAs) by sequencing cell-free fetal DNA (cffDNA) from maternal plasma, so-called non-invasive prenatal testing (NIPT). However, many technical challenges, such as dependency on correct fetal sex prediction, large variations of chromosome Y measurement and high sensitivity to random reads mapping, may result in higher false negative rate (FNR) and false positive rate (FPR) in fetal sex prediction as well as in SCAs detection. Here, we developed an optimized method to improve the accuracy of the current method by filtering out randomly mapped reads in six specific regions of the Y chromosome. The method reduces the FNR and FPR of fetal sex prediction from nearly 1% to 0.01% and 0.06%, respectively and works robustly under conditions of low fetal DNA concentration (1%) in testing and simulation of 92 samples. The optimized method was further confirmed by large scale testing (1590 samples), suggesting that it is reliable and robust enough for clinical testing.

  7. Coronary Computed Tomographic Angiography Does Not Accurately Predict the Need of Coronary Revascularization in Patients with Stable Angina

    PubMed Central

    Hong, Sung-Jin; Her, Ae-Young; Suh, Yongsung; Won, Hoyoun; Cho, Deok-Kyu; Cho, Yun-Hyeong; Yoon, Young-Won; Lee, Kyounghoon; Kang, Woong Chol; Kim, Yong Hoon; Kim, Sang-Wook; Shin, Dong-Ho; Kim, Jung-Sun; Kim, Byeong-Keuk; Ko, Young-Guk; Choi, Byoung-Wook; Choi, Donghoon; Jang, Yangsoo

    2016-01-01

    Purpose To evaluate the ability of coronary computed tomographic angiography (CCTA) to predict the need of coronary revascularization in symptomatic patients with stable angina who were referred to a cardiac catheterization laboratory for coronary revascularization. Materials and Methods Pre-angiography CCTA findings were analyzed in 1846 consecutive symptomatic patients with stable angina, who were referred to a cardiac catheterization laboratory at six hospitals and were potential candidates for coronary revascularization between July 2011 and December 2013. The number of patients requiring revascularization was determined based on the severity of coronary stenosis as assessed by CCTA. This was compared to the actual number of revascularization procedures performed in the cardiac catheterization laboratory. Results Based on CCTA findings, coronary revascularization was indicated in 877 (48%) and not indicated in 969 (52%) patients. Of the 877 patients indicated for revascularization by CCTA, only 600 (68%) underwent the procedure, whereas 285 (29%) of the 969 patients not indicated for revascularization, as assessed by CCTA, underwent the procedure. When the coronary arteries were divided into 15 segments using the American Heart Association coronary tree model, the sensitivity, specificity, positive predictive value, and negative predictive value of CCTA for therapeutic decision making on a per-segment analysis were 42%, 96%, 40%, and 96%, respectively. Conclusion CCTA-based assessment of coronary stenosis severity does not sufficiently differentiate between coronary segments requiring revascularization versus those not requiring revascularization. Conventional coronary angiography should be considered to determine the need of revascularization in symptomatic patients with stable angina. PMID:27401637

  8. An Optimized Method for Accurate Fetal Sex Prediction and Sex Chromosome Aneuploidy Detection in Non-Invasive Prenatal Testing.

    PubMed

    Wang, Ting; He, Quanze; Li, Haibo; Ding, Jie; Wen, Ping; Zhang, Qin; Xiang, Jingjing; Li, Qiong; Xuan, Liming; Kong, Lingyin; Mao, Yan; Zhu, Yijun; Shen, Jingjing; Liang, Bo; Li, Hong

    2016-01-01

    Massively parallel sequencing (MPS) combined with bioinformatic analysis has been widely applied to detect fetal chromosomal aneuploidies such as trisomy 21, 18, 13 and sex chromosome aneuploidies (SCAs) by sequencing cell-free fetal DNA (cffDNA) from maternal plasma, so-called non-invasive prenatal testing (NIPT). However, many technical challenges, such as dependency on correct fetal sex prediction, large variations of chromosome Y measurement and high sensitivity to random reads mapping, may result in higher false negative rate (FNR) and false positive rate (FPR) in fetal sex prediction as well as in SCAs detection. Here, we developed an optimized method to improve the accuracy of the current method by filtering out randomly mapped reads in six specific regions of the Y chromosome. The method reduces the FNR and FPR of fetal sex prediction from nearly 1% to 0.01% and 0.06%, respectively and works robustly under conditions of low fetal DNA concentration (1%) in testing and simulation of 92 samples. The optimized method was further confirmed by large scale testing (1590 samples), suggesting that it is reliable and robust enough for clinical testing. PMID:27441628

  9. An Optimized Method for Accurate Fetal Sex Prediction and Sex Chromosome Aneuploidy Detection in Non-Invasive Prenatal Testing

    PubMed Central

    Li, Haibo; Ding, Jie; Wen, Ping; Zhang, Qin; Xiang, Jingjing; Li, Qiong; Xuan, Liming; Kong, Lingyin; Mao, Yan; Zhu, Yijun; Shen, Jingjing; Liang, Bo; Li, Hong

    2016-01-01

    Massively parallel sequencing (MPS) combined with bioinformatic analysis has been widely applied to detect fetal chromosomal aneuploidies such as trisomy 21, 18, 13 and sex chromosome aneuploidies (SCAs) by sequencing cell-free fetal DNA (cffDNA) from maternal plasma, so-called non-invasive prenatal testing (NIPT). However, many technical challenges, such as dependency on correct fetal sex prediction, large variations of chromosome Y measurement and high sensitivity to random reads mapping, may result in higher false negative rate (FNR) and false positive rate (FPR) in fetal sex prediction as well as in SCAs detection. Here, we developed an optimized method to improve the accuracy of the current method by filtering out randomly mapped reads in six specific regions of the Y chromosome. The method reduces the FNR and FPR of fetal sex prediction from nearly 1% to 0.01% and 0.06%, respectively and works robustly under conditions of low fetal DNA concentration (1%) in testing and simulation of 92 samples. The optimized method was further confirmed by large scale testing (1590 samples), suggesting that it is reliable and robust enough for clinical testing. PMID:27441628

  10. A highly accurate protein structural class prediction approach using auto cross covariance transformation and recursive feature elimination.

    PubMed

    Li, Xiaowei; Liu, Taigang; Tao, Peiying; Wang, Chunhua; Chen, Lanming

    2015-12-01

    Structural class characterizes the overall folding type of a protein or its domain. Many methods have been proposed to improve the prediction accuracy of protein structural class in recent years, but it is still a challenge for the low-similarity sequences. In this study, we introduce a feature extraction technique based on auto cross covariance (ACC) transformation of position-specific score matrix (PSSM) to represent a protein sequence. Then support vector machine-recursive feature elimination (SVM-RFE) is adopted to select top K features according to their importance and these features are input to a support vector machine (SVM) to conduct the prediction. Performance evaluation of the proposed method is performed using the jackknife test on three low-similarity datasets, i.e., D640, 1189 and 25PDB. By means of this method, the overall accuracies of 97.2%, 96.2%, and 93.3% are achieved on these three datasets, which are higher than those of most existing methods. This suggests that the proposed method could serve as a very cost-effective tool for predicting protein structural class especially for low-similarity datasets.

  11. Predicting multidimensional annular flows with a locally based two-fluid model

    SciTech Connect

    Antal, S.P. Edwards, D.P.; Strayer, T.D.

    1998-06-01

    Annular flows are a well utilized flow regime in many industrial applications, such as, heat exchangers, chemical reactors and industrial process equipment. These flows are characterized by a droplet laden vapor core with a thin, wavy liquid film wetting the walls. The prediction of annular flows has been largely confined to one-dimensional modeling which typically correlates the film thickness, droplet loading, and phase velocities by considering the average flow conditions and global mass and momentum balances to infer the flow topology. In this paper, a methodology to predict annular flows using a locally based two-fluid model of multiphase flow is presented. The purpose of this paper is to demonstrate a modeling approach for annular flows using a multifield, multidimensional two-fluid model and discuss the need for further work in this area.

  12. An accurate method for evaluating the kernel of the integral equation relating lift to downwash in unsteady potential flow

    NASA Technical Reports Server (NTRS)

    Desmarais, R. N.

    1982-01-01

    The method is capable of generating approximations of arbitrary accuracy. It is based on approximating the algebraic part of the nonelementary integrals in the kernel by exponential functions and then integrating termwise. The exponent spacing in the approximation is a geometric sequence. The coefficients and exponent multiplier of the exponential approximation are computed by least squares so the method is completely automated. Exponential approximates generated in this manner are two orders of magnitude more accurate than the exponential approximation that is currently most often used for this purpose. The method can be used to generate approximations to attain any desired trade-off between accuracy and computing cost.

  13. Prediction of vortex shedding from circular and noncircular bodies in supersonic flow

    NASA Technical Reports Server (NTRS)

    Mendenhall, M. R.; Perkins, S. C., Jr.

    1984-01-01

    An engineering prediction method and associated computer code NOZVTX to predict nose vortex shedding from circular and noncircular bodies in supersonic flow at angles of attack and roll are presented. The body is represented by either a supersonic panel method for noncircular cross sections or line sources and doublets for circular cross sections, and the lee side vortex wake is modeled by discrete vortices in crossflow planes. The three-dimensional steady flow problem is reduced to a two-dimensional, unsteady, separated flow problem for solution. Comparison of measured and predicted surface pressure distributions, flow field surveys, and aerodynamic characteristics is presented for bodies with circular and noncircular cross-sectional shapes.

  14. MODFLOW 2. 0: A program for predicting moderator flow patterns

    SciTech Connect

    Peterson, P.F. . Dept. of Nuclear Engineering); Paik, I.K. )

    1991-07-01

    Sudden changes in the temperature of flowing liquids can result in transient buoyancy forces which strongly impact the flow hydrodynamics via flow stratification. These effects have been studied for the case of potential flow of stratified liquids to line sinks, but not for moderator flow in SRS reactors. Standard codes, such as TRAC and COMMIX, do not have the capability to capture the stratification effect, due to strong numerical diffusion which smears away the hot/cold fluid interface. A related problem with standard codes is the inability to track plumes injected into the liquid flow, again due to numerical diffusion. The combined effects of buoyant stratification and plume dispersion have been identified as being important in operation the Supplementary Safety System which injects neutron-poison ink into SRS reactors to provide safe shutdown in the event of safety rod failure. The MODFLOW code discussed here provides transient moderator flow pattern information with stratification effects, and tracks the location of ink plumes in the reactor. The code, written in Fortran, is compiled for Macintosh II computers, and includes subroutines for interactive control and graphical output. Removing the graphics capabilities, the code can also be compiled on other computers. With graphics, in addition to the capability to perform safety related computations, MODFLOW also provides an easy tool for becoming familiar with flow distributions in SRS reactors.

  15. Studies on effects of boundary conditions in confined turbulent flow predictions

    NASA Astrophysics Data System (ADS)

    Nallasamy, M.; Chen, C. P.

    1985-09-01

    The differences in k epsilon model predictions of plane and axisymmetric expansion flows is investigated. The prediction of the coaxial jet for different velocity ratios of the annular to central jet is presented. The effects of inlet kinetic energy and the energy dissipation rate profiles are investigated for swirling and nonswirling flows. The effects of expansion ration and Reynolds number on the reattachment length are also presented. The results show that the inlet k and epsilon profiles have the most significant effect on the reattachment length and flow redevelopment for the case of coaxial jet of high velocity ratio. A comparison of k epsilon model predictions for the pipe expansion flow by the PHOENICS and TEACH codes reveals some discrepancies in the predicted results. TEACH prediction seems to produce unrealistic kinetic energy profiles in some regions of the flow. PHOENICS code produces a long tail in the recirculation region under certain conditions.

  16. Prediction of subsonic aircraft flows with jet exhaust interactions

    NASA Technical Reports Server (NTRS)

    Roberts, D. W.

    1981-01-01

    A numerical procedure to calculate the flow fields resulting from the viscous inviscid interactions that occur when a strong jet exhaust and aircraft flow field coupling exists was developed. The approach divides the interaction region into zones which are either predominantly viscous or inviscid. The flow in the inviscid zone, which surrounds most of the aircraft, is calculated using an existing potential flow code. The viscous flow zone, which encompasses the jet plume, is modeled using a parabolized Navier-Stokes code. The procedure features the coupling of the zonal solutions such that sufficient information is transferred between the zones to preserve the effects of the interactions. The zonal boundaries overlap and the boundary conditions are the information link between zones. An iteration scheme iterates the coupled analysis until convergence has been obtained.

  17. Flow ensemble prediction for flash flood warnings at ungauged basins

    NASA Astrophysics Data System (ADS)

    Demargne, Julie; Javelle, Pierre; Organde, Didier; Caseri, Angelica; Ramos, Maria-Helena; de Saint Aubin, Céline; Jurdy, Nicolas

    2015-04-01

    Flash floods, which are typically triggered by severe rainfall events, are difficult to monitor and predict at the spatial and temporal scales of interest due to large meteorological and hydrologic uncertainties. In particular, uncertainties in quantitative precipitation forecasts (QPF) and quantitative precipitation estimates (QPE) need to be taken into account to provide skillful flash flood warnings with increased warning lead time. In France, the AIGA discharge-threshold flood warning system is currently being enhanced to ingest high-resolution ensemble QPFs from convection-permitting numerical weather prediction (NWP) models, as well as probabilistic QPEs, to improve flash flood warnings for small-to-medium (from 10 to 1000 km²) ungauged basins. The current deterministic AIGA system is operational in the South of France since 2005. It ingests the operational radar-gauge QPE grids from Météo-France to run a simplified hourly distributed hydrologic model at a 1-km² resolution every 15 minutes (Javelle et al. 2014). This produces real-time peak discharge estimates along the river network, which are subsequently compared to regionalized flood frequency estimates of given return periods. Warnings are then provided to the French national hydro-meteorological and flood forecasting centre (SCHAPI) and regional flood forecasting offices, based on the estimated severity of ongoing events. The calibration and regionalization of the hydrologic model has been recently enhanced to implement an operational flash flood warning system for the entire French territory. To quantify the QPF uncertainty, the COSMO-DE-EPS rainfall ensembles from the Deutscher Wetterdienst (20 members at a 2.8-km resolution for a lead time of 21 hours), which are available on the North-eastern part of France, were ingested in the hydrologic model of the AIGA system. Streamflow ensembles were produced and probabilistic flash flood warnings were derived for the Meuse and Moselle river basins and

  18. Use of an Accurate DNS Particulate Flow Method to Supply and Validate Boundary Conditions for the MFIX Code

    SciTech Connect

    Zhi-Gang Feng

    2012-05-31

    The simulation of particulate flows for industrial applications often requires the use of two-fluid models, where the solid particles are considered as a separate continuous phase. One of the underlining uncertainties in the use of the two-fluid models in multiphase computations comes from the boundary condition of the solid phase. Typically, the gas or liquid fluid boundary condition at a solid wall is the so called no-slip condition, which has been widely accepted to be valid for single-phase fluid dynamics provided that the Knudsen number is low. However, the boundary condition for the solid phase is not well understood. The no-slip condition at a solid boundary is not a valid assumption for the solid phase. Instead, several researchers advocate a slip condition as a more appropriate boundary condition. However, the question on the selection of an exact slip length or a slip velocity coefficient is still unanswered. Experimental or numerical simulation data are needed in order to determinate the slip boundary condition that is applicable to a two-fluid model. The goal of this project is to improve the performance and accuracy of the boundary conditions used in two-fluid models such as the MFIX code, which is frequently used in multiphase flow simulations. The specific objectives of the project are to use first principles embedded in a validated Direct Numerical Simulation particulate flow numerical program, which uses the Immersed Boundary method (DNS-IB) and the Direct Forcing scheme in order to establish, modify and validate needed energy and momentum boundary conditions for the MFIX code. To achieve these objectives, we have developed a highly efficient DNS code and conducted numerical simulations to investigate the particle-wall and particle-particle interactions in particulate flows. Most of our research findings have been reported in major conferences and archived journals, which are listed in Section 7 of this report. In this report, we will present a

  19. High order accurate and low dissipation method for unsteady compressible viscous flow computation on helicopter rotor in forward flight

    NASA Astrophysics Data System (ADS)

    Xu, Li; Weng, Peifen

    2014-02-01

    An improved fifth-order weighted essentially non-oscillatory (WENO-Z) scheme combined with the moving overset grid technique has been developed to compute unsteady compressible viscous flows on the helicopter rotor in forward flight. In order to enforce periodic rotation and pitching of the rotor and relative motion between rotor blades, the moving overset grid technique is extended, where a special judgement standard is presented near the odd surface of the blade grid during search donor cells by using the Inverse Map method. The WENO-Z scheme is adopted for reconstructing left and right state values with the Roe Riemann solver updating the inviscid fluxes and compared with the monotone upwind scheme for scalar conservation laws (MUSCL) and the classical WENO scheme. Since the WENO schemes require a six point stencil to build the fifth-order flux, the method of three layers of fringes for hole boundaries and artificial external boundaries is proposed to carry out flow information exchange between chimera grids. The time advance on the unsteady solution is performed by the full implicit dual time stepping method with Newton type LU-SGS subiteration, where the solutions of pseudo steady computation are as the initial fields of the unsteady flow computation. Numerical results on non-variable pitch rotor and periodic variable pitch rotor in forward flight reveal that the approach can effectively capture vortex wake with low dissipation and reach periodic solutions very soon.

  20. aPPRove: An HMM-Based Method for Accurate Prediction of RNA-Pentatricopeptide Repeat Protein Binding Events.

    PubMed

    Harrison, Thomas; Ruiz, Jaime; Sloan, Daniel B; Ben-Hur, Asa; Boucher, Christina

    2016-01-01

    Pentatricopeptide repeat containing proteins (PPRs) bind to RNA transcripts originating from mitochondria and plastids. There are two classes of PPR proteins. The [Formula: see text] class contains tandem [Formula: see text]-type motif sequences, and the [Formula: see text] class contains alternating [Formula: see text], [Formula: see text] and [Formula: see text] type sequences. In this paper, we describe a novel tool that predicts PPR-RNA interaction; specifically, our method, which we call aPPRove, determines where and how a [Formula: see text]-class PPR protein will bind to RNA when given a PPR and one or more RNA transcripts by using a combinatorial binding code for site specificity proposed by Barkan et al. Our results demonstrate that aPPRove successfully locates how and where a PPR protein belonging to the [Formula: see text] class can bind to RNA. For each binding event it outputs the binding site, the amino-acid-nucleotide interaction, and its statistical significance. Furthermore, we show that our method can be used to predict binding events for [Formula: see text]-class proteins using a known edit site and the statistical significance of aligning the PPR protein to that site. In particular, we use our method to make a conjecture regarding an interaction between CLB19 and the second intronic region of ycf3. The aPPRove web server can be found at www.cs.colostate.edu/~approve. PMID:27560805

  1. aPPRove: An HMM-Based Method for Accurate Prediction of RNA-Pentatricopeptide Repeat Protein Binding Events

    PubMed Central

    Harrison, Thomas; Ruiz, Jaime; Sloan, Daniel B.; Ben-Hur, Asa; Boucher, Christina

    2016-01-01

    Pentatricopeptide repeat containing proteins (PPRs) bind to RNA transcripts originating from mitochondria and plastids. There are two classes of PPR proteins. The P class contains tandem P-type motif sequences, and the PLS class contains alternating P, L and S type sequences. In this paper, we describe a novel tool that predicts PPR-RNA interaction; specifically, our method, which we call aPPRove, determines where and how a PLS-class PPR protein will bind to RNA when given a PPR and one or more RNA transcripts by using a combinatorial binding code for site specificity proposed by Barkan et al. Our results demonstrate that aPPRove successfully locates how and where a PPR protein belonging to the PLS class can bind to RNA. For each binding event it outputs the binding site, the amino-acid-nucleotide interaction, and its statistical significance. Furthermore, we show that our method can be used to predict binding events for PLS-class proteins using a known edit site and the statistical significance of aligning the PPR protein to that site. In particular, we use our method to make a conjecture regarding an interaction between CLB19 and the second intronic region of ycf3. The aPPRove web server can be found at www.cs.colostate.edu/~approve. PMID:27560805

  2. Prediction of critical grout parameters: critical flow rate

    SciTech Connect

    Tallent, O.K.; McDaniel, E.W.; Godsey, T.T.; Dodson, K.E.

    1986-01-01

    Waste disposal is rapidly becoming one of the most important technological endeavors of our time and fixation of waste in cement-based materials is an important part of the endeavor. Investigations of given wastes are usually individually conducted and reported. In this study, data obtained from investigation of critical flow rates for three distinctly different wastes are correlated with apparent viscosity data via a single empirical equation. Critical flow rate, which is an important variable in waste grout work, is defined as the flow rate at which a grout must be pumped through a reference pipe to obtain turbulent flow. It is important that the grout flow be turbulent since laminar flow allows caking on pipe walls and causes eventual plugging. The three wastes used in this study can be characterized as containing: (1) high nitrate, carbonate, and sulfate; (2) high phosphate; and (3) high fluoride, ammonium, and suspended solids waste. The measurements of apparent viscosity (grouts are non-Newtonian fluids) and other measurements to obtain data to calculate the critical flow rates were made using a Fann-Direct Reading Viscometer, Model 35A.

  3. IrisPlex: a sensitive DNA tool for accurate prediction of blue and brown eye colour in the absence of ancestry information.

    PubMed

    Walsh, Susan; Liu, Fan; Ballantyne, Kaye N; van Oven, Mannis; Lao, Oscar; Kayser, Manfred

    2011-06-01

    A new era of 'DNA intelligence' is arriving in forensic biology, due to the impending ability to predict externally visible characteristics (EVCs) from biological material such as those found at crime scenes. EVC prediction from forensic samples, or from body parts, is expected to help concentrate police investigations towards finding unknown individuals, at times when conventional DNA profiling fails to provide informative leads. Here we present a robust and sensitive tool, termed IrisPlex, for the accurate prediction of blue and brown eye colour from DNA in future forensic applications. We used the six currently most eye colour-informative single nucleotide polymorphisms (SNPs) that previously revealed prevalence-adjusted prediction accuracies of over 90% for blue and brown eye colour in 6168 Dutch Europeans. The single multiplex assay, based on SNaPshot chemistry and capillary electrophoresis, both widely used in forensic laboratories, displays high levels of genotyping sensitivity with complete profiles generated from as little as 31pg of DNA, approximately six human diploid cell equivalents. We also present a prediction model to correctly classify an individual's eye colour, via probability estimation solely based on DNA data, and illustrate the accuracy of the developed prediction test on 40 individuals from various geographic origins. Moreover, we obtained insights into the worldwide allele distribution of these six SNPs using the HGDP-CEPH samples of 51 populations. Eye colour prediction analyses from HGDP-CEPH samples provide evidence that the test and model presented here perform reliably without prior ancestry information, although future worldwide genotype and phenotype data shall confirm this notion. As our IrisPlex eye colour prediction test is capable of immediate implementation in forensic casework, it represents one of the first steps forward in the creation of a fully individualised EVC prediction system for future use in forensic DNA intelligence.

  4. SSME 3-D Turnaround Duct flow analysis - CFD predictions

    NASA Technical Reports Server (NTRS)

    Brankovic, Andreja; Stowers, Steven T.; Mcconnaughey, Paul

    1988-01-01

    CFD analysis is presently employed to obtain an improved flowfield for an individual flowpath in the case of the Space Shuttle Main Engine's High Pressure Fuel Turbopump Turn-Around Duct (TAD), which conducts the flow exiting from the gas turbines into the fuel bowl. It is demonstrated that the application of CFD to TAD flow analysis, giving attention to the duct's configuration and to the number, shape, and alignment of the diffuser struts, can enhance understanding of flow physics and result in improved duct design and performance.

  5. Accurate ab initio prediction of propagation rate coefficients in free-radical polymerization: Acrylonitrile and vinyl chloride

    NASA Astrophysics Data System (ADS)

    Izgorodina, Ekaterina I.; Coote, Michelle L.

    2006-05-01

    A systematic methodology for calculating accurate propagation rate coefficients in free-radical polymerization was designed and tested for vinyl chloride and acrylonitrile polymerization. For small to medium-sized polymer systems, theoretical reaction barriers are calculated using G3(MP2)-RAD. For larger systems, G3(MP2)-RAD barriers can be approximated (to within 1 kJ mol -1) via an ONIOM-based approach in which the core is studied at G3(MP2)-RAD and the substituent effects are modeled with ROMP2/6-311+G(3df,2p). DFT methods (including BLYP, B3LYP, MPWB195, BB1K and MPWB1K) failed to reproduce the correct trends in the reaction barriers and enthalpies with molecular size, though KMLYP showed some promise as a low cost option for very large systems. Reaction rates are calculated via standard transition state theory in conjunction with the one-dimensional hindered rotor model. The harmonic oscillator approximation was shown to introduce an error of a factor of 2-3, and would be suitable for "order-of-magnitude" estimates. A systematic study of chain length effects indicated that rate coefficients had largely converged to their long chain limit at the dimer radical stage, and the inclusion of the primary substituent of the penultimate unit was sufficient for practical purposes. Solvent effects, as calculated using the COSMO model, were found to be relatively minor. The overall methodology reproduced the available experimental data for both of these monomers within a factor of 2.

  6. Predicting multidimensional annular flow with a locally based two-fluid model

    SciTech Connect

    Antal, S.P.; Edwards, D.P.; Strayer, T.D.

    1998-06-01

    The purpose of this work was to: develop a methodology to predict annular flows using a multidimensional four-field, two-fluid Computational Fluid Dynamics (CFD) computer code; develop closure models which use the CFD predicted local velocities, phasic volume fractions, etc...; implement a numerical method which allows the discretized equations to have the same characteristics as the differential form; and compare predicted results to local flow field data taken in a R-134a working fluid test section.

  7. Accurate and high-resolution boundary conditions and flow fields in the first-class cabin of an MD-82 commercial airliner

    NASA Astrophysics Data System (ADS)

    Liu, Wei; Wen, Jizhou; Chao, Jiangyue; Yin, Weiyou; Shen, Chen; Lai, Dayi; Lin, Chao-Hsin; Liu, Junjie; Sun, Hejiang; Chen, Qingyan

    2012-09-01

    Flow fields in commercial airliner cabins are crucial for creating a thermally comfortable and healthy cabin environment. Flow fields depend on the thermo-fluid boundary conditions at the diffusers, in addition to the cabin geometry and furnishing. To study the flow fields in cabins, this paper describes a procedure to obtain the cabin geometry, boundary conditions at the diffusers, and flow fields. This investigation used a laser tracking system and reverse engineering to generate a digital model of an MD-82 aircraft cabin. Even though the measuring error by the system was very small, approximations and assumptions were needed to reduce the workload and data size. The geometric model can also be easily used to calculate the space volume. A combination of hot-sphere anemometers (HSA) and ultrasonic anemometers (UA) were applied to obtain the velocity magnitude, velocity direction, and turbulence intensity at the diffusers. The measured results indicate that the flow boundary conditions in a real cabin were rather complex and the velocity magnitude, velocity direction, and turbulence intensity varied significantly from one slot opening to another. UAs were also applied to measure the three-dimensional air velocity at 20 Hz, which could also be used to determine the turbulence intensity. Due to the instability of the flow, it should at least be measured for 4 min to obtain accurate averaged velocity and turbulence information. It was found that the flow fields were of low speed and high turbulence intensity. This study provides high quality data for validating Computational Fluid Dynamics (CFD) models, including cabin geometry, boundary conditions of diffusers, and high-resolution flow field in the first-class cabin of a functional MD-82 commercial airliner.

  8. Accurate prediction of secreted substrates and identification of a conserved putative secretion signal for type III secretion systems

    SciTech Connect

    Samudrala, Ram; Heffron, Fred; McDermott, Jason E.

    2009-04-24

    The type III secretion system is an essential component for virulence in many Gram-negative bacteria. Though components of the secretion system apparatus are conserved, its substrates, effector proteins, are not. We have used a machine learning approach to identify new secreted effectors. The method integrates evolutionary measures, such as the pattern of homologs in a range of other organisms, and sequence-based features, such as G+C content, amino acid composition and the N-terminal 30 residues of the protein sequence. The method was trained on known effectors from Salmonella typhimurium and validated on a corresponding set of effectors from Pseudomonas syringae, after eliminating effectors with detectable sequence similarity. The method was able to identify all of the known effectors in P. syringae with a specificity of 84% and sensitivity of 82%. The reciprocal validation, training on P. syringae and validating on S. typhimurium, gave similar results with a specificity of 86% when the sensitivity level was 87%. These results show that type III effectors in disparate organisms share common features. We found that maximal performance is attained by including an N-terminal sequence of only 30 residues, which agrees with previous studies indicating that this region contains the secretion signal. We then used the method to define the most important residues in this putative secretion signal. Finally, we present novel predictions of secreted effectors in S. typhimurium, some of which have been experimentally validated, and apply the method to predict secreted effectors in the genetically intractable human pathogen Chlamydia trachomatis. This approach is a novel and effective way to identify secreted effectors in a broad range of pathogenic bacteria for further experimental characterization and provides insight into the nature of the type III secretion signal.

  9. Prediction of Anomalous Blood Viscosity in Confined Shear Flow

    NASA Astrophysics Data System (ADS)

    Thiébaud, Marine; Shen, Zaiyi; Harting, Jens; Misbah, Chaouqi

    2014-06-01

    Red blood cells play a major role in body metabolism by supplying oxygen from the microvasculature to different organs and tissues. Understanding blood flow properties in microcirculation is an essential step towards elucidating fundamental and practical issues. Numerical simulations of a blood model under a confined linear shear flow reveal that confinement markedly modifies the properties of blood flow. A nontrivial spatiotemporal organization of blood elements is shown to trigger hitherto unrevealed flow properties regarding the viscosity η, namely ample oscillations of its normalized value [η]=(η-η0)/(η0ϕ) as a function of hematocrit ϕ (η0=solvent viscosity). A scaling law for the viscosity as a function of hematocrit and confinement is proposed. This finding can contribute to the conception of new strategies to efficiently detect blood disorders, via in vitro diagnosis based on confined blood rheology. It also constitutes a contribution for a fundamental understanding of rheology of confined complex fluids.

  10. Prediction of flow profiles in arteries from local measurements.

    NASA Technical Reports Server (NTRS)

    Ling, S. C.; Atabek, H. B.

    1971-01-01

    This paper develops an approximate numerical method for calculating flow profiles in arteries. The theory takes into account the nonlinear terms of the Navier-Stokes equations as well as the large deformations of the arterial wall. The method, assuming axially symmetric flow, determines velocity distribution and wall shear at a given location from the locally measured values of the pressure, pressure gradient, and pressure-radius relation. The computed results agree well with the corresponding experimental data.

  11. Transient flow thrust prediction for an ejector propulsion concept

    NASA Technical Reports Server (NTRS)

    Drummond, Colin K.

    1989-01-01

    A method for predicting transient thrust augmenting ejector characteristics is introduced. The analysis blends classic self-similar turbulent jet descriptions with a mixing region control volume analysis to predict transient effects in a new way. Details of the theoretical foundation, the solution algorithm, and sample calculations are given.

  12. Advances in the analysis and prediction of turbulent viscoelastic flows

    NASA Astrophysics Data System (ADS)

    Gatski, T. B.; Thais, L.; Mompean, G.

    2014-08-01

    It has been well-known for over six decades that the addition of minute amounts of long polymer chains to organic solvents, or water, can lead to significant turbulent drag reduction. This discovery has had many practical applications such as in pipeline fluid transport, oil well operations, vehicle design and submersible vehicle projectiles, and more recently arteriosclerosis treatment. However, it has only been the last twenty-five years that the full utilization of direct numerical simulation of such turbulent viscoelastic flows has been achieved. The unique characteristics of viscoelastic fluid flow are dictated by the nonlinear differential relationship between the flow strain rate field and the extra-stress induced by the additive polymer. A primary motivation for the analysis of these turbulent fluid flows is the understanding of the effect on the dynamic transfer of energy in the turbulent flow due to the presence of the extra-stress field induced by the presence of the viscoelastic polymer chain. Such analyses now utilize direct numerical simulation data of fully developed channel flow for the FENE-P (Finite Extendable Nonlinear Elastic - Peterlin) fluid model. Such multi-scale dynamics suggests an analysis of the transfer of energy between the various component motions that include the turbulent kinetic energy, and the mean polymeric and elastic potential energies. It is shown that the primary effect of the interaction between the turbulent and polymeric fields is to transfer energy from the turbulence to the polymer.

  13. Automatic Earthquake Shear Stress Measurement Method Developed for Accurate Time- Prediction Analysis of Forthcoming Major Earthquakes Along Shallow Active Faults

    NASA Astrophysics Data System (ADS)

    Serata, S.

    2006-12-01

    The Serata Stressmeter has been developed to measure and monitor earthquake shear stress build-up along shallow active faults. The development work made in the past 25 years has established the Stressmeter as an automatic stress measurement system to study timing of forthcoming major earthquakes in support of the current earthquake prediction studies based on statistical analysis of seismological observations. In early 1982, a series of major Man-made earthquakes (magnitude 4.5-5.0) suddenly occurred in an area over deep underground potash mine in Saskatchewan, Canada. By measuring underground stress condition of the mine, the direct cause of the earthquake was disclosed. The cause was successfully eliminated by controlling the stress condition of the mine. The Japanese government was interested in this development and the Stressmeter was introduced to the Japanese government research program for earthquake stress studies. In Japan the Stressmeter was first utilized for direct measurement of the intrinsic lateral tectonic stress gradient G. The measurement, conducted at the Mt. Fuji Underground Research Center of the Japanese government, disclosed the constant natural gradients of maximum and minimum lateral stresses in an excellent agreement with the theoretical value, i.e., G = 0.25. All the conventional methods of overcoring, hydrofracturing and deformation, which were introduced to compete with the Serata method, failed demonstrating the fundamental difficulties of the conventional methods. The intrinsic lateral stress gradient determined by the Stressmeter for the Japanese government was found to be the same with all the other measurements made by the Stressmeter in Japan. The stress measurement results obtained by the major international stress measurement work in the Hot Dry Rock Projects conducted in USA, England and Germany are found to be in good agreement with the Stressmeter results obtained in Japan. Based on this broad agreement, a solid geomechanical

  14. Predicting College Students' First Year Success: Should Soft Skills Be Taken into Consideration to More Accurately Predict the Academic Achievement of College Freshmen?

    ERIC Educational Resources Information Center

    Powell, Erica Dion

    2013-01-01

    This study presents a survey developed to measure the skills of entering college freshmen in the areas of responsibility, motivation, study habits, literacy, and stress management, and explores the predictive power of this survey as a measure of academic performance during the first semester of college. The survey was completed by 334 incoming…

  15. Predicting Antimicrobial Resistance Prevalence and Incidence from Indicators of Antimicrobial Use: What Is the Most Accurate Indicator for Surveillance in Intensive Care Units?

    PubMed Central

    Fortin, Élise; Platt, Robert W.; Fontela, Patricia S.; Buckeridge, David L.; Quach, Caroline

    2015-01-01

    Objective The optimal way to measure antimicrobial use in hospital populations, as a complement to surveillance of resistance is still unclear. Using respiratory isolates and antimicrobial prescriptions of nine intensive care units (ICUs), this study aimed to identify the indicator of antimicrobial use that predicted prevalence and incidence rates of resistance with the best accuracy. Methods Retrospective cohort study including all patients admitted to three neonatal (NICU), two pediatric (PICU) and four adult ICUs between April 2006 and March 2010. Ten different resistance / antimicrobial use combinations were studied. After adjustment for ICU type, indicators of antimicrobial use were successively tested in regression models, to predict resistance prevalence and incidence rates, per 4-week time period, per ICU. Binomial regression and Poisson regression were used to model prevalence and incidence rates, respectively. Multiplicative and additive models were tested, as well as no time lag and a one 4-week-period time lag. For each model, the mean absolute error (MAE) in prediction of resistance was computed. The most accurate indicator was compared to other indicators using t-tests. Results Results for all indicators were equivalent, except for 1/20 scenarios studied. In this scenario, where prevalence of carbapenem-resistant Pseudomonas sp. was predicted with carbapenem use, recommended daily doses per 100 admissions were less accurate than courses per 100 patient-days (p = 0.0006). Conclusions A single best indicator to predict antimicrobial resistance might not exist. Feasibility considerations such as ease of computation or potential external comparisons could be decisive in the choice of an indicator for surveillance of healthcare antimicrobial use. PMID:26710322

  16. Microdosing of a Carbon-14 Labeled Protein in Healthy Volunteers Accurately Predicts Its Pharmacokinetics at Therapeutic Dosages.

    PubMed

    Vlaming, M L H; van Duijn, E; Dillingh, M R; Brands, R; Windhorst, A D; Hendrikse, N H; Bosgra, S; Burggraaf, J; de Koning, M C; Fidder, A; Mocking, J A J; Sandman, H; de Ligt, R A F; Fabriek, B O; Pasman, W J; Seinen, W; Alves, T; Carrondo, M; Peixoto, C; Peeters, P A M; Vaes, W H J

    2015-08-01

    Preclinical development of new biological entities (NBEs), such as human protein therapeutics, requires considerable expenditure of time and costs. Poor prediction of pharmacokinetics in humans further reduces net efficiency. In this study, we show for the first time that pharmacokinetic data of NBEs in humans can be successfully obtained early in the drug development process by the use of microdosing in a small group of healthy subjects combined with ultrasensitive accelerator mass spectrometry (AMS). After only minimal preclinical testing, we performed a first-in-human phase 0/phase 1 trial with a human recombinant therapeutic protein (RESCuing Alkaline Phosphatase, human recombinant placental alkaline phosphatase [hRESCAP]) to assess its safety and kinetics. Pharmacokinetic analysis showed dose linearity from microdose (53 μg) [(14) C]-hRESCAP to therapeutic doses (up to 5.3 mg) of the protein in healthy volunteers. This study demonstrates the value of a microdosing approach in a very small cohort for accelerating the clinical development of NBEs. PMID:25869840

  17. A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

    NASA Astrophysics Data System (ADS)

    Delahaye, Thibault; Nikitin, Andrei; Rey, Michaël; Szalay, Péter G.; Tyuterev, Vladimir G.

    2014-09-01

    In this paper we report a new ground state potential energy surface for ethylene (ethene) C2H4 obtained from extended ab initio calculations. The coupled-cluster approach with the perturbative inclusion of the connected triple excitations CCSD(T) and correlation consistent polarized valence basis set cc-pVQZ was employed for computations of electronic ground state energies. The fit of the surface included 82 542 nuclear configurations using sixth order expansion in curvilinear symmetry-adapted coordinates involving 2236 parameters. A good convergence for variationally computed vibrational levels of the C2H4 molecule was obtained with a RMS(Obs.-Calc.) deviation of 2.7 cm-1 for fundamental bands centers and 5.9 cm-1 for vibrational bands up to 7800 cm-1. Large scale vibrational and rotational calculations for 12C2H4, 13C2H4, and 12C2D4 isotopologues were performed using this new surface. Energy levels for J = 20 up to 6000 cm-1 are in a good agreement with observations. This represents a considerable improvement with respect to available global predictions of vibrational levels of 13C2H4 and 12C2D4 and rovibrational levels of 12C2H4.

  18. Accurate Predictions of Mean Geomagnetic Dipole Excursion and Reversal Frequencies, Mean Paleomagnetic Field Intensity, and the Radius of Earth's Core Using McLeod's Rule

    NASA Technical Reports Server (NTRS)

    Voorhies, Coerte V.; Conrad, Joy

    1996-01-01

    The geomagnetic spatial power spectrum R(sub n)(r) is the mean square magnetic induction represented by degree n spherical harmonic coefficients of the internal scalar potential averaged over the geocentric sphere of radius r. McLeod's Rule for the magnetic field generated by Earth's core geodynamo says that the expected core surface power spectrum (R(sub nc)(c)) is inversely proportional to (2n + 1) for 1 less than n less than or equal to N(sub E). McLeod's Rule is verified by locating Earth's core with main field models of Magsat data; the estimated core radius of 3485 kn is close to the seismologic value for c of 3480 km. McLeod's Rule and similar forms are then calibrated with the model values of R(sub n) for 3 less than or = n less than or = 12. Extrapolation to the degree 1 dipole predicts the expectation value of Earth's dipole moment to be about 5.89 x 10(exp 22) Am(exp 2)rms (74.5% of the 1980 value) and the expected geomagnetic intensity to be about 35.6 (mu)T rms at Earth's surface. Archeo- and paleomagnetic field intensity data show these and related predictions to be reasonably accurate. The probability distribution chi(exp 2) with 2n+1 degrees of freedom is assigned to (2n + 1)R(sub nc)/(R(sub nc). Extending this to the dipole implies that an exceptionally weak absolute dipole moment (less than or = 20% of the 1980 value) will exist during 2.5% of geologic time. The mean duration for such major geomagnetic dipole power excursions, one quarter of which feature durable axial dipole reversal, is estimated from the modern dipole power time-scale and the statistical model of excursions. The resulting mean excursion duration of 2767 years forces us to predict an average of 9.04 excursions per million years, 2.26 axial dipole reversals per million years, and a mean reversal duration of 5533 years. Paleomagnetic data show these predictions to be quite accurate. McLeod's Rule led to accurate predictions of Earth's core radius, mean paleomagnetic field

  19. Integrating metabolic performance, thermal tolerance, and plasticity enables for more accurate predictions on species vulnerability to acute and chronic effects of global warming.

    PubMed

    Magozzi, Sarah; Calosi, Piero

    2015-01-01

    Predicting species vulnerability to global warming requires a comprehensive, mechanistic understanding of sublethal and lethal thermal tolerances. To date, however, most studies investigating species physiological responses to increasing temperature have focused on the underlying physiological traits of either acute or chronic tolerance in isolation. Here we propose an integrative, synthetic approach including the investigation of multiple physiological traits (metabolic performance and thermal tolerance), and their plasticity, to provide more accurate and balanced predictions on species and assemblage vulnerability to both acute and chronic effects of global warming. We applied this approach to more accurately elucidate relative species vulnerability to warming within an assemblage of six caridean prawns occurring in the same geographic, hence macroclimatic, region, but living in different thermal habitats. Prawns were exposed to four incubation temperatures (10, 15, 20 and 25 °C) for 7 days, their metabolic rates and upper thermal limits were measured, and plasticity was calculated according to the concept of Reaction Norms, as well as Q10 for metabolism. Compared to species occupying narrower/more stable thermal niches, species inhabiting broader/more variable thermal environments (including the invasive Palaemon macrodactylus) are likely to be less vulnerable to extreme acute thermal events as a result of their higher upper thermal limits. Nevertheless, they may be at greater risk from chronic exposure to warming due to the greater metabolic costs they incur. Indeed, a trade-off between acute and chronic tolerance was apparent in the assemblage investigated. However, the invasive species P. macrodactylus represents an exception to this pattern, showing elevated thermal limits and plasticity of these limits, as well as a high metabolic control. In general, integrating multiple proxies for species physiological acute and chronic responses to increasing

  20. Flow-dependent versus flow-independent initial perturbations for ensemble prediction

    NASA Astrophysics Data System (ADS)

    Magnusson, Linus; Nycander, Jonas; Källén, Erland

    2009-03-01

    Ensemble prediction relies on a faithful representation of initial uncertainties in a forecasting system. Early research on initial perturbation methods tested random perturbations by adding `white noise' to the analysis. Here, an alternative kind of random perturbations is introduced by using the difference between two randomly chosen atmospheric states (i.e. analyses). It yields perturbations (random field, RF, perturbations) in approximate flow balance. The RF method is compared with the operational singular vector based ensemble at European Centre for Medium Range Weather Forecasts (ECMWF) and the ensemble transform (ET) method. All three methods have been implemented on the ECMWF IFS-model with resolution TL255L40. The properties of the different perturbation methods have been investigated both by comparing the dynamical properties and the quality of the ensembles in terms of different skill scores. The results show that the RF perturbations initially have the same dynamical properties as the natural variability of the atmosphere. After a day of integration, the perturbations from all three methods converge. The skill scores indicate a statistically significant advantage for the RF method for the first 2-3 d for the most of the evaluated parameters. For the medium range (3-8 d), the differences are very small.

  1. Three-dimensional computational prediction of cerebrospinal fluid flow in the human brain.

    PubMed

    Sweetman, Brian; Xenos, Michalis; Zitella, Laura; Linninger, Andreas A

    2011-02-01

    A three-dimensional model of the human cerebrospinal fluid (CSF) spaces is presented. Patient-specific brain geometries were reconstructed from magnetic resonance images. The model was validated by comparing the predicted flow rates with Cine phase-contrast MRI measurements. The model predicts the complex CSF flow patterns and pressures in the ventricular system and subarachnoid space of a normal subject. The predicted maximum rostral to caudal CSF flow in the pontine cistern precedes the maximum rostral to caudal flow in the ventricles by about 10% of the cardiac cycle. This prediction is in excellent agreement with the subject-specific flow data. The computational results quantify normal intracranial dynamics and provide a basis for analyzing diseased intracranial dynamics.

  2. Infectious titres of sheep scrapie and bovine spongiform encephalopathy agents cannot be accurately predicted from quantitative laboratory test results.

    PubMed

    González, Lorenzo; Thorne, Leigh; Jeffrey, Martin; Martin, Stuart; Spiropoulos, John; Beck, Katy E; Lockey, Richard W; Vickery, Christopher M; Holder, Thomas; Terry, Linda

    2012-11-01

    It is widely accepted that abnormal forms of the prion protein (PrP) are the best surrogate marker for the infectious agent of prion diseases and, in practice, the detection of such disease-associated (PrP(d)) and/or protease-resistant (PrP(res)) forms of PrP is the cornerstone of diagnosis and surveillance of the transmissible spongiform encephalopathies (TSEs). Nevertheless, some studies question the consistent association between infectivity and abnormal PrP detection. To address this discrepancy, 11 brain samples of sheep affected with natural scrapie or experimental bovine spongiform encephalopathy were selected on the basis of the magnitude and predominant types of PrP(d) accumulation, as shown by immunohistochemical (IHC) examination; contra-lateral hemi-brain samples were inoculated at three different dilutions into transgenic mice overexpressing ovine PrP and were also subjected to quantitative analysis by three biochemical tests (BCTs). Six samples gave 'low' infectious titres (10⁶·⁵ to 10⁶·⁷ LD₅₀ g⁻¹) and five gave 'high titres' (10⁸·¹ to ≥ 10⁸·⁷ LD₅₀ g⁻¹) and, with the exception of the Western blot analysis, those two groups tended to correspond with samples with lower PrP(d)/PrP(res) results by IHC/BCTs. However, no statistical association could be confirmed due to high individual sample variability. It is concluded that although detection of abnormal forms of PrP by laboratory methods remains useful to confirm TSE infection, infectivity titres cannot be predicted from quantitative test results, at least for the TSE sources and host PRNP genotypes used in this study. Furthermore, the near inverse correlation between infectious titres and Western blot results (high protease pre-treatment) argues for a dissociation between infectivity and PrP(res).

  3. A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

    SciTech Connect

    Delahaye, Thibault Rey, Michaël Tyuterev, Vladimir G.; Nikitin, Andrei; Szalay, Péter G.

    2014-09-14

    In this paper we report a new ground state potential energy surface for ethylene (ethene) C{sub 2}H{sub 4} obtained from extended ab initio calculations. The coupled-cluster approach with the perturbative inclusion of the connected triple excitations CCSD(T) and correlation consistent polarized valence basis set cc-pVQZ was employed for computations of electronic ground state energies. The fit of the surface included 82 542 nuclear configurations using sixth order expansion in curvilinear symmetry-adapted coordinates involving 2236 parameters. A good convergence for variationally computed vibrational levels of the C{sub 2}H{sub 4} molecule was obtained with a RMS(Obs.–Calc.) deviation of 2.7 cm{sup −1} for fundamental bands centers and 5.9 cm{sup −1} for vibrational bands up to 7800 cm{sup −1}. Large scale vibrational and rotational calculations for {sup 12}C{sub 2}H{sub 4}, {sup 13}C{sub 2}H{sub 4}, and {sup 12}C{sub 2}D{sub 4} isotopologues were performed using this new surface. Energy levels for J = 20 up to 6000 cm{sup −1} are in a good agreement with observations. This represents a considerable improvement with respect to available global predictions of vibrational levels of {sup 13}C{sub 2}H{sub 4} and {sup 12}C{sub 2}D{sub 4} and rovibrational levels of {sup 12}C{sub 2}H{sub 4}.

  4. Noncontrast computed tomography can predict the outcome of shockwave lithotripsy via accurate stone measurement and abdominal fat distribution determination.

    PubMed

    Geng, Jiun-Hung; Tu, Hung-Pin; Shih, Paul Ming-Chen; Shen, Jung-Tsung; Jang, Mei-Yu; Wu, Wen-Jen; Li, Ching-Chia; Chou, Yii-Her; Juan, Yung-Shun

    2015-01-01

    Urolithiasis is a common disease of the urinary system. Extracorporeal shockwave lithotripsy (SWL) has become one of the standard treatments for renal and ureteral stones; however, the success rates range widely and failure of stone disintegration may cause additional outlay, alternative procedures, and even complications. We used the data available from noncontrast abdominal computed tomography (NCCT) to evaluate the impact of stone parameters and abdominal fat distribution on calculus-free rates following SWL. We retrospectively reviewed 328 patients who had urinary stones and had undergone SWL from August 2012 to August 2013. All of them received pre-SWL NCCT; 1 month after SWL, radiography was arranged to evaluate the condition of the fragments. These patients were classified into stone-free group and residual stone group. Unenhanced computed tomography variables, including stone attenuation, abdominal fat area, and skin-to-stone distance (SSD) were analyzed. In all, 197 (60%) were classified as stone-free and 132 (40%) as having residual stone. The mean ages were 49.35 ± 13.22 years and 55.32 ± 13.52 years, respectively. On univariate analysis, age, stone size, stone surface area, stone attenuation, SSD, total fat area (TFA), abdominal circumference, serum creatinine, and the severity of hydronephrosis revealed statistical significance between these two groups. From multivariate logistic regression analysis, the independent parameters impacting SWL outcomes were stone size, stone attenuation, TFA, and serum creatinine. [Adjusted odds ratios and (95% confidence intervals): 9.49 (3.72-24.20), 2.25 (1.22-4.14), 2.20 (1.10-4.40), and 2.89 (1.35-6.21) respectively, all p < 0.05]. In the present study, stone size, stone attenuation, TFA and serum creatinine were four independent predictors for stone-free rates after SWL. These findings suggest that pretreatment NCCT may predict the outcomes after SWL. Consequently, we can use these predictors for selecting

  5. Transonic Turbulent Flow Predictions With Two-Equation Turbulence Models

    NASA Technical Reports Server (NTRS)

    Liou, William W.; Shih, Tsan-Hsing

    1996-01-01

    Solutions of the Favre-averaged Navier-Stokes equations for two well-documented transonic turbulent flows are compared in detail with existing experimental data. While the boundary layer in the first case remains attached, a region of extensive flow separation has been observed in the second case. Two recently developed k-epsilon, two-equation, eddy-viscosity models are used to model the turbulence field. These models satisfy the realizability constraints of the Reynolds stresses. Comparisons with the measurements are made for the wall pressure distribution, the mean streamwise velocity profiles, and turbulent quantities. Reasonably good agreement is obtained with the experimental data.

  6. Variational assimilation of land surface temperature observations for enhanced river flow predictions

    NASA Astrophysics Data System (ADS)

    Ercolani, Giulia; Castelli, Fabio

    2016-04-01

    Data assimilation (DA) has the potential of improving hydrologic forecasts. However, many issues arise in case it is employed for spatially distributed hydrologic models that describes processes in various compartments: large dimensionality of the inverse problem, layers governed by different equations, non-linear and discontinuous model structure, complex topology of domains such as surface drainage and river network.On the other hand, integrated models offer the possibility of improving prediction of specific states by exploiting observations of quantities belonging to other compartments. In terms of forecasting river discharges, and hence for their enhancement, soil moisture is a key variable, since it determines the partitioning of rainfall into infiltration and surface runoff. However, soil moisture measurements are affected by issues that could prevent a successful DA and an actual improvement of discharge predictions.In-situ measurements suffer a dramatic spatial scarcity, while observations from satellite are barely accurate and provide spatial information only at a very coarse scale (around 40 km).Hydrologic models that explicitly represent land surface processes of coupled water and energy balance provide a valid alternative to direct DA of soil moisture.They gives the possibility of inferring soil moisture states through DA of remotely sensed Land Surface Temperature (LST), whose measurements are more accurate and with a higher spatial resolution in respect to those of soil moisture. In this work we present the assimilation of LST data in a hydrologic model (Mobidic) that is part of the operational forecasting chain for the Arno river, central Italy, with the aim of improving flood predictions. Mobidic is a raster based, continuous in time and distributed in space hydrologic model, with coupled mass and energy balance at the surface and coupled groundwater and surface hydrology. The variational approach is adopted for DA, since it requires less

  7. The use of flow cytometry to accurately ascertain total and viable counts of Lactobacillus rhamnosus in chocolate.

    PubMed

    Raymond, Yves; Champagne, Claude P

    2015-04-01

    The goals of this study were to evaluate the precision and accuracy of flow cytometry (FC) methodologies in the evaluation of populations of probiotic bacteria (Lactobacillus rhamnosus R0011) in two commercial dried forms, and ascertain the challenges in enumerating them in a chocolate matrix. FC analyses of total (FC(T)) and viable (FC(V)) counts in liquid or dried cultures were almost two times more precise (reproducible) than traditional direct microscopic counts (DCM) or colony forming units (CFU). With FC, it was possible to ascertain low levels of dead cells (FC(D)) in fresh cultures, which is not possible with traditional CFU and DMC methodologies. There was no interference of chocolate solids on FC counts of probiotics when inoculation was above 10(7) bacteria per g. Addition of probiotics in chocolate at 40 °C resulted in a 37% loss in viable cells. Blending of the probiotic powder into chocolate was not uniform which raised a concern that the precision of viable counts could suffer. FCT data can serve to identify the correct inoculation level of a sample, and viable counts (FCV or CFU) can subsequently be better interpreted.

  8. An Accurate GPS-IMU/DR Data Fusion Method for Driverless Car Based on a Set of Predictive Models and Grid Constraints.

    PubMed

    Wang, Shiyao; Deng, Zhidong; Yin, Gang

    2016-02-24

    A high-performance differential global positioning system (GPS)  receiver with real time kinematics provides absolute localization for driverless cars. However, it is not only susceptible to multipath effect but also unable to effectively fulfill precise error correction in a wide range of driving areas. This paper proposes an accurate GPS-inertial measurement unit (IMU)/dead reckoning (DR) data fusion method based on a set of predictive models and occupancy grid constraints. First, we employ a set of autoregressive and moving average (ARMA) equations that have different structural parameters to build maximum likelihood models of raw navigation. Second, both grid constraints and spatial consensus checks on all predictive results and current measurements are required to have removal of outliers. Navigation data that satisfy stationary stochastic process are further fused to achieve accurate localization results. Third, the standard deviation of multimodal data fusion can be pre-specified by grid size. Finally, we perform a lot of field tests on a diversity of real urban scenarios. The experimental results demonstrate that the method can significantly smooth small jumps in bias and considerably reduce accumulated position errors due to DR. With low computational complexity, the position accuracy of our method surpasses existing state-of-the-arts on the same dataset and the new data fusion method is practically applied in our driverless car.

  9. An Accurate GPS-IMU/DR Data Fusion Method for Driverless Car Based on a Set of Predictive Models and Grid Constraints

    PubMed Central

    Wang, Shiyao; Deng, Zhidong; Yin, Gang

    2016-01-01

    A high-performance differential global positioning system (GPS)  receiver with real time kinematics provides absolute localization for driverless cars. However, it is not only susceptible to multipath effect but also unable to effectively fulfill precise error correction in a wide range of driving areas. This paper proposes an accurate GPS–inertial measurement unit (IMU)/dead reckoning (DR) data fusion method based on a set of predictive models and occupancy grid constraints. First, we employ a set of autoregressive and moving average (ARMA) equations that have different structural parameters to build maximum likelihood models of raw navigation. Second, both grid constraints and spatial consensus checks on all predictive results and current measurements are required to have removal of outliers. Navigation data that satisfy stationary stochastic process are further fused to achieve accurate localization results. Third, the standard deviation of multimodal data fusion can be pre-specified by grid size. Finally, we perform a lot of field tests on a diversity of real urban scenarios. The experimental results demonstrate that the method can significantly smooth small jumps in bias and considerably reduce accumulated position errors due to DR. With low computational complexity, the position accuracy of our method surpasses existing state-of-the-arts on the same dataset and the new data fusion method is practically applied in our driverless car. PMID:26927108

  10. An Accurate GPS-IMU/DR Data Fusion Method for Driverless Car Based on a Set of Predictive Models and Grid Constraints.

    PubMed

    Wang, Shiyao; Deng, Zhidong; Yin, Gang

    2016-01-01

    A high-performance differential global positioning system (GPS)  receiver with real time kinematics provides absolute localization for driverless cars. However, it is not only susceptible to multipath effect but also unable to effectively fulfill precise error correction in a wide range of driving areas. This paper proposes an accurate GPS-inertial measurement unit (IMU)/dead reckoning (DR) data fusion method based on a set of predictive models and occupancy grid constraints. First, we employ a set of autoregressive and moving average (ARMA) equations that have different structural parameters to build maximum likelihood models of raw navigation. Second, both grid constraints and spatial consensus checks on all predictive results and current measurements are required to have removal of outliers. Navigation data that satisfy stationary stochastic process are further fused to achieve accurate localization results. Third, the standard deviation of multimodal data fusion can be pre-specified by grid size. Finally, we perform a lot of field tests on a diversity of real urban scenarios. The experimental results demonstrate that the method can significantly smooth small jumps in bias and considerably reduce accumulated position errors due to DR. With low computational complexity, the position accuracy of our method surpasses existing state-of-the-arts on the same dataset and the new data fusion method is practically applied in our driverless car. PMID:26927108

  11. A convenient method for calculation of ionic diffusion coefficients for accurate selected ion flow tube mass spectrometry, SIFT-MS

    NASA Astrophysics Data System (ADS)

    Dryahina, K.; Spanel, P.

    2005-07-01

    A method to calculate diffusion coefficients of ions important for the selected ion flow tube mass spectrometry, SIFT-MS, is presented. The ions, on which this method is demonstrated, include the SIFT-MS precursors H3O+(H2O)0,1,2,3, NO.+(H2O)0,1,2 and O2+ and the product ions relevant to analysis of breath trace metabolites ammonia (NH3+(H2O)0,1,2, NH4+(H2O)0,1,2), acetaldehyde (C2H4OH+(H2O)0,1,2), acetone (CH3CO+, (CH3)2CO+, (CH3)2COH+(H2O)0,1, (CH3)2CO.NO+), ethanol (C2H5OHH+(H2O)0,1,2) and isoprene (C5H7+, C5H8+, C5H9+). Theoretical model of the (12, 4) potential for interaction between the ions and the helium atoms is used, with the repulsive part approximated by the mean hard-sphere cross section and the attractive part describing ion-induced dipole interactions. The reduced zero-field mobilities at 300 K are calculated using the Viehland and Mason theory [L.A. Viehland, S.L. Lin, E.A. Mason, At. Data Nucl. Data Tables, 60 (1995) 37-95], parameterised by a simple formula as a function of the mean hard-sphere cross section, and converted to diffusion coefficients using the Einstein relation. The method is tested on a set of experimental data for simple ions and cluster ions.

  12. Profile-QSAR: a novel meta-QSAR method that combines activities across the kinase family to accurately predict affinity, selectivity, and cellular activity.

    PubMed

    Martin, Eric; Mukherjee, Prasenjit; Sullivan, David; Jansen, Johanna

    2011-08-22

    Profile-QSAR is a novel 2D predictive model building method for kinases. This "meta-QSAR" method models the activity of each compound against a new kinase target as a linear combination of its predicted activities against a large panel of 92 previously studied kinases comprised from 115 assays. Profile-QSAR starts with a sparse incomplete kinase by compound (KxC) activity matrix, used to generate Bayesian QSAR models for the 92 "basis-set" kinases. These Bayesian QSARs generate a complete "synthetic" KxC activity matrix of predictions. These synthetic activities are used as "chemical descriptors" to train partial-least squares (PLS) models, from modest amounts of medium-throughput screening data, for predicting activity against new kinases. The Profile-QSAR predictions for the 92 kinases (115 assays) gave a median external R²(ext) = 0.59 on 25% held-out test sets. The method has proven accurate enough to predict pairwise kinase selectivities with a median correlation of R²(ext) = 0.61 for 958 kinase pairs with at least 600 common compounds. It has been further expanded by adding a "C(k)XC" cellular activity matrix to the KxC matrix to predict cellular activity for 42 kinase driven cellular assays with median R²(ext) = 0.58 for 24 target modulation assays and R²(ext) = 0.41 for 18 cell proliferation assays. The 2D Profile-QSAR, along with the 3D Surrogate AutoShim, are the foundations of an internally developed iterative medium-throughput screening (IMTS) methodology for virtual screening (VS) of compound archives as an alternative to experimental high-throughput screening (HTS). The method has been applied to 20 actual prospective kinase projects. Biological results have so far been obtained in eight of them. Q² values ranged from 0.3 to 0.7. Hit-rates at 10 uM for experimentally tested compounds varied from 25% to 80%, except in K5, which was a special case aimed specifically at finding "type II" binders, where none of the compounds were predicted to be

  13. Impact of the chosen turbulent flow empirical model on the prediction of sound radiation and vibration by aircraft panels

    NASA Astrophysics Data System (ADS)

    Rocha, Joana

    2016-07-01

    A precise definition of the turbulent boundary layer excitation is required to accurately predict the sound radiation and surface vibration levels, produced by an aircraft panel excited turbulent flow during flight. Hence, any existing inaccuracy on turbulent boundary layer excitation models leads to an inaccurate prediction of the panel response. A number of empirical models have been developed over the years to provide the turbulent boundary layer wall pressure spectral density. However, different empirical models provide dissimilar predictions for the wall pressure spectral density. The objective of the present study is to investigate and quantify the impact of the chosen empirical model on the predicted radiated sound power, and on the predicted panel surface acceleration levels. This study provides a novel approach and a detailed analysis on the use of different turbulent boundary layer wall pressure empirical models, and impact on mathematical predictions. Closed-form mathematical relationships are developed, and recommendations are provided for the level of deviation and uncertainty associated to different models, in relation to a baseline model, both for panel surface acceleration and radiated sound power.

  14. Considerations in predicting burnout of cylinders in flow boiling

    SciTech Connect

    Sadasivan, P.; Lienhard, J.H. )

    1992-02-01

    Previous investigations of the critical heat flux in flow boiling have resulted in widely different hydrodynamic mechanisms for the occurrence of burnout. Results of the present study indicate that existing models are not completely realistic representations of the process. The present study sorts out the influences of the far-wake bubble breakoff and vapor sheet characteristics, gravity, surface wettability, and heater surface temperature distribution on the peak heat flux in flow boiling on cylindrical heaters. The results indicate that burnout is dictated by near-surface effects. The controlling factor appears to be the vapor escape pattern close to the heater surface. It is also shown that a deficiency of liquid at the downstream end of the heater surface is not the cause of burnout.

  15. Fluid Flow Prediction with Development System Interwell Connectivity Influence

    NASA Astrophysics Data System (ADS)

    Bolshakov, M.; Deeva, T.; Pustovskikh, A.

    2016-03-01

    In this paper interwell connectivity has been studied. First of all, literature review of existing methods was made which is divided into three groups: Statistically-Based Methods, Material (fluid) Propagation-Based Methods and Potential (pressure) Change Propagation-Based Method. The disadvantages of the first and second groups are as follows: methods do not involve fluid flow through porous media, ignore any changes of well conditions (BHP, skin factor, etc.). The last group considers changes of well conditions and fluid flow through porous media. In this work Capacitance method (CM) has been chosen for research. This method is based on material balance and uses weight coefficients lambdas to assess well influence. In the next step synthetic model was created for examining CM. This model consists of an injection well and a production well. CM gave good results, it means that flow rates which were calculated by analytical method (CM) show matching with flow rate in model. Further new synthetic model was created which includes six production and one injection wells. This model represents seven-spot pattern. To obtain lambdas weight coefficients, the delta function was entered using by minimization algorithm. Also synthetic model which has three injectors and thirteen producer wells was created. This model simulates seven-spot pattern production system. Finally Capacitance method (CM) has been adjusted on real data of oil Field Ω. In this case CM does not give enough satisfying results in terms of field data liquid rate. In conclusion, recommendations to simplify CM calculations were given. Field Ω is assumed to have one injection and one production wells. In this case, satisfying results for production rates and cumulative production were obtained.

  16. FLUSH - PREDICTION OF FLOW PARAMETERS OF SLUSH HYDROGEN

    NASA Technical Reports Server (NTRS)

    Hardy, T.

    1994-01-01

    Slush hydrogen, a mixture of the solid and liquid phases of hydrogen, is a possible source of fuel for the National Aerospace Plane (NASP) Project. Advantages of slush hydrogen over liquid hydrogen include greater heat capacity and greater density. However, practical use of slush hydrogen as a fuel requires systems of lines, valves, etc. which are designed to deliver the fuel in slush form with minimal solid loss as a result of pipe heating or flow friction. Engineers involved with the NASP Project developed FLUSH to calculate the pressure drop and slush hydrogen solid fraction loss for steady-state, one-dimensional flow. FLUSH solves the steady-state, one-dimensional energy equation and the Bernoulli equation for pipe flow. The program performs these calculations for each two-node element--straight pipe length, elbow, valve, fitting, or other part of the piping system--specified by the user. The user provides flow rate, upstream pressure, initial solid hydrogen fraction, element heat leak, and element parameters such as length and diameter. For each element, FLUSH first calculates the pressure drop, then figures the slush solid fraction exiting the element. The code employs GASPLUS routines to calculate thermodynamic properties for the slush hydrogen. FLUSH is written in FORTRAN IV for DEC VAX series computers running VMS. An executable is provided on the tape. The GASPLUS physical properties routines which are required for building the executable are included as one object library on the program media (full source code for GASPLUS is available separately as COSMIC Program Number LEW-15091). FLUSH is available in DEC VAX BACKUP format on a 9-track 1600 BPI magnetic tape (standard media) or on a TK50 tape cartridge. FLUSH was developed in 1989.

  17. Using Prediction Markets to Track Information Flows: Evidence from Google

    NASA Astrophysics Data System (ADS)

    Cowgill, Bo; Wolfers, Justin; Zitzewitz, Eric

    Since 2005, Google has conducted the largest corporate experiment with prediction markets we are aware of. In this paper, we illustrate how markets can be used to study how an organization processes information. We show that market participants are not typical of Google’s workforce, and that market participation and success is skewed towards Google’s engineering and quantitatively oriented employees.

  18. Use of finite volume radiation for predicting the Knudsen minimum in 2D channel flow

    SciTech Connect

    Malhotra, Chetan P.; Mahajan, Roop L.

    2014-12-09

    In an earlier paper we employed an analogy between surface-to-surface radiation and free-molecular flow to model Knudsen flow through tubes and onto planes. In the current paper we extend the analogy between thermal radiation and molecular flow to model the flow of a gas in a 2D channel across all regimes of rarefaction. To accomplish this, we break down the problem of gaseous flow into three sub-problems (self-diffusion, mass-motion and generation of pressure gradient) and use the finite volume method for modeling radiation through participating media to model the transport in each sub-problem as a radiation problem. We first model molecular self-diffusion in the stationary gas by modeling the transport of the molecular number density through the gas starting from the analytical asymptote for free-molecular flow to the kinetic theory limit of gaseous self-diffusion. We then model the transport of momentum through the gas at unit pressure gradient to predict Poiseuille flow and slip flow in the 2D gas. Lastly, we predict the generation of pressure gradient within the gas due to molecular collisions by modeling the transport of the forces generated due to collisions per unit volume of gas. We then proceed to combine the three radiation problems to predict flow of the gas over the entire Knudsen number regime from free-molecular to transition to continuum flow and successfully capture the Knudsen minimum at Kn ∼ 1.

  19. Noise produced by turbulent flow into a rotor: Theory manual for atmospheric turbulence prediction and mean flow and turbulence contraction prediction

    NASA Technical Reports Server (NTRS)

    Simonich, J. C.

    1989-01-01

    Prediction of helicopter main rotor noise due to ingestion of atmospheric turbulence was analyzed. The analysis combines several different models that describe the fluid mechanics of the turbulence and the ingestion process. Two models, atmospheric turbulence, and mean flow and turbulence contraction were covered. The third model, covered in a separate report, describes the rotor acoustic mode. The method incorporates the atmospheric turbulence model and a rapid distortion turbulence contraction description to determine the statistics of the anisotropic turbulence at the rotor plane. The analytical basis for a module was provided which was incorporated in NASA's ROTONET helicopter noise prediction program. The mean flow and turbulence statistics associated with the atmospheric boundary layer were modeled including effects of atmospheric stability length, wind speed, and altitude. The turbulence distortion process is modeled as a deformation of vortex filaments (which represent the turbulence field) by a mean flow field due to the rotor inflow.

  20. The prediction of steady, three-dimensional flow in pressurized water-stream generators

    NASA Astrophysics Data System (ADS)

    Hulme, G.; Phelps, P. J.; Spalding, D. B.; Tatchell, D. G.

    A calculation procedure is described for three dimensional flow and heat transfer in stea generators. Options are provided to calculate slip between the phases, and to treat the flow as homogeneous (i.e., phase velocities equal). Typical homogeneous-flow results are shown for a steam generator of the type used in pressurized-water reactors. The predicted effect of removing the flow-distribution plate is illustrated. These results, and others reported elsewhere, show that practical, three dimensional predictions of steam generator flow phenomena can now be made. These can be utilised by designers and operators to: improve performance at the design stage by, for example, examining effects of flow distributing devices on performance; analyze the effects of changes in operating conditions, or deterioration, which occur during use; or, examine the causes of failure in use, and the effectiveness of proposed cures.

  1. Simple numerical method for predicting steady compressible flows

    NASA Technical Reports Server (NTRS)

    Vonlavante, Ernst; Nelson, N. Duane

    1986-01-01

    A numerical method for solving the isenthalpic form of the governing equations for compressible viscous and inviscid flows was developed. The method was based on the concept of flux vector splitting in its implicit form. The method was tested on several demanding inviscid and viscous configurations. Two different forms of the implicit operator were investigated. The time marching to steady state was accelerated by the implementation of the multigrid procedure. Its various forms very effectively increased the rate of convergence of the present scheme. High quality steady state results were obtained in most of the test cases; these required only short computational times due to the relative efficiency of the basic method.

  2. A wall-less poly(vinyl alcohol) cryogel flow phantom with accurate scattering properties for transcranial Doppler ultrasound propagation channels analysis.

    PubMed

    Weir, Alexander J; Sayer, Robin; Cheng-Xiang Wang; Parks, Stuart

    2015-08-01

    Medical phantoms are frequently required to verify image and signal processing systems, and are often used to support algorithm development for a wide range of imaging and blood flow assessments. A phantom with accurate scattering properties is a crucial requirement when assessing the effects of multi-path propagation channels during the development of complex signal processing techniques for Transcranial Doppler (TCD) ultrasound. The simulation of physiological blood flow in a phantom with tissue and blood equivalence can be achieved using a variety of techniques. In this paper, poly (vinyl alcohol) cryogel (PVA-C) tissue mimicking material (TMM) is evaluated in conjunction with a number of potential scattering agents. The acoustic properties of the TMMs are assessed and an acoustic velocity of 1524ms(-1), an attenuation coefficient of (0:49) × 10(-4)fdBm(1)Hz(-1), a characteristic impedance of (1.72) × 10(6)Kgm(-2)s(-1) and a backscatter coefficient of (1.12) × 10(-28)f(4)m(-1)Hz(-4)sr(-1) were achieved using 4 freeze-thaw cycles and an aluminium oxide (Al(2)O(3)) scattering agent. This TMM was used to make an anatomically realistic wall-less flow phantom for studying the effects of multipath propagation in TCD ultrasound.

  3. Accurate detection of on-state quantum dot and biomolecules in a microfluidic flow with single-molecule two-color coincidence detection.

    PubMed

    Zhang, Chun-Yang; Yang, Kun

    2010-05-01

    Due to their unique optical and electronic properties, quantum dots (QDs) have been widely used in a variety of biosensors for sensitive detection of biomarkers and small molecules. However, single QD exhibits dynamic fluctuation of fluorescence intensity (i.e., blinking) with the transition between on and off states, which adversely influences the development of QD-based optical biosensors. Therefore, the methods for efficient evaluation of on-state QD are especially important and highly desirable. In this paper, a novel and unique approach based on single-molecule two-color coincidence detection is developed to simply and accurately evaluate the on-state QDs in a microfluidic flow. Our results demonstrate that improved QDs in the on state are detected in a microfluidic flow in comparison with that in the Brownian motion state, thus paving the way to the development of single QD-based biosensors for sensitive detection of low-abundance biomolecules. This single-molecule two-color coincidence detection has been applied for the homegeneous detection of nucleic acids in a microfluidic flow with the detection sensitivity of 5.0 fM.

  4. Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound-Kinase Activities: A Way toward Selective Promiscuity by Design?

    PubMed

    Christmann-Franck, Serge; van Westen, Gerard J P; Papadatos, George; Beltran Escudie, Fanny; Roberts, Alexander; Overington, John P; Domine, Daniel

    2016-09-26

    Drug discovery programs frequently target members of the human kinome and try to identify small molecule protein kinase inhibitors, primarily for cancer treatment, additional indications being increasingly investigated. One of the challenges is controlling the inhibitors degree of selectivity, assessed by in vitro profiling against panels of protein kinases. We manually extracted, compiled, and standardized such profiles published in the literature: we collected 356 908 data points corresponding to 482 protein kinases, 2106 inhibitors, and 661 patents. We then analyzed this data set in terms of kinome coverage, results reproducibility, popularity, and degree of selectivity of both kinases and inhibitors. We used the data set to create robust proteochemometric models capable of predicting kinase activity (the ligand-target space was modeled with an externally validated RMSE of 0.41 ± 0.02 log units and R02 0.74 ± 0.03), in order to account for missing or unreliable measurements. The influence on the prediction quality of parameters such as number of measurements, Murcko scaffold frequency or inhibitor type was assessed. Interpretation of the models enabled to highlight inhibitors and kinases properties correlated with higher affinities, and an analysis in the context of kinases crystal structures was performed. Overall, the models quality allows the accurate prediction of kinase-inhibitor activities and their structural interpretation, thus paving the way for the rational design of compounds with a targeted selectivity profile.

  5. Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound–Kinase Activities: A Way toward Selective Promiscuity by Design?

    PubMed Central

    2016-01-01

    Drug discovery programs frequently target members of the human kinome and try to identify small molecule protein kinase inhibitors, primarily for cancer treatment, additional indications being increasingly investigated. One of the challenges is controlling the inhibitors degree of selectivity, assessed by in vitro profiling against panels of protein kinases. We manually extracted, compiled, and standardized such profiles published in the literature: we collected 356 908 data points corresponding to 482 protein kinases, 2106 inhibitors, and 661 patents. We then analyzed this data set in terms of kinome coverage, results reproducibility, popularity, and degree of selectivity of both kinases and inhibitors. We used the data set to create robust proteochemometric models capable of predicting kinase activity (the ligand–target space was modeled with an externally validated RMSE of 0.41 ± 0.02 log units and R02 0.74 ± 0.03), in order to account for missing or unreliable measurements. The influence on the prediction quality of parameters such as number of measurements, Murcko scaffold frequency or inhibitor type was assessed. Interpretation of the models enabled to highlight inhibitors and kinases properties correlated with higher affinities, and an analysis in the context of kinases crystal structures was performed. Overall, the models quality allows the accurate prediction of kinase-inhibitor activities and their structural interpretation, thus paving the way for the rational design of compounds with a targeted selectivity profile. PMID:27482722

  6. Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound-Kinase Activities: A Way toward Selective Promiscuity by Design?

    PubMed

    Christmann-Franck, Serge; van Westen, Gerard J P; Papadatos, George; Beltran Escudie, Fanny; Roberts, Alexander; Overington, John P; Domine, Daniel

    2016-09-26

    Drug discovery programs frequently target members of the human kinome and try to identify small molecule protein kinase inhibitors, primarily for cancer treatment, additional indications being increasingly investigated. One of the challenges is controlling the inhibitors degree of selectivity, assessed by in vitro profiling against panels of protein kinases. We manually extracted, compiled, and standardized such profiles published in the literature: we collected 356 908 data points corresponding to 482 protein kinases, 2106 inhibitors, and 661 patents. We then analyzed this data set in terms of kinome coverage, results reproducibility, popularity, and degree of selectivity of both kinases and inhibitors. We used the data set to create robust proteochemometric models capable of predicting kinase activity (the ligand-target space was modeled with an externally validated RMSE of 0.41 ± 0.02 log units and R02 0.74 ± 0.03), in order to account for missing or unreliable measurements. The influence on the prediction quality of parameters such as number of measurements, Murcko scaffold frequency or inhibitor type was assessed. Interpretation of the models enabled to highlight inhibitors and kinases properties correlated with higher affinities, and an analysis in the context of kinases crystal structures was performed. Overall, the models quality allows the accurate prediction of kinase-inhibitor activities and their structural interpretation, thus paving the way for the rational design of compounds with a targeted selectivity profile. PMID:27482722

  7. Predictive Modeling of the Evolution of Fault Structure: 3-D Modeling and Coupled Geomechanical/Flow Simulation

    NASA Astrophysics Data System (ADS)

    Thornton, D. A.; Crook, A. J. L.

    2014-09-01

    Reconstruction of geological structures has the potential to provide additional insight into the effect of the depositional history on the current-day geomechanical and hydro-geologic state. Accurate modeling of the reconstruction process is, however, complex, necessitating advanced procedures for the prediction of fault formation and evolution within fully coupled geomechanical, fluid flow and temperature fields. In this paper, a 3-D computational approach is presented that is able to forward model complex structural evolution with multiple intersecting faults that exhibit large relative movement within a coupled geomechanical/flow environment. The approach adopts the Lagrangian method, complemented by robust and efficient automated adaptive meshing techniques, an elasto-plastic constitutive model based on critical state concepts, and global energy dissipation regularized by inclusion of fracture energy in the equations governing state variable evolution. The proposed model is validated by comparison of 2-D plane strain and 3-D thin-slice predictions of a bench-scale experiment, and then applied to two conceptual coupled geomechanical/fluid flow field-scale benchmarks.

  8. Predicting the impact of lava flows at Mount Etna, Italy

    NASA Astrophysics Data System (ADS)

    Crisci, Gino M.; Avolio, Maria V.; Behncke, Boris; D'Ambrosio, Donato; di Gregorio, Salvatore; Lupiano, Valeria; Neri, Marco; Rongo, Rocco; Spataro, William

    2010-04-01

    Forecasting the time, nature, and impact of future eruptions is difficult at volcanoes such as Mount Etna, in Italy, where eruptions occur from the summit and on the flanks, affecting areas distant from each other. Nonetheless, the identification and quantification of areas at risk from new eruptions are fundamental for mitigating potential human casualties and material damage. Here, we present new results from the application of a methodology to define flexible high-resolution lava invasion susceptibility maps based on a reliable computational model for simulating lava flows at Etna and on a validation procedure for assessing the correctness of susceptibility mapping in the study area. Furthermore, specific scenarios can be extracted at any time from the simulation database, for land use and civil defense planning in the long term, to quantify, in real time, the impact of an imminent eruption, and to assess the efficiency of protective measures.

  9. Prediction of Flow-Limiting Fractional Flow Reserve in Patients With Stable Coronary Artery Disease Based on Quantitative Myocardial Perfusion Imaging.

    PubMed

    Tanaka, Haruki; Takahashi, Teruyuki; Kozono, Nami; Tanakamaru, Yoshiki; Ohashi, Norihiko; Yasunobu, Yuji; Tanaka, Koichi; Okada, Takenori; Kaseda, Shunichi; Nakanishi, Toshio; Kihara, Yasuki

    2016-05-01

    Although fractional flow reserve (FFR) and myocardial perfusion imaging (MPI) findings fundamentally differ, several cohort studies have revealed that these findings correlate. Here, we investigated whether flow-limiting FFR could be predicted from adenosine stress thallium-201 MPI with single-photon emission computed tomography (SPECT) findings derived from 84 consecutive, prospectively identified patients with stable coronary artery disease and 212 diseased vessels. Among them, FFR was measured in 136 diseased vessels (64%). The findings were compared with regional perfusion abnormalities including stress total perfusion defect (TPD) - rest TPD determined using quantitative perfusion single-photon emission computed tomography software. The FFR inversely correlated the most accurately with stress TPD - rest TPD (r = -0.552, p <0.001). Predictors of major vessels of interest comprising FFR <0.80, included stress TPD - rest TPD, the transient ischemic dilation ratio, left ventricular ejection fraction at rest and beta blockers for left anterior descending artery (LAD) regions, and stress TPD - rest TPD, left ventricular mass, left ventricular ejection fraction at rest, right coronary artery lesions, the transient ischemic dilation ratio, and age for non-LAD regions. The diagnostic accuracy of formulas to predict major vessels of interest with FFR <0.80 was high (sensitivity, specificity and accuracy for LAD and non-LAD: 84%, 87% and 86%, and 75%, 93% and 87%, respectively). In conclusion, although somewhat limited by a sample size and a single-center design, flow-limiting FFR could be predicted from MPI findings with a defined probability. A cohort study might validate our results and provide a novel adjunctive tool with which to diagnose functionally significant coronary artery disease from MPI findings. PMID:26970815

  10. Time-Accurate Local Time Stepping and High-Order Time CESE Methods for Multi-Dimensional Flows Using Unstructured Meshes

    NASA Technical Reports Server (NTRS)

    Chang, Chau-Lyan; Venkatachari, Balaji Shankar; Cheng, Gary

    2013-01-01

    With the wide availability of affordable multiple-core parallel supercomputers, next generation numerical simulations of flow physics are being focused on unsteady computations for problems involving multiple time scales and multiple physics. These simulations require higher solution accuracy than most algorithms and computational fluid dynamics codes currently available. This paper focuses on the developmental effort for high-fidelity multi-dimensional, unstructured-mesh flow solvers using the space-time conservation element, solution element (CESE) framework. Two approaches have been investigated in this research in order to provide high-accuracy, cross-cutting numerical simulations for a variety of flow regimes: 1) time-accurate local time stepping and 2) highorder CESE method. The first approach utilizes consistent numerical formulations in the space-time flux integration to preserve temporal conservation across the cells with different marching time steps. Such approach relieves the stringent time step constraint associated with the smallest time step in the computational domain while preserving temporal accuracy for all the cells. For flows involving multiple scales, both numerical accuracy and efficiency can be significantly enhanced. The second approach extends the current CESE solver to higher-order accuracy. Unlike other existing explicit high-order methods for unstructured meshes, the CESE framework maintains a CFL condition of one for arbitrarily high-order formulations while retaining the same compact stencil as its second-order counterpart. For large-scale unsteady computations, this feature substantially enhances numerical efficiency. Numerical formulations and validations using benchmark problems are discussed in this paper along with realistic examples.

  11. PredictSNP2: A Unified Platform for Accurately Evaluating SNP Effects by Exploiting the Different Characteristics of Variants in Distinct Genomic Regions.

    PubMed

    Bendl, Jaroslav; Musil, Miloš; Štourač, Jan; Zendulka, Jaroslav; Damborský, Jiří; Brezovský, Jan

    2016-05-01

    An important message taken from human genome sequencing projects is that the human population exhibits approximately 99.9% genetic similarity. Variations in the remaining parts of the genome determine our identity, trace our history and reveal our heritage. The precise delineation of phenotypically causal variants plays a key role in providing accurate personalized diagnosis, prognosis, and treatment of inherited diseases. Several computational methods for achieving such delineation have been reported recently. However, their ability to pinpoint potentially deleterious variants is limited by the fact that their mechanisms of prediction do not account for the existence of different categories of variants. Consequently, their output is biased towards the variant categories that are most strongly represented in the variant databases. Moreover, most such methods provide numeric scores but not binary predictions of the deleteriousness of variants or confidence scores that would be more easily understood by users. We have constructed three datasets covering different types of disease-related variants, which were divided across five categories: (i) regulatory, (ii) splicing, (iii) missense, (iv) synonymous, and (v) nonsense variants. These datasets were used to develop category-optimal decision thresholds and to evaluate six tools for variant prioritization: CADD, DANN, FATHMM, FitCons, FunSeq2 and GWAVA. This evaluation revealed some important advantages of the category-based approach. The results obtained with the five best-performing tools were then combined into a consensus score. Additional comparative analyses showed that in the case of missense variations, protein-based predictors perform better than DNA sequence-based predictors. A user-friendly web interface was developed that provides easy access to the five tools' predictions, and their consensus scores, in a user-understandable format tailored to the specific features of different categories of variations. To

  12. PredictSNP2: A Unified Platform for Accurately Evaluating SNP Effects by Exploiting the Different Characteristics of Variants in Distinct Genomic Regions

    PubMed Central

    Brezovský, Jan

    2016-01-01

    An important message taken from human genome sequencing projects is that the human population exhibits approximately 99.9% genetic similarity. Variations in the remaining parts of the genome determine our identity, trace our history and reveal our heritage. The precise delineation of phenotypically causal variants plays a key role in providing accurate personalized diagnosis, prognosis, and treatment of inherited diseases. Several computational methods for achieving such delineation have been reported recently. However, their ability to pinpoint potentially deleterious variants is limited by the fact that their mechanisms of prediction do not account for the existence of different categories of variants. Consequently, their output is biased towards the variant categories that are most strongly represented in the variant databases. Moreover, most such methods provide numeric scores but not binary predictions of the deleteriousness of variants or confidence scores that would be more easily understood by users. We have constructed three datasets covering different types of disease-related variants, which were divided across five categories: (i) regulatory, (ii) splicing, (iii) missense, (iv) synonymous, and (v) nonsense variants. These datasets were used to develop category-optimal decision thresholds and to evaluate six tools for variant prioritization: CADD, DANN, FATHMM, FitCons, FunSeq2 and GWAVA. This evaluation revealed some important advantages of the category-based approach. The results obtained with the five best-performing tools were then combined into a consensus score. Additional comparative analyses showed that in the case of missense variations, protein-based predictors perform better than DNA sequence-based predictors. A user-friendly web interface was developed that provides easy access to the five tools’ predictions, and their consensus scores, in a user-understandable format tailored to the specific features of different categories of variations

  13. Absolute Measurements of Macrophage Migration Inhibitory Factor and Interleukin-1-β mRNA Levels Accurately Predict Treatment Response in Depressed Patients

    PubMed Central

    Ferrari, Clarissa; Uher, Rudolf; Bocchio-Chiavetto, Luisella; Riva, Marco Andrea; Pariante, Carmine M.

    2016-01-01

    Background: Increased levels of inflammation have been associated with a poorer response to antidepressants in several clinical samples, but these findings have had been limited by low reproducibility of biomarker assays across laboratories, difficulty in predicting response probability on an individual basis, and unclear molecular mechanisms. Methods: Here we measured absolute mRNA values (a reliable quantitation of number of molecules) of Macrophage Migration Inhibitory Factor and interleukin-1β in a previously published sample from a randomized controlled trial comparing escitalopram vs nortriptyline (GENDEP) as well as in an independent, naturalistic replication sample. We then used linear discriminant analysis to calculate mRNA values cutoffs that best discriminated between responders and nonresponders after 12 weeks of antidepressants. As Macrophage Migration Inhibitory Factor and interleukin-1β might be involved in different pathways, we constructed a protein-protein interaction network by the Search Tool for the Retrieval of Interacting Genes/Proteins. Results: We identified cutoff values for the absolute mRNA measures that accurately predicted response probability on an individual basis, with positive predictive values and specificity for nonresponders of 100% in both samples (negative predictive value=82% to 85%, sensitivity=52% to 61%). Using network analysis, we identified different clusters of targets for these 2 cytokines, with Macrophage Migration Inhibitory Factor interacting predominantly with pathways involved in neurogenesis, neuroplasticity, and cell proliferation, and interleukin-1β interacting predominantly with pathways involved in the inflammasome complex, oxidative stress, and neurodegeneration. Conclusion: We believe that these data provide a clinically suitable approach to the personalization of antidepressant therapy: patients who have absolute mRNA values above the suggested cutoffs could be directed toward earlier access to more

  14. Dose Addition Models Based on Biologically Relevant Reductions in Fetal Testosterone Accurately Predict Postnatal Reproductive Tract Alterations by a Phthalate Mixture in Rats.

    PubMed

    Howdeshell, Kembra L; Rider, Cynthia V; Wilson, Vickie S; Furr, Johnathan R; Lambright, Christy R; Gray, L Earl

    2015-12-01

    Challenges in cumulative risk assessment of anti-androgenic phthalate mixtures include a lack of data on all the individual phthalates and difficulty determining the biological relevance of reduction in fetal testosterone (T) on postnatal development. The objectives of the current study were 2-fold: (1) to test whether a mixture model of dose addition based on the fetal T production data of individual phthalates would predict the effects of a 5 phthalate mixture on androgen-sensitive postnatal male reproductive tract development, and (2) to determine the biological relevance of the reductions in fetal T to induce abnormal postnatal reproductive tract development using data from the mixture study. We administered a dose range of the mixture (60, 40, 20, 10, and 5% of the top dose used in the previous fetal T production study consisting of 300 mg/kg per chemical of benzyl butyl (BBP), di(n)butyl (DBP), diethyl hexyl phthalate (DEHP), di-isobutyl phthalate (DiBP), and 100 mg dipentyl (DPP) phthalate/kg; the individual phthalates were present in equipotent doses based on their ability to reduce fetal T production) via gavage to Sprague Dawley rat dams on GD8-postnatal day 3. We compared observed mixture responses to predictions of dose addition based on the previously published potencies of the individual phthalates to reduce fetal T production relative to a reference chemical and published postnatal data for the reference chemical (called DAref). In addition, we predicted DA (called DAall) and response addition (RA) based on logistic regression analysis of all 5 individual phthalates when complete data were available. DA ref and DA all accurately predicted the observed mixture effect for 11 of 14 endpoints. Furthermore, reproductive tract malformations were seen in 17-100% of F1 males when fetal T production was reduced by about 25-72%, respectively. PMID:26350170

  15. Comparative study of turbulence models in predicting hypersonic inlet flows

    NASA Technical Reports Server (NTRS)

    Kapoor, Kamlesh; Anderson, Bernhard H.; Shaw, Robert J.

    1992-01-01

    A numerical study was conducted to analyze the performance of different turbulence models when applied to the hypersonic NASA P8 inlet. Computational results from the PARC2D code, which solves the full two-dimensional Reynolds-averaged Navier-Stokes equation, were compared with experimental data. The zero-equation models considered for the study were the Baldwin-Lomax model, the Thomas model, and a combination of the Baldwin-Lomax and Thomas models; the two-equation models considered were the Chien model, the Speziale model (both low Reynolds number), and the Launder and Spalding model (high Reynolds number). The Thomas model performed best among the zero-equation models, and predicted good pressure distributions. The Chien and Speziale models compared very well with the experimental data, and performed better than the Thomas model near the walls.

  16. Comparative study of turbulence models in predicting hypersonic inlet flows

    NASA Technical Reports Server (NTRS)

    Kapoor, Kamlesh; Anderson, Bernhard H.; Shaw, Robert J.

    1992-01-01

    A numerical study was conducted to analyze the performance of different turbulence models when applied to the hypersonic NASA P8 inlet. Computational results from the PARC2D code, which solves the full two-dimensional Reynolds-averaged Navier-Stokes equation, were compared with experimental data. The zero-equation models considered for the study were the Baldwin-Lomax model, the Thomas model, and a combination of the Baldwin-Lomax and Thomas models; the two-equation models considered were the Chien model, the Speziale model (both low Reynolds number), and the Launder and Spalding model (high Reynolds number). The Thomas model performed best among the zero-equation models, and predicted good pressure distributions. The Chien and Speziale models compared wery well with the experimental data, and performed better than the Thomas model near the walls.

  17. Statistical prediction of dynamic distortion of inlet flow using minimum dynamic measurement. An application to the Melick statistical method and inlet flow dynamic distortion prediction without RMS measurements

    NASA Technical Reports Server (NTRS)

    Schweikhard, W. G.; Chen, Y. S.

    1986-01-01

    The Melick method of inlet flow dynamic distortion prediction by statistical means is outlined. A hypothetic vortex model is used as the basis for the mathematical formulations. The main variables are identified by matching the theoretical total pressure rms ratio with the measured total pressure rms ratio. Data comparisons, using the HiMAT inlet test data set, indicate satisfactory prediction of the dynamic peak distortion for cases with boundary layer control device vortex generators. A method for the dynamic probe selection was developed. Validity of the probe selection criteria is demonstrated by comparing the reduced-probe predictions with the 40-probe predictions. It is indicated that the the number of dynamic probes can be reduced to as few as two and still retain good accuracy.

  18. The removal of nitrogen and organics in vertical flow wetland reactors: predictive models.

    PubMed

    Saeed, Tanveer; Sun, Guangzhi

    2011-01-01

    Three kinetic models, for predicting the removal of nitrogen and organics in vertical flow wetlands, have been developed and evaluated. These models were established by combining first-order, Monod and multiple Monod kinetics with continuous stirred-tank reactor (CSTR) flow pattern. Critical evaluations of these models using three statistical parameters, coefficient of determination, relative root mean square error and model efficiency, indicated that when the Monod/multiple Monod kinetics was combined with CSTR flow pattern it allowed close match between theoretical prediction and experiment data of nitrogen and organics removal. The kinetic coefficients (derived from Monod/multiple Monod kinetics) was found to increase with pollutant loading, indicating that the coefficients may vary based on different factors, such as influent pollutant concentration, hydraulic loading, and water depth. Overall, this study demonstrated the validity of combining Monod and multiple Monod kinetics with CSTR flow pattern for the modelling and design of vertical flow wetland systems.

  19. Predicting single-phase and two-phase non-Newtonian flow behavior in pipes

    SciTech Connect

    Kaminsky, R.D.

    1998-12-31

    Improved and novel prediction methods are described for single-phase and two-phase flow of non-Newtonian fluids in pipes. Good predictions are achieved for pressure drop, liquid holdup fraction, and two-phase flow regime. The methods are applicable to any visco-inelastic non-Newtonian fluid and include the effect of surface roughness. The methods utilize a reference fluid for which validated models exist. For single-phase flow the use of Newtonian and power-law reference fluids are illustrated. For two-phase flow a Newtonian reference fluid is used. Focus is given to shear-thinning fluids. The approach is theoretically based and is better suited than correlation methods for two-phase flow in high pressure pipelines, for which no experimental data is available in the literature.

  20. A Highly Accurate Technique for the Treatment of Flow Equations at the Polar Axis in Cylindrical Coordinates using Series Expansions. Appendix A

    NASA Technical Reports Server (NTRS)

    Constantinescu, George S.; Lele, S. K.

    2001-01-01

    Numerical methods for solving the flow equations in cylindrical or spherical coordinates should be able to capture the behavior of the exact solution near the regions where the particular form of the governing equations is singular. In this work we focus on the treatment of these numerical singularities for finite-differences methods by reinterpreting the regularity conditions developed in the context of pseudo-spectral methods. A generally applicable numerical method for treating the singularities present at the polar axis, when nonaxisymmetric flows are solved in cylindrical, coordinates using highly accurate finite differences schemes (e.g., Pade schemes) on non-staggered grids, is presented. Governing equations for the flow at the polar axis are derived using series expansions near r=0. The only information needed to calculate the coefficients in these equations are the values of the flow variables and their radial derivatives at the previous iteration (or time) level. These derivatives, which are multi-valued at the polar axis, are calculated without dropping the accuracy of the numerical method using a mapping of the flow domain from (0,R)*(0,2pi) to (-R,R)*(0,pi), where R is the radius of the computational domain. This allows the radial derivatives to be evaluated using high-order differencing schemes (e.g., compact schemes) at points located on the polar axis. The proposed technique is illustrated by results from simulations of laminar-forced jets and turbulent compressible jets using large eddy simulation (LES) methods. In term of the general robustness of the numerical method and smoothness of the solution close to the polar axis, the present results compare very favorably to similar calculations in which the equations are solved in Cartesian coordinates at the polar axis, or in which the singularity is removed by employing a staggered mesh in the radial direction without a mesh point at r=0, following the method proposed recently by Mohseni and Colonius

  1. Prediction and control of vortex-dominated and vortex-wake flows

    NASA Technical Reports Server (NTRS)

    Kandil, Osama

    1993-01-01

    This progress report documents the accomplishments achieved in the period from December 1, 1992 until November 30, 1993. These accomplishments include publications, national and international presentations, NASA presentations, and the research group supported under this grant. Topics covered by documents incorporated into this progress report include: active control of asymmetric conical flow using spinning and rotary oscillation; supersonic vortex breakdown over a delta wing in transonic flow; shock-vortex interaction over a 65-degree delta wing in transonic flow; three dimensional supersonic vortex breakdown; numerical simulation and physical aspects of supersonic vortex breakdown; and prediction of asymmetric vortical flows around slender bodies using Navier-Stokes equations.

  2. Discovery of a general method of solving the Schrödinger and dirac equations that opens a way to accurately predictive quantum chemistry.

    PubMed

    Nakatsuji, Hiroshi

    2012-09-18

    Just as Newtonian law governs classical physics, the Schrödinger equation (SE) and the relativistic Dirac equation (DE) rule the world of chemistry. So, if we can solve these equations accurately, we can use computation to predict chemistry precisely. However, for approximately 80 years after the discovery of these equations, chemists believed that they could not solve SE and DE for atoms and molecules that included many electrons. This Account reviews ideas developed over the past decade to further the goal of predictive quantum chemistry. Between 2000 and 2005, I discovered a general method of solving the SE and DE accurately. As a first inspiration, I formulated the structure of the exact wave function of the SE in a compact mathematical form. The explicit inclusion of the exact wave function's structure within the variational space allows for the calculation of the exact wave function as a solution of the variational method. Although this process sounds almost impossible, it is indeed possible, and I have published several formulations and applied them to solve the full configuration interaction (CI) with a very small number of variables. However, when I examined analytical solutions for atoms and molecules, the Hamiltonian integrals in their secular equations diverged. This singularity problem occurred in all atoms and molecules because it originates from the singularity of the Coulomb potential in their Hamiltonians. To overcome this problem, I first introduced the inverse SE and then the scaled SE. The latter simpler idea led to immediate and surprisingly accurate solution for the SEs of the hydrogen atom, helium atom, and hydrogen molecule. The free complement (FC) method, also called the free iterative CI (free ICI) method, was efficient for solving the SEs. In the FC method, the basis functions that span the exact wave function are produced by the Hamiltonian of the system and the zeroth-order wave function. These basis functions are called complement

  3. Bathyphotometer bioluminescence potential measurements: A framework for characterizing flow agitators and predicting flow-stimulated bioluminescence intensity

    NASA Astrophysics Data System (ADS)

    Latz, Michael I.; Rohr, Jim

    2013-07-01

    BBP. This correlation, when further scaled by pipe diameter, effectively predicted bioluminescence intensity in fully developed turbulent flow in a 0.83-cm i.d. pipe. Determining similar correlations between other bathyphotometer flow agitators and flow fields will allow bioluminescence potential measurements to become a more powerful tool for the oceanographic community.

  4. An Accurate, Flexible and Small Optical Fiber Sensor: A Novel Technological Breakthrough for Real-Time Analysis of Dynamic Blood Flow Data In Vivo

    PubMed Central

    Yuan, Qiao-ying; Zhang, Ling; Xiao, Dan; Zhao, Kun; Lin, Chun; Si, Liang-yi

    2014-01-01

    Because of the limitations of existing methods and techniques for directly obtaining real-time blood data, no accurate microflow in vivo real-time analysis method exists. To establish a novel technical platform for real-time in vivo detection and to analyze average blood pressure and other blood flow parameters, a small, accurate, flexible, and nontoxic Fabry-Perot fiber sensor was designed. The carotid sheath was implanted through intubation of the rabbit carotid artery (n = 8), and the blood pressure and other detection data were determined directly through the veins. The fiber detection results were compared with test results obtained using color Doppler ultrasound and a physiological pressure sensor recorder. Pairwise comparisons among the blood pressure results obtained using the three methods indicated that real-time blood pressure information obtained through the fiber sensor technique exhibited better correlation than the data obtained with the other techniques. The highest correlation (correlation coefficient of 0.86) was obtained between the fiber sensor and pressure sensor. The blood pressure values were positively related to the total cholesterol level, low-density lipoprotein level, number of red blood cells, and hemoglobin level, with correlation coefficients of 0.033, 0.129, 0.358, and 0.373, respectively. The blood pressure values had no obvious relationship with the number of white blood cells and high-density lipoprotein and had a negative relationship with triglyceride levels, with a correlation coefficient of –0.031. The average ambulatory blood pressure measured by the fiber sensor exhibited a negative correlation with the quantity of blood platelets (correlation coefficient of −0.839, P<0.05). The novel fiber sensor can thus obtain in vivo blood pressure data accurately, stably, and in real time; the sensor can also determine the content and status of the blood flow to some extent. Therefore, the fiber sensor can obtain partially real

  5. An accurate, flexible and small optical fiber sensor: a novel technological breakthrough for real-time analysis of dynamic blood flow data in vivo.

    PubMed

    Yuan, Qiao-ying; Zhang, Ling; Xiao, Dan; Zhao, Kun; Lin, Chun; Si, Liang-yi

    2014-01-01

    Because of the limitations of existing methods and techniques for directly obtaining real-time blood data, no accurate microflow in vivo real-time analysis method exists. To establish a novel technical platform for real-time in vivo detection and to analyze average blood pressure and other blood flow parameters, a small, accurate, flexible, and nontoxic Fabry-Perot fiber sensor was designed. The carotid sheath was implanted through intubation of the rabbit carotid artery (n = 8), and the blood pressure and other detection data were determined directly through the veins. The fiber detection results were compared with test results obtained using color Doppler ultrasound and a physiological pressure sensor recorder. Pairwise comparisons among the blood pressure results obtained using the three methods indicated that real-time blood pressure information obtained through the fiber sensor technique exhibited better correlation than the data obtained with the other techniques. The highest correlation (correlation coefficient of 0.86) was obtained between the fiber sensor and pressure sensor. The blood pressure values were positively related to the total cholesterol level, low-density lipoprotein level, number of red blood cells, and hemoglobin level, with correlation coefficients of 0.033, 0.129, 0.358, and 0.373, respectively. The blood pressure values had no obvious relationship with the number of white blood cells and high-density lipoprotein and had a negative relationship with triglyceride levels, with a correlation coefficient of -0.031. The average ambulatory blood pressure measured by the fiber sensor exhibited a negative correlation with the quantity of blood platelets (correlation coefficient of -0.839, P<0.05). The novel fiber sensor can thus obtain in vivo blood pressure data accurately, stably, and in real time; the sensor can also determine the content and status of the blood flow to some extent. Therefore, the fiber sensor can obtain partially real

  6. Tuning of Strouhal number for high propulsive efficiency accurately predicts how wingbeat frequency and stroke amplitude relate and scale with size and flight speed in birds.

    PubMed Central

    Nudds, Robert L.; Taylor, Graham K.; Thomas, Adrian L. R.

    2004-01-01

    The wing kinematics of birds vary systematically with body size, but we still, after several decades of research, lack a clear mechanistic understanding of the aerodynamic selection pressures that shape them. Swimming and flying animals have recently been shown to cruise at Strouhal numbers (St) corresponding to a regime of vortex growth and shedding in which the propulsive efficiency of flapping foils peaks (St approximately fA/U, where f is wingbeat frequency, U is cruising speed and A approximately bsin(theta/2) is stroke amplitude, in which b is wingspan and theta is stroke angle). We show that St is a simple and accurate predictor of wingbeat frequency in birds. The Strouhal numbers of cruising birds have converged on the lower end of the range 0.2 < St < 0.4 associated with high propulsive efficiency. Stroke angle scales as theta approximately 67b-0.24, so wingbeat frequency can be predicted as f approximately St.U/bsin(33.5b-0.24), with St0.21 and St0.25 for direct and intermittent fliers, respectively. This simple aerodynamic model predicts wingbeat frequency better than any other relationship proposed to date, explaining 90% of the observed variance in a sample of 60 bird species. Avian wing kinematics therefore appear to have been tuned by natural selection for high aerodynamic efficiency: physical and physiological constraints upon wing kinematics must be reconsidered in this light. PMID:15451698

  7. Genome-Scale Metabolic Model for the Green Alga Chlorella vulgaris UTEX 395 Accurately Predicts Phenotypes under Autotrophic, Heterotrophic, and Mixotrophic Growth Conditions.

    PubMed

    Zuñiga, Cristal; Li, Chien-Ting; Huelsman, Tyler; Levering, Jennifer; Zielinski, Daniel C; McConnell, Brian O; Long, Christopher P; Knoshaug, Eric P; Guarnieri, Michael T; Antoniewicz, Maciek R; Betenbaugh, Michael J; Zengler, Karsten

    2016-09-01

    The green microalga Chlorella vulgaris has been widely recognized as a promising candidate for biofuel production due to its ability to store high lipid content and its natural metabolic versatility. Compartmentalized genome-scale metabolic models constructed from genome sequences enable quantitative insight into the transport and metabolism of compounds within a target organism. These metabolic models have long been utilized to generate optimized design strategies for an improved production process. Here, we describe the reconstruction, validation, and application of a genome-scale metabolic model for C. vulgaris UTEX 395, iCZ843. The reconstruction represents the most comprehensive model for any eukaryotic photosynthetic organism to date, based on the genome size and number of genes in the reconstruction. The highly curated model accurately predicts phenotypes under photoautotrophic, heterotrophic, and mixotrophic conditions. The model was validated against experimental data and lays the foundation for model-driven strain design and medium alteration to improve yield. Calculated flux distributions under different trophic conditions show that a number of key pathways are affected by nitrogen starvation conditions, including central carbon metabolism and amino acid, nucleotide, and pigment biosynthetic pathways. Furthermore, model prediction of growth rates under various medium compositions and subsequent experimental validation showed an increased growth rate with the addition of tryptophan and methionine. PMID:27372244

  8. An Empirical Method for Fast Prediction of Rarefied Flow Field around a Vertical Plate

    NASA Astrophysics Data System (ADS)

    He, Tao; Wang, Jiang-Feng

    2016-06-01

    Numerical study is conducted to investigate the effects of free-stream Knudsen (Kn) number on rarefied flow field around a vertical plate employing an unstructured DSMC method, and an empirical method for fast prediction of flow-field structure at different Kn numbers in a given inflow velocity is proposed. First, the flow at a velocity 7500m/s is simulated using a perfect-gas model with free-stream Kn changing from 0.035 to 13.36. The flow-field characteristics in these cases with varying Kn numbers are analyzed and a linear-expansion phenomenon as a function of the square of Kn is discovered. An empirical method is proposed for fast flow-field prediction at different Kn based on the least-square-fitting method. Further, the effects of chemical reactions on flow field are investigated to verify the applicability of the empirical method in the real gas conditions. Three of the cases in perfect-gas flow are simulated again by introducing five-species air chemical module. The flow properties with and without chemical reactions are compared. In the end, the variation of chemical-reaction flow field as a function of Kn is analyzed and it is shown that the empirical method are also suitable when considering chemical reactions.

  9. A structured population modeling framework for quantifying and predicting gene expression noise in flow cytometry data.

    PubMed

    Flores, Kevin B

    2013-07-01

    We formulated a structured population model with distributed parameters to identify mechanisms that contribute to gene expression noise in time-dependent flow cytometry data. The model was validated using cell population-level gene expression data from two experiments with synthetically engineered eukaryotic cells. Our model captures the qualitative noise features of both experiments and accurately fit the data from the first experiment. Our results suggest that cellular switching between high and low expression states and transcriptional re-initiation are important factors needed to accurately describe gene expression noise with a structured population model.

  10. A rapid and accurate method for determining protein content in dairy products based on asynchronous-injection alternating merging zone flow-injection spectrophotometry.

    PubMed

    Liang, Qin-Qin; Li, Yong-Sheng

    2013-12-01

    An accurate and rapid method and a system to determine protein content using asynchronous-injection alternating merging zone flow-injection spectrophotometry based on reaction between coomassie brilliant blue G250 (CBBG) and protein was established. Main merit of our approach is that it can avoid interferences of other nitric-compounds in samples, such as melamine and urea. Optimized conditions are as follows: Concentrations of CBBG, polyvinyl alcohol (PVA), NaCl and HCl are 150 mg/l, 30 mg/l, 0.1 mol/l and 1.0% (v/v), respectively; volumes of the sample and reagent are 150 μl and 30 μl, respectively; length of a reaction coil is 200 cm; total flow rate is 2.65 ml/min. The linear range of the method is 0.5-15 mg/l (BSA), its detection limit is 0.05 mg/l, relative standard deviation is less than 1.87% (n=11), and analytical speed is 60 samples per hour.

  11. Use of the choke point in the prediction of flow limitation in elastic tubes.

    PubMed

    Dawson, S V; Elliott, E A

    1980-08-01

    Work on flow limitation in elastic tubes of the body first relied on simple descriptions and intuitive modeling. Mathematical modeling led to the identification of a wave speed mechanism analogous to that of hydraulic flow in sluices and in supersonic nozzles. The basic pulse wave governs in the fluid-filled elastic tube. How this wave speed depends on the pressure-area characteristic of the tube is reviewed, and the determination of maximum flow rates for a given head, as in frictionless flow, is cited. The analysis of flow limitation for significant friction is briefly sketched, and the apparent paradox for viscous dominated flow still involving wave speed is resolved. Example applications include an analysis of density dependence of flow limitations, an exploration of implications concerning area and elastic modules at choke point for expiratory flow data is outlined, and predictions of flow from pressure-area characteristics are made. A summary of how airway system properties affect flow rates is given. Some of the difficulties of using flow data to infer airway properties are cited.

  12. Mean surface temperature prediction models for broiler chickens—a study of sensible heat flow

    NASA Astrophysics Data System (ADS)

    Nascimento, Sheila Tavares; da Silva, Iran José Oliveira; Maia, Alex Sandro Campos; de Castro, Ariane Cristina; Vieira, Frederico Marcio Corrêa

    2014-03-01

    Body surface temperature can be used to evaluate thermal equilibrium in animals. The bodies of broiler chickens, like those of all birds, are partially covered by feathers. Thus, the heat flow at the boundary layer between broilers' bodies and the environment differs between feathered and featherless areas. The aim of this investigation was to use linear regression models incorporating environmental parameters and age to predict the surface temperatures of the feathered and featherless areas of broiler chickens. The trial was conducted in a climate chamber, and 576 broilers were distributed in two groups. In the first trial, 288 broilers were monitored after exposure to comfortable or stressful conditions during a 6-week rearing period. Another 288 broilers were measured under the same conditions to test the predictive power of the models. Sensible heat flow was calculated, and for the regions covered by feathers, sensible heat flow was predicted based on the estimated surface temperatures. The surface temperatures of the feathered and featherless areas can be predicted based on air, black globe or operative temperatures. According to the sensible heat flow model, the broilers' ability to maintain thermal equilibrium by convection and radiation decreased during the rearing period. Sensible heat flow estimated based on estimated surface temperatures can be used to predict animal responses to comfortable and stressful conditions.

  13. Engineering prediction of turbulent skin friction and heat transfer in high-speed flow

    NASA Technical Reports Server (NTRS)

    Cary, A. M., Jr.; Bertram, M. H.

    1974-01-01

    A large collection of experimental turbulent-skin-friction and heat-transfer data for flat plates and cones was used to determine the most accurate of six of the most popular engineering-prediction methods; the data represent a Mach number range from 4 to 13 and ratio of wall to total temperature ranging from 0.1 to 0.7. The Spalding and Chi method incorporating virtual-origin concepts was found to be the best prediction method for Mach numbers less than 10; the limited experimental data for Mach numbers greater than 10 were not well predicted by any of the engineering methods except the Coles method.

  14. The Model for End-stage Liver Disease accurately predicts 90-day liver transplant wait-list mortality in Atlantic Canada

    PubMed Central

    Renfrew, Paul Douglas; Quan, Hude; Doig, Christopher James; Dixon, Elijah; Molinari, Michele

    2011-01-01

    OBJECTIVE: To determine the generalizability of the predictions for 90-day mortality generated by Model for End-stage Liver Disease (MELD) and the serum sodium augmented MELD (MELDNa) to Atlantic Canadian adults with end-stage liver disease awaiting liver transplantation (LT). METHODS: The predictive accuracy of the MELD and the MELDNa was evaluated by measurement of the discrimination and calibration of the respective models’ estimates for the occurrence of 90-day mortality in a consecutive cohort of LT candidates accrued over a five-year period. Accuracy of discrimination was measured by the area under the ROC curves. Calibration accuracy was evaluated by comparing the observed and model-estimated incidences of 90-day wait-list failure for the total cohort and within quantiles of risk. RESULTS: The area under the ROC curve for the MELD was 0.887 (95% CI 0.705 to 0.978) – consistent with very good accuracy of discrimination. The area under the ROC curve for the MELDNa was 0.848 (95% CI 0.681 to 0.965). The observed incidence of 90-day wait-list mortality in the validation cohort was 7.9%, which was not significantly different from the MELD estimate of 6.6% (95% CI 4.9% to 8.4%; P=0.177) or the MELDNa estimate of 5.8% (95% CI 3.5% to 8.0%; P=0.065). Global goodness-of-fit testing found no evidence of significant lack of fit for either model (Hosmer-Lemeshow χ2 [df=3] for MELD 2.941, P=0.401; for MELDNa 2.895, P=0.414). CONCLUSION: Both the MELD and the MELDNa accurately predicted the occurrence of 90-day wait-list mortality in the study cohort and, therefore, are generalizable to Atlantic Canadians with end-stage liver disease awaiting LT. PMID:21876856

  15. The VACS Index Accurately Predicts Mortality and Treatment Response among Multi-Drug Resistant HIV Infected Patients Participating in the Options in Management with Antiretrovirals (OPTIMA) Study

    PubMed Central

    Brown, Sheldon T.; Tate, Janet P.; Kyriakides, Tassos C.; Kirkwood, Katherine A.; Holodniy, Mark; Goulet, Joseph L.; Angus, Brian J.; Cameron, D. William; Justice, Amy C.

    2014-01-01

    Objectives The VACS Index is highly predictive of all-cause mortality among HIV infected individuals within the first few years of combination antiretroviral therapy (cART). However, its accuracy among highly treatment experienced individuals and its responsiveness to treatment interventions have yet to be evaluated. We compared the accuracy and responsiveness of the VACS Index with a Restricted Index of age and traditional HIV biomarkers among patients enrolled in the OPTIMA study. Methods Using data from 324/339 (96%) patients in OPTIMA, we evaluated associations between indices and mortality using Kaplan-Meier estimates, proportional hazards models, Harrel’s C-statistic and net reclassification improvement (NRI). We also determined the association between study interventions and risk scores over time, and change in score and mortality. Results Both the Restricted Index (c = 0.70) and VACS Index (c = 0.74) predicted mortality from baseline, but discrimination was improved with the VACS Index (NRI = 23%). Change in score from baseline to 48 weeks was more strongly associated with survival for the VACS Index than the Restricted Index with respective hazard ratios of 0.26 (95% CI 0.14–0.49) and 0.39(95% CI 0.22–0.70) among the 25% most improved scores, and 2.08 (95% CI 1.27–3.38) and 1.51 (95%CI 0.90–2.53) for the 25% least improved scores. Conclusions The VACS Index predicts all-cause mortality more accurately among multi-drug resistant, treatment experienced individuals and is more responsive to changes in risk associated with treatment intervention than an index restricted to age and HIV biomarkers. The VACS Index holds promise as an intermediate outcome for intervention research. PMID:24667813

  16. Comparing flow duration curve and rainfall-runoff modelling for predicting daily runoff in ungauged catchments

    NASA Astrophysics Data System (ADS)

    Zhang, Yongqiang; Vaze, Jai; Chiew, Francis H. S.; Li, Ming

    2015-06-01

    Predicting daily runoff time series in ungauged catchments is both important and challenging. For the last few decades, the rainfall-runoff (RR) modelling approach has been the method of choice. There have been very few studies reported in literature which attempt to use flow duration curve (FDC) to predict daily runoff time series. This study comprehensively compares the two approaches using an extensive dataset (228 catchments) for a large region of south-eastern Australia and provides guidelines for choosing the suitable method. For each approach we used the nearest neighbour method and two weightings - a 5-donor simple mathematical average (SA) and a 5-donor inverse-distance weighting (5-IDW) - to predict daily runoff time series. The results show that 5-IDW was noticeably better than a single donor to predict daily runoff time series, especially for the FDC approach. The RR modelling approach calibrated against daily runoff outperformed the FDC approach for predicting high flows. The FDC approach was better at predicting medium to low flows in traditional calibration against the Nash-Sutcliffe-Efficiency or Root Mean Square Error, but when calibrated against a low flow objective function, both the FDC and rainfall-runoff models performed equally well in simulating the low flows. These results indicate that both methods can be further improved to simulate daily hydrographs describing the range of flow metrics in ungauged catchments. Further studies should be carried out for improving the accuracy of predicted FDC in ungauged catchments, including improving the FDC model structure and parameter fitting.

  17. Debris-flow runout predictions based on the average channel slope (ACS)

    USGS Publications Warehouse

    Prochaska, A.B.; Santi, P.M.; Higgins, J.D.; Cannon, S.H.

    2008-01-01

    Prediction of the runout distance of a debris flow is an important element in the delineation of potentially hazardous areas on alluvial fans and for the siting of mitigation structures. Existing runout estimation methods rely on input parameters that are often difficult to estimate, including volume, velocity, and frictional factors. In order to provide a simple method for preliminary estimates of debris-flow runout distances, we developed a model that provides runout predictions based on the average channel slope (ACS model) for non-volcanic debris flows that emanate from confined channels and deposit on well-defined alluvial fans. This model was developed from 20 debris-flow events in the western United States and British Columbia. Based on a runout estimation method developed for snow avalanches, this model predicts debris-flow runout as an angle of reach from a fixed point in the drainage channel to the end of the runout zone. The best fixed point was found to be the mid-point elevation of the drainage channel, measured from the apex of the alluvial fan to the top of the drainage basin. Predicted runout lengths were more consistent than those obtained from existing angle-of-reach estimation methods. Results of the model compared well with those of laboratory flume tests performed using the same range of channel slopes. The robustness of this model was tested by applying it to three debris-flow events not used in its development: predicted runout ranged from 82 to 131% of the actual runout for these three events. Prediction interval multipliers were also developed so that the user may calculate predicted runout within specified confidence limits. ?? 2008 Elsevier B.V. All rights reserved.

  18. The flow of a thin liquid film on a stationary and rotating disk. II - Theoretical prediction

    NASA Technical Reports Server (NTRS)

    Rahman, M. M.; Faghri, A.; Hankey, W. L.

    1990-01-01

    The existing theoretical models are improved and a systematic procedure to compute the free surface flow of a thin liquid film is suggested. The solutions for axisymmetric radial flow on a stationary horizontal disk and for the disk rotating around its axis are presented. The theoretical predictions are compared with the experimental data presented in Part I of this report. The analysis shows results for both supercritical and subcritical flows and the flow structure in the vicinity of a hydraulic jump which isolates these two flow types. The detailed flow structure in a hydraulic jump was computed and shown to contain regions of separation including a 'surface roller'. The effects of surface tension are found to be important near the outer edge of the disk where the fluid experiences a free fall. At other locations, the surface tension is negligible. For a rotating disk, the frictional resistance in the angular direction is found to be as important as that in the radial direction.

  19. TH-A-9A-01: Active Optical Flow Model: Predicting Voxel-Level Dose Prediction in Spine SBRT

    SciTech Connect

    Liu, J; Wu, Q.J.; Yin, F; Kirkpatrick, J; Cabrera, A; Ge, Y

    2014-06-15

    Purpose: To predict voxel-level dose distribution and enable effective evaluation of cord dose sparing in spine SBRT. Methods: We present an active optical flow model (AOFM) to statistically describe cord dose variations and train a predictive model to represent correlations between AOFM and PTV contours. Thirty clinically accepted spine SBRT plans are evenly divided into training and testing datasets. The development of predictive model consists of 1) collecting a sequence of dose maps including PTV and OAR (spinal cord) as well as a set of associated PTV contours adjacent to OAR from the training dataset, 2) classifying data into five groups based on PTV's locations relative to OAR, two “Top”s, “Left”, “Right”, and “Bottom”, 3) randomly selecting a dose map as the reference in each group and applying rigid registration and optical flow deformation to match all other maps to the reference, 4) building AOFM by importing optical flow vectors and dose values into the principal component analysis (PCA), 5) applying another PCA to features of PTV and OAR contours to generate an active shape model (ASM), and 6) computing a linear regression model of correlations between AOFM and ASM.When predicting dose distribution of a new case in the testing dataset, the PTV is first assigned to a group based on its contour characteristics. Contour features are then transformed into ASM's principal coordinates of the selected group. Finally, voxel-level dose distribution is determined by mapping from the ASM space to the AOFM space using the predictive model. Results: The DVHs predicted by the AOFM-based model and those in clinical plans are comparable in training and testing datasets. At 2% volume the dose difference between predicted and clinical plans is 4.2±4.4% and 3.3±3.5% in the training and testing datasets, respectively. Conclusion: The AOFM is effective in predicting voxel-level dose distribution for spine SBRT. Partially supported by NIH/NCI under grant

  20. Prediction of vortex shedding from circular and noncircular bodies in subsonic flow

    NASA Technical Reports Server (NTRS)

    Mendenhall, Michael R.; Lesieutre, Daniel J.

    1987-01-01

    An engineering prediction method and associated computer code VTXCLD are presented which predict nose vortex shedding from circular and noncircular bodies in subsonic flow at angles of attack and roll. The axisymmetric body is represented by point sources and doublets, and noncircular cross sections are transformed to a circle by either analytical or numerical conformal transformations. The leeward vortices are modeled by discrete vortices in crossflow planes along the body; thus, the three-dimensional steady flow problem is reduced to a two-dimensional, unsteady, separated flow problem for solution. Comparison of measured and predicted surface pressure distributions, flowfield surveys, and aerodynamic characteristics are presented for bodies with circular and noncircular cross sectional shapes.

  1. Prediction of outlet flow characteristics of centrifugal impellers. I - Consideration of velocity distortion

    NASA Astrophysics Data System (ADS)

    Kurokawa, J.; Hode, S.

    1985-07-01

    An analytical method for predicting the outlet flow characteristics from a centrifugal impeller is proposed. The method takes hub-to-shroud and blade-to-blade velocity distortion into consideration, and its usefulness is confirmed by measurements with pump impellers. It is concluded that, in calculating the theoretical head coefficient and the slip factor from the measured velocity of the absolute flow at the impeller outlet, the mass-averaged velocity of the section should be used. To get satisfactory prediction of the outlet flow characteristics, the increment of the wall shearing stress near the inlet of the parallel-walled diffuser channel due to the nonuniform flow must be considered. The influence of velocity distortion in the hub-to-shroud direction should be considered when the parallel-walled diffuser width is larger than the impeller exit width.

  2. Theoretical prediction of stationary positions in the rectangular chamber during asymmetric electroosmotic flow

    NASA Technical Reports Server (NTRS)

    1985-01-01

    Most microscopic cell electrophoretic work depends on the theortical prediction of stationary positions by Smoluchowski and Komagata. Their theoretical solutions are based on the assumption that the electroosmotic flow in a chamber is symmetric. Because experiences with the rectangular chamber indicate that symmetric flow occurs during less than 8% of the experiments, the existing theory for stationary position determination is expanded to include the more general case of asymmetric flow. Smoluchowski's equation for symmetric electroosmotic flow in a rectangular chamber having a width much smaller than its height or length is examined. Smoluchowski's approach is used to approximate stationary positions in rectangular chambers with height/width ratios greater than 40. Support for the theoretical prediction of stationary positions using is given by three types of experimental evidence.

  3. Boundary-layer computational model for predicting the flow and heat transfer in sudden expansions

    NASA Technical Reports Server (NTRS)

    Lewis, J. P.; Pletcher, R. H.

    1986-01-01

    Fully developed turbulent and laminar flows through symmetric planar and axisymmetric expansions with heat transfer were modeled using a finite-difference discretization of the boundary-layer equations. By using the boundary-layer equations to model separated flow in place of the Navier-Stokes equations, computational effort was reduced permitting turbulence modelling studies to be economically carried out. For laminar flow, the reattachment length was well predicted for Reynolds numbers as low as 20 and the details of the trapped eddy were well predicted for Reynolds numbers above 200. For turbulent flows, the Boussinesq assumption was used to express the Reynolds stresses in terms of a turbulent viscosity. Near-wall algebraic turbulence models based on Prandtl's-mixing-length model and the maximum Reynolds shear stress were compared.

  4. Prediction of overall and blade-element performance for axial-flow pump configurations

    NASA Technical Reports Server (NTRS)

    Serovy, G. K.; Kavanagh, P.; Okiishi, T. H.; Miller, M. J.

    1973-01-01

    A method and a digital computer program for prediction of the distributions of fluid velocity and properties in axial flow pump configurations are described and evaluated. The method uses the blade-element flow model and an iterative numerical solution of the radial equilbrium and continuity conditions. Correlated experimental results are used to generate alternative methods for estimating blade-element turning and loss characteristics. Detailed descriptions of the computer program are included, with example input and typical computed results.

  5. Getting into the musical zone: trait emotional intelligence and amount of practice predict flow in pianists

    PubMed Central

    Marin, Manuela M.; Bhattacharya, Joydeep

    2013-01-01

    Being “in flow” or “in the zone” is defined as an extremely focused state of consciousness which occurs during intense engagement in an activity. In general, flow has been linked to peak performances (high achievement) and feelings of intense pleasure and happiness. However, empirical research on flow in music performance is scarce, although it may offer novel insights into the question of why musicians engage in musical activities for extensive periods of time. Here, we focused on individual differences in a group of 76 piano performance students and assessed their flow experience in piano performance as well as their trait emotional intelligence. Multiple regression analysis revealed that flow was predicted by the amount of daily practice and trait emotional intelligence. Other background variables (gender, age, duration of piano training and age of first piano training) were not predictive. To predict high achievement in piano performance (i.e., winning a prize in a piano competition), a seven-predictor logistic regression model was fitted to the data, and we found that the odds of winning a prize in a piano competition were predicted by the amount of daily practice and the age at which piano training began. Interestingly, a positive relationship between flow and high achievement was not supported. Further, we explored the role of musical emotions and musical styles in the induction of flow by a self-developed questionnaire. Results suggest that besides individual differences among pianists, specific structural and compositional features of musical pieces and related emotional expressions may facilitate flow experiences. Altogether, these findings highlight the role of emotion in the experience of flow during music performance and call for further experiments addressing emotion in relation to the performer and the music alike. PMID:24319434

  6. Accurate and easy-to-use assessment of contiguous DNA methylation sites based on proportion competitive quantitative-PCR and lateral flow nucleic acid biosensor.

    PubMed

    Xu, Wentao; Cheng, Nan; Huang, Kunlun; Lin, Yuehe; Wang, Chenguang; Xu, Yuancong; Zhu, Longjiao; Du, Dan; Luo, Yunbo

    2016-06-15

    Many types of diagnostic technologies have been reported for DNA methylation, but they require a standard curve for quantification or only show moderate accuracy. Moreover, most technologies have difficulty providing information on the level of methylation at specific contiguous multi-sites, not to mention easy-to-use detection to eliminate labor-intensive procedures. We have addressed these limitations and report here a cascade strategy that combines proportion competitive quantitative PCR (PCQ-PCR) and lateral flow nucleic acid biosensor (LFNAB), resulting in accurate and easy-to-use assessment. The P16 gene with specific multi-methylated sites, a well-studied tumor suppressor gene, was used as the target DNA sequence model. First, PCQ-PCR provided amplification products with an accurate proportion of multi-methylated sites following the principle of proportionality, and double-labeled duplex DNA was synthesized. Then, a LFNAB strategy was further employed for amplified signal detection via immune affinity recognition, and the exact level of site-specific methylation could be determined by the relative intensity of the test line and internal reference line. This combination resulted in all recoveries being greater than 94%, which are pretty satisfactory recoveries in DNA methylation assessment. Moreover, the developed cascades show significantly high usability as a simple, sensitive, and low-cost tool. Therefore, as a universal platform for sensing systems for the detection of contiguous multi-sites of DNA methylation without external standards and expensive instrumentation, this PCQ-PCR-LFNAB cascade method shows great promise for the point-of-care diagnosis of cancer risk and therapeutics.

  7. SU-D-18C-05: Variable Bolus Arterial Spin Labeling MRI for Accurate Cerebral Blood Flow and Arterial Transit Time Mapping

    SciTech Connect

    Johnston, M; Jung, Y

    2014-06-01

    Purpose: Arterial spin labeling (ASL) is an MRI perfusion imaging method from which quantitative cerebral blood flow (CBF) maps can be calculated. Acquisition with variable post-labeling delays (PLD) and variable TRs allows for arterial transit time (ATT) mapping and leads to more accurate CBF quantification with a scan time saving of 48%. In addition, T1 and M0 maps can be obtained without a separate scan. In order to accurately estimate ATT and T1 of brain tissue from the ASL data, variable labeling durations were invented, entitled variable-bolus ASL. Methods: All images were collected on a healthy subject with a 3T Siemens Skyra scanner. Variable-bolus Psuedo-continuous ASL (PCASL) images were collected with 7 TI times ranging 100-4300ms in increments of 700ms with TR ranging 1000-5200ms. All boluses were 1600ms when the TI allowed, otherwise the bolus duration was 100ms shorter than the TI. All TI times were interleaved to reduce sensitivity to motion. Voxel-wise T1 and M0 maps were estimated using a linear least squares fitting routine from the average singal from each TI time. Then pairwise subtraction of each label/control pair and averaging for each TI time was performed. CBF and ATT maps were created using the standard model by Buxton et al. with a nonlinear fitting routine using the T1 tissue map. Results: CBF maps insensitive to ATT were produced along with ATT maps. Both maps show patterns and averages consistent with literature. The T1 map also shows typical T1 contrast. Conclusion: It has been demonstrated that variablebolus ASL produces CBF maps free from the errors due to ATT and tissue T1 variations and provides M0, T1, and ATT maps which have potential utility. This is accomplished with a single scan in a feasible scan time (under 6 minutes) with low sensivity to motion.

  8. Prediction of gas-liquid two-phase flow regime in microgravity

    NASA Technical Reports Server (NTRS)

    Lee, Jinho; Platt, Jonathan A.

    1993-01-01

    An attempt is made to predict gas-liquid two-phase flow regime in a pipe in a microgravity environment through scaling analysis based on dominant physical mechanisms. Simple inlet geometry is adopted in the analysis to see the effect of inlet configuration on flow regime transitions. Comparison of the prediction with the existing experimental data shows good agreement, though more work is required to better define some physical parameters. The analysis clarifies much of the physics involved in this problem and can be applied to other configurations.

  9. Prediction of forces and moments on finned bodies at high angle of attack in transonic flow

    SciTech Connect

    Oberkampf, W. L.

    1981-04-01

    This report describes a theoretical method for the prediction of fin forces and moments on bodies at high angle of attack in subsonic and transonic flow. The body is assumed to be a circular cylinder with cruciform fins (or wings) of arbitrary planform. The body can have an arbitrary roll (or bank) angle, and each fin can have individual control deflection. The method combines a body vortex flow model and lifting surface theory to predict the normal force distribution over each fin surface. Extensive comparisons are made between theory and experiment for various planform fins. A description of the use of the computer program that implements the method is given.

  10. Confined turbulent swirling recirculating flow predictions. Ph.D. Thesis. Final Report

    NASA Technical Reports Server (NTRS)

    Abujelala, M. T.; Lilley, D. G.

    1985-01-01

    The capability and the accuracy of the STARPIC computer code in predicting confined turbulent swirling recirculating flows is presented. Inlet flow boundary conditions were demonstrated to be extremely important in simulating a flowfield via numerical calculations. The degree of swirl strength and expansion ratio have strong effects on the characteristics of swirling flow. In a nonswirling flow, a large corner recirculation zone exists in the flowfield with an expansion ratio greater than one. However, as the degree of inlet swirl increases, the size of this zone decreases and a central recirculation zone appears near the inlet. Generally, the size of the central zone increased with swirl strength and expansion ratio. Neither the standard k-epsilon turbulence mode nor its previous extensions show effective capability for predicting confined turbulent swirling recirculating flows. However, either reduced optimum values of three parameters in the mode or the empirical C sub mu formulation obtained via careful analysis of available turbulence measurements, can provide more acceptable accuracy in the prediction of these swirling flows.

  11. Measurement and prediction of the effects of nonuniform surface roughness on turbulent flow friction coefficients

    NASA Astrophysics Data System (ADS)

    Taylor, Robert P.; Scaggs, W. F.; Coleman, Hugh W.

    The status of prediction methods for friction coefficients in turbulent flows over nonuniform or random rough surfaces is reviewed. Experimental data for friction factors in fully developed pipe flows with Reynolds numbers between 10,000 and 600,000 are presented for two nonuniform rough surfaces. One surface was roughened with a mixture of cones and hemispheres which had the same height and base diameter and were arranged in a uniform array. The other surface was roughened with a mixture of two sizes of cones and two sizes of hemispheres. These data are compared with predictions made using the previously published discrete element prediction approach of Taylor, Coleman and Hodge. The agreement between the data and the predictions is excellent.

  12. Toward Relatively General and Accurate Quantum Chemical Predictions of Solid-State 17O NMR Chemical Shifts in Various Biologically Relevant Oxygen-containing Compounds

    PubMed Central

    Rorick, Amber; Michael, Matthew A.; Yang, Liu; Zhang, Yong

    2015-01-01

    Oxygen is an important element in most biologically significant molecules and experimental solid-state 17O NMR studies have provided numerous useful structural probes to study these systems. However, computational predictions of solid-state 17O NMR chemical shift tensor properties are still challenging in many cases and in particular each of the prior computational work is basically limited to one type of oxygen-containing systems. This work provides the first systematic study of the effects of geometry refinement, method and basis sets for metal and non-metal elements in both geometry optimization and NMR property calculations of some biologically relevant oxygen-containing compounds with a good variety of XO bonding groups, X= H, C, N, P, and metal. The experimental range studied is of 1455 ppm, a major part of the reported 17O NMR chemical shifts in organic and organometallic compounds. A number of computational factors towards relatively general and accurate predictions of 17O NMR chemical shifts were studied to provide helpful and detailed suggestions for future work. For the studied various kinds of oxygen-containing compounds, the best computational approach results in a theory-versus-experiment correlation coefficient R2 of 0.9880 and mean absolute deviation of 13 ppm (1.9% of the experimental range) for isotropic NMR shifts and R2 of 0.9926 for all shift tensor properties. These results shall facilitate future computational studies of 17O NMR chemical shifts in many biologically relevant systems, and the high accuracy may also help refinement and determination of active-site structures of some oxygen-containing substrate bound proteins. PMID:26274812

  13. Toward Relatively General and Accurate Quantum Chemical Predictions of Solid-State (17)O NMR Chemical Shifts in Various Biologically Relevant Oxygen-Containing Compounds.

    PubMed

    Rorick, Amber; Michael, Matthew A; Yang, Liu; Zhang, Yong

    2015-09-01

    Oxygen is an important element in most biologically significant molecules, and experimental solid-state (17)O NMR studies have provided numerous useful structural probes to study these systems. However, computational predictions of solid-state (17)O NMR chemical shift tensor properties are still challenging in many cases, and in particular, each of the prior computational works is basically limited to one type of oxygen-containing system. This work provides the first systematic study of the effects of geometry refinement, method, and basis sets for metal and nonmetal elements in both geometry optimization and NMR property calculations of some biologically relevant oxygen-containing compounds with a good variety of XO bonding groups (X = H, C, N, P, and metal). The experimental range studied is of 1455 ppm, a major part of the reported (17)O NMR chemical shifts in organic and organometallic compounds. A number of computational factors toward relatively general and accurate predictions of (17)O NMR chemical shifts were studied to provide helpful and detailed suggestions for future work. For the studied kinds of oxygen-containing compounds, the best computational approach results in a theory-versus-experiment correlation coefficient (R(2)) value of 0.9880 and a mean absolute deviation of 13 ppm (1.9% of the experimental range) for isotropic NMR shifts and an R(2) value of 0.9926 for all shift-tensor properties. These results shall facilitate future computational studies of (17)O NMR chemical shifts in many biologically relevant systems, and the high accuracy may also help the refinement and determination of active-site structures of some oxygen-containing substrate-bound proteins.

  14. Prediction of slug frequency in horizontal two-phase slug flow

    SciTech Connect

    Tronconi, E. )

    1990-05-01

    In this paper available data on slug frequency in horizontal two-phase intermittent flow are predicted with adequate accuracy by assuming that the slug frequency is one half of the frequency of the unstable waves precursors slugs, as determined according to published analyses of finite amplitude waves in conduits. The experimental effects of gas and liquid flow rates, pipe diameter, gas density and liquid viscosity on slug frequency are explained by modifications of the wave properties due to changes in the liquid level of the stratified flow existing in the pipe inlet region prior to slug formation. Simple generalized equations are proposed to estimate the slug frequency for engineering calculations.

  15. A Mathematical Model for Predicting Moisture Flow in an Unsaturated Soil Under Hydraulic and Temperature Gradients

    NASA Astrophysics Data System (ADS)

    Dakshanamurthy, V.; Fredlund, D. G.

    1981-06-01

    A theoretical model is presented to predict the moisture flow in an unsaturated soil as the result of hydraulic and temperature gradients. A partial differential heat flow equation (for above-freezing conditions) and the two partial differential transient flow equations (one for the water phase and the other for the air phase), are derived in this paper and solved using a finite difference technique. Darcy's law is used to describe the flow in the water phase, while Pick's law is used for the air phase. The constitutive equations proposed by Fredlund and Morgenstern are used to define the volume change of an unsaturated soil. The simultaneous solution of the partial differential equations gives the temperature, the pore water pressure, and the pore air pressure distribution with space and time in an unsaturated soil. The pressure changes can, in turn, be used to compute the quantity of moisture flow.

  16. A predictive, size-dependent continuum model for dense granular flows

    PubMed Central

    Henann, David L.; Kamrin, Ken

    2013-01-01

    Dense granular materials display a complicated set of flow properties, which differentiate them from ordinary fluids. Despite their ubiquity, no model has been developed that captures or predicts the complexities of granular flow, posing an obstacle in industrial and geophysical applications. Here we propose a 3D constitutive model for well-developed, dense granular flows aimed at filling this need. The key ingredient of the theory is a grain-size-dependent nonlocal rheology—inspired by efforts for emulsions—in which flow at a point is affected by the local stress as well as the flow in neighboring material. The microscopic physical basis for this approach borrows from recent principles in soft glassy rheology. The size-dependence is captured using a single material parameter, and the resulting model is able to quantitatively describe dense granular flows in an array of different geometries. Of particular importance, it passes the stringent test of capturing all aspects of the highly nontrivial flows observed in split-bottom cells—a geometry that has resisted modeling efforts for nearly a decade. A key benefit of the model is its simple-to-implement and highly predictive final form, as needed for many real-world applications. PMID:23536300

  17. Deep vein thrombosis is accurately predicted by comprehensive analysis of the levels of microRNA-96 and plasma D-dimer

    PubMed Central

    Xie, Xuesheng; Liu, Changpeng; Lin, Wei; Zhan, Baoming; Dong, Changjun; Song, Zhen; Wang, Shilei; Qi, Yingguo; Wang, Jiali; Gu, Zengquan

    2016-01-01

    The aim of the present study was to investigate the association between platelet microRNA-96 (miR-96) expression levels and the occurrence of deep vein thrombosis (DVT) in orthopedic patients. A total of consecutive 69 orthopedic patients with DVT and 30 healthy individuals were enrolled. Ultrasonic color Doppler imaging was performed on lower limb veins after orthopedic surgery to determine the occurrence of DVT. An enzyme-linked fluorescent assay was performed to detect the levels of D-dimer in plasma. A quantitative polymerase chain reaction assay was performed to determine the expression levels of miR-96. Expression levels of platelet miR-96 were significantly increased in orthopedic patients after orthopedic surgery. miR-96 expression levels in orthopedic patients with DVT at days 1, 3 and 7 after orthopedic surgery were significantly increased when compared with those in the control group. The increased miR-96 expression levels were correlated with plasma D-dimer levels in orthopedic patients with DVT. However, for the orthopedic patients in the non-DVT group following surgery, miR-96 expression levels were correlated with plasma D-dimer levels. In summary, the present results suggest that the expression levels of miR-96 may be associated with the occurrence of DVT. The occurrence of DVT may be accurately predicted by comprehensive analysis of the levels of miR-96 and plasma D-dimer. PMID:27588107

  18. Predicting spatial distribution of postfire debris flows and potential consequences for native trout in headwater streams

    USGS Publications Warehouse

    Sedell, Edwin R; Gresswell, Bob; McMahon, Thomas E.

    2015-01-01

    Habitat fragmentation and degradation and invasion of nonnative species have restricted the distribution of native trout. Many trout populations are limited to headwater streams where negative effects of predicted climate change, including reduced stream flow and increased risk of catastrophic fires, may further jeopardize their persistence. Headwater streams in steep terrain are especially susceptible to disturbance associated with postfire debris flows, which have led to local extirpation of trout populations in some systems. We conducted a reach-scale spatial analysis of debris-flow risk among 11 high-elevation watersheds of the Colorado Rocky Mountains occupied by isolated populations of Colorado River Cutthroat Trout (Oncorhynchus clarkii pleuriticus). Stream reaches at high risk of disturbance by postfire debris flow were identified with the aid of a qualitative model based on 4 primary initiating and transport factors (hillslope gradient, flow accumulation pathways, channel gradient, and valley confinement). This model was coupled with a spatially continuous survey of trout distributions in these stream networks to assess the predicted extent of trout population disturbances related to debris flows. In the study systems, debris-flow potential was highest in the lower and middle reaches of most watersheds. Colorado River Cutthroat Trout occurred in areas of high postfire debris-flow risk, but they were never restricted to those areas. Postfire debris flows could extirpate trout from local reaches in these watersheds, but trout populations occupy refugia that should allow recolonization of interconnected, downstream reaches. Specific results of our study may not be universally applicable, but our risk assessment approach can be applied to assess postfire debris-flow risk for stream reaches in other watersheds.

  19. Improved Prediction of Disturbed Flow via Hemodynamically-Inspired Geometric Variables

    PubMed Central

    Bijari, Payam B.; Antiga, Luca; Gallo, Diego; Wasserman, Bruce A.; Steinman, David A.

    2012-01-01

    Arterial geometry has long been considered a pragmatic alternative for inferring arterial flow disturbances and their impact on the natural history and treatment of vascular diseases. Traditionally, definition of geometric variables is based on convenient shape descriptors, with only superficial consideration of their influence on flow and wall shear stress patterns. In the present study we demonstrate that a more studied consideration of the actual (c.f., nominal) local hemodynamics can lead to substantial improvements in the prediction of disturbed flow by geometry. Starting from a well-characterized computational fluid dynamics (CFD) dataset of 50 normal carotid bifurcations, we observed that disturbed flow tended to be confined proximal to the flow divider, whereas geometric variables previously shown to be significant predictors of disturbed flow included features distal to the flow divider in their definitions. Flaring of the bifurcation leading to flow separation was redefined as the maximum relative expansion of the common carotid artery (CCA), proximal to the flow divider. The beneficial effect of primary curvature on flow inertia, via suppression of flow separation, was characterized by the in-plane tortuosity of CCA as it enters the flare region. Multiple linear regressions of these redefined geometric variables against various metrics of disturbed flow revealed R2 values approaching 0.6, better than the roughly 0.3 achieved using the conventional shape-based variables, while maintaining their demonstrated real-world reproducibility. Such a hemodynamically-inspired approach to the definition of geometric variables may reap benefits for other applications where geometry is used as a surrogate marker of local hemodynamics. PMID:22552156

  20. A prediction method for flow in the Shuttle tile strain isolation pad

    NASA Astrophysics Data System (ADS)

    Lawing, Pierce L.

    1987-06-01

    The Shuttle Orbiter thermal protection system uses a Strain Isolation Pad (SIP) between the tile and the Orbiter. This paper presents experimental measurements of the pressure drop and associated flow rate through a sample of the SIP material. Included are data for a range of air densities representative of Shuttle ascent and re-entry trajectories. Also presented are new theoretical and correlative methods which predict the experimental data. These methods will help in predicting venting characteristics of tile assemblies during ascent, and hot gas leak under the tiles during descent. The predictive philosophy developed is useful in the study of fibrous and porous media fluid mechanics.

  1. Defining boundary conditions for RANS predictions of urban flows using mesoscale simulations

    NASA Astrophysics Data System (ADS)

    Garcia Sanchez, Clara; Gorle, Catherine; van Beeck, Jeroen

    2015-11-01

    Pollutant dispersion and wind flows in urban canopies are major concerns for human health and energy, and the complex nature of the flow and transport processes remains a challenge when using Computational Fluid Dynamics (CFD) to predict wind flows. The definition of the inflow boundary condition in Reynolds-Averaged Navier-Stokes simulations (RANS) is one of the uncertainties that will strongly influence the prediction of the flow field, and thus, the dispersion pattern. The goal of the work presented is to define a methodology that improves the level of realism in the inflow condition for RANS simulations by accounting for larger mesoscale effects. The Weather Research and Forecasting model (WRF) is used to forecast mesoscale flow patterns, and two different approaches are used to define inflow conditions for the RANS simulations performed with OpenFOAM: 1) WRF variables such as local velocity magnitude, ABL height and friction velocity are directly interpolated onto the boundaries of the CFD domain; 2) WRF predictions for the geostrophic wind and friction velocity are applied as a forcing boundary condition. Simulations of the Joint Urban 2003 experimental campaign in Oklahoma City have been performed using both approaches and a comparison of the results will be presented.

  2. Numerical prediction of three-dimensional juncture region flow using the parabolic Navier-Stokes equations

    NASA Technical Reports Server (NTRS)

    Baker, A. J.; Manhardt, P. D.; Orzechowski, J. A.

    1979-01-01

    A numerical solution algorithm is established for prediction of subsonic turbulent three-dimensional flows in aerodynamic configuration juncture regions. A turbulence closure model is established using the complete Reynolds stress. Pressure coupling is accomplished using the concepts of complementary and particular solutions to a Poisson equation. Specifications for data input juncture geometry modification are presented.

  3. From Gaged to Ungaged- Predicting Long-term Environmental Flows, and Ecosystems Responses.

    NASA Astrophysics Data System (ADS)

    Sengupta, A.; Adams, S. K.; Stein, E. D.; Mazor, R.; Bledsoe, B. P.

    2015-12-01

    Modern management needs, such as water supply, quality, and ecosystem protection place numerous demands on instream flows. Many regions are interested in developing numeric flow criteria as a way of ensuring maintenance of flow patterns that protect biological resources while meeting other demands. Developing flow criteria requires the capacity to generate reliable time series of the daily flow at any stream reach of interest and to relate flow patterns to biological indicators of stream health. Most stream reaches are not gaged, and it is impractical to develop detailed models for all reaches where flow alteration needs to be evaluated. We present a novel mechanistic approach to efficiently predict flows and flow alteration at all ungaged stream locations within a region of interest. We used an "ensemble approach" whereby a series of regionally representative models were developed and calibrated. New sites of interest are assigned to one of the ensemble models based on similarity of catchment properties. For southern California, we selected 43 gaged sites representing the range of geomorphology, and watershed characteristics of streams in the region. For each gaged site, we developed a hydrologic model (HEC-HMS) to predict daily flows for a period representing dry, wet and normal precipitation. The final goal is to relate flow alterations to ecological responses, the models were calibrated to three separate performance metrics that reflect conditions important for instream biological communities- proportion of low flow days, flashiness and Nash Sutcliffe efficiency for overall model performance. We cross-validated the models using a "jack-knife" approach. Models were assigned to novel 840 bioassessment sites based on the results of a Random Forest model that identified catchment properties that most affected the runoff patterns. Daily flow data for existing and "reference conditions" was simulated for a 23-year period for current and reference (undeveloped

  4. Predictive Capabilities of a Relaxation Model for Parcel-Based Granular Flow Simulations

    NASA Astrophysics Data System (ADS)

    Radl, Stefan; Sundaresan, Sankaran

    2011-11-01

    Parcel-based methods have a great potential to reduce the computational cost of particle simulations for dense flows. Here we investigate a relaxation model, similar to that of Bhatnagar-Gross-Krook (BGK), when applied to such a parcel-based simulation method. Specifically, we have chosen the simulation methodology initially proposed by Patankar and Joseph, and combined it with the relaxation model published by O'Rourke and Snider. We show that a relaxation model is key to correctly predicting macroscopic flow features, e.g., the scattering pattern of a granular jet impinging on a flat surface, studied experimentally by Cheng et al.. Simple shear flow simulations reveal that calculation of the locally-averaged velocity is a critical ingredient to correctly predict streaming and collisional stresses. SR acknowledges the support of the Austrian Science Foundation through the Erwin-Schroedinger fellowship J-3072.

  5. Vortical Flow Prediction using an Adaptive Unstructured Grid Method. Chapter 11

    NASA Technical Reports Server (NTRS)

    Pirzadeh, Shahyar Z.

    2009-01-01

    A computational fluid dynamics (CFD) method has been employed to compute vortical flows around slender wing/body configurations. The emphasis of the paper is on the effectiveness of an adaptive grid procedure in "capturing" concentrated vortices generated at sharp edges or flow separation lines of lifting surfaces flying at high angles of attack. The method is based on a tetrahedral unstructured grid technology developed at the NASA Langley Research Center. Two steady-state, subsonic, inviscid and Navier-Stokes flow test cases are presented to demonstrate the applicability of the method for solving vortical flow problems. The first test case concerns vortex flow over a simple 65 delta wing with different values of leading-edge radius. Although the geometry is quite simple, it poses a challenging problem for computing vortices originating from blunt leading edges. The second case is that of a more complex fighter configuration. The superiority of the adapted solutions in capturing the vortex flow structure over the conventional unadapted results is demonstrated by comparisons with the wind-tunnel experimental data. The study shows that numerical prediction of vortical flows is highly sensitive to the local grid resolution and that the implementation of grid adaptation is essential when applying CFD methods to such complicated flow problems.

  6. Predicting Flow Reversals in a Computational Fluid Dynamics Simulated Thermosyphon Using Data Assimilation

    PubMed Central

    Reagan, Andrew J.; Dubief, Yves; Dodds, Peter Sheridan; Danforth, Christopher M.

    2016-01-01

    A thermal convection loop is a annular chamber filled with water, heated on the bottom half and cooled on the top half. With sufficiently large forcing of heat, the direction of fluid flow in the loop oscillates chaotically, dynamics analogous to the Earth’s weather. As is the case for state-of-the-art weather models, we only observe the statistics over a small region of state space, making prediction difficult. To overcome this challenge, data assimilation (DA) methods, and specifically ensemble methods, use the computational model itself to estimate the uncertainty of the model to optimally combine these observations into an initial condition for predicting the future state. Here, we build and verify four distinct DA methods, and then, we perform a twin model experiment with the computational fluid dynamics simulation of the loop using the Ensemble Transform Kalman Filter (ETKF) to assimilate observations and predict flow reversals. We show that using adaptively shaped localized covariance outperforms static localized covariance with the ETKF, and allows for the use of less observations in predicting flow reversals. We also show that a Dynamic Mode Decomposition (DMD) of the temperature and velocity fields recovers the low dimensional system underlying reversals, finding specific modes which together are predictive of reversal direction. PMID:26849061

  7. Literature search of publications concerning the prediction of dynamic inlet flow distortion and related topics

    NASA Technical Reports Server (NTRS)

    Schweikhhard, W. G.; Chen, Y. S.

    1983-01-01

    Publications prior to March 1981 were surveyed to determine inlet flow dynamic distortion prediction methods and to catalog experimental and analytical information concerning inlet flow dynamic distortion prediction methods and to catalog experimental and analytical information concerning inlet flow dynamics at the engine-inlet interface of conventional aircraft (excluding V/STOL). The sixty-five publications found are briefly summarized and tabulated according to topic and are cross-referenced according to content and nature of the investigation (e.g., predictive, experimental, analytical and types of tests). Three appendices include lists of references, authors, organizations and agencies conducting the studies. Also, selected materials summaries, introductions and conclusions - from the reports are included. Few reports were found covering methods for predicting the probable maximum distortion. The three predictive methods found are those of Melick, Jacox and Motycka. The latter two require extensive high response pressure measurements at the compressor face, while the Melick Technique can function with as few as one or two measurements.

  8. VALIDATION OF CFD PREDICTIONS OF FLOW IN A 3D ALVEOLATED BEND WITH EXPERIMENTAL DATA

    PubMed Central

    VAN ERTBRUGGEN, C.; CORIERI, P.; THEUNISSEN, R.; RIETHMULLER, M.L.; DARQUENNE, C.

    2008-01-01

    Verifying numerical predictions with experimental data is an important aspect of any modeling studies. In the case of the lung, the absence of direct in-vivo flow measurements makes such verification almost impossible. We performed computational fluid dynamics (CFD) simulations in a 3D scaled-up model of an alveolated bend with rigid walls that incorporated essential geometrical characteristics of human alveolar structures and compared numerical predictions with experimental flow measurements made in the same model by Particle Image Velocimetry (PIV). Flow in both models was representative of acinar flow during normal breathing (0.82 ml/s). The experimental model was built in silicone and silicone oil was used as the carrier fluid. Flow measurements were obtained by an ensemble averaging procedure. CFD simulation was performed with STAR-CCM+ (CD-Adapco) using a polyhedral unstructured mesh. Velocity profiles in the central duct were parabolic and no bulk convection existed between the central duct and the alveoli. Velocities inside the alveoli were ∼2 orders of magnitude smaller than the mean velocity in the central duct. CFD data agreed well with those obtained by PIV. In the central duct, data agreed within 1%. The maximum simulated velocity along the centerline of the model was 0.5% larger than measured experimentally. In the alveolar cavities, data agreed within 15% on average. This suggests that CFD techniques can satisfactorily predict acinar-type flow. Such a validation ensure a great degree of confidence in the accuracy of predictions made in more complex models of the alveolar region of the lung using similar CFD techniques. PMID:17915225

  9. Macroinvertebrate response to flow changes in a subalpine stream: predictions from two-dimensional hydrodynamic models

    USGS Publications Warehouse

    Waddle, T.J.; Holmquist, J.G.

    2013-01-01

    Two-dimensional hydrodynamic models are being used increasingly as alternatives to traditional one-dimensional instream flow methodologies for assessing adequacy of flow and associated faunal habitat. Two-dimensional modelling of habitat has focused primarily on fishes, but fish-based assessments may not model benthic macroinvertebrate habitat effectively. We extend two-dimensional techniques to a macroinvertebrate assemblage in a high-elevation stream in the Sierra Nevada (Dana Fork of the Tuolumne River, Yosemite National Park, CA, USA). This stream frequently flows at less than 0.03?m3?s?1 in late summer and is representative of a common water abstraction scenario: maximum water abstraction coinciding with seasonally low flows. We used two-dimensional modelling to predict invertebrate responses to reduced flows that might result from increased abstraction. We collected site-specific field data on the macroinvertebrate assemblage, bed topography and flow conditions and then coupled a two-dimensional hydrodynamic model with macroinvertebrate indices to evaluate habitat across a range of low flows. Macroinvertebrate indices were calculated for the wetted area at each flow. A surrogate flow record based on an adjacent watershed was used to evaluate frequency and duration of low flow events. Using surrogate historical records, we estimated that flow should fall below 0.071?m3?s?1 at least 1?day in 82 of 95?years and below 0.028?m3?s?1 in 48 of 95?years. Invertebrate metric means indicated minor losses in response to modelled discharge reductions, but wetted area decreased substantially. Responses of invertebrates to water abstraction will likely be a function of changing habitat quantity rather than quality.

  10. Diagnosis of medium-range predictability enhancement during anomalous winter zonal flows over western North America

    NASA Astrophysics Data System (ADS)

    Byerle, Lee A.; Paegle, Jan

    2004-09-01

    This investigation analyzes medium-range predictability enhancement during winter cases of anomalous, upper troposphere zonal flows over western North America. Time correlations based upon a 50-year record of reanalyses suggest that winters with anomalously strong zonal winds are wetter over the region, while years with anomalously weak zonal winds are relatively drier. Forecasts are selected based upon anomalously weak and strong zonal flows during January. Results from 15-day simulations using a variety of operational and research global model configurations are presented to diagnose the predictability of precipitation and large-scale features. Model forecasts of precipitation accumulation delineate qualitatively between wet and dry events at both 5 and 10 days. Anomaly correlations of the geopotential height field reveal useful predictability for some ensembles extending to 9.5 days. Uniform resolution forecasts are compared with two model configurations that employ rotated, variable resolution. Uniform and variable resolution forecasts maintain representative precipitation into the second week over the western United States. The rotated variable resolution simulations provide more precipitation detail. Diagnostics and model simulations of a small number of extreme events suggest that flow modifications associated with ambient flows exist over the orography during the winter season and that a predictable regional response may be present to ˜10 days. The persistence of the anomalies may also contribute to the improved model performance in certain cases. Improved performance may be related to the large inertia of the flow in wet events and to the persistence and increased predictability of initial, large-scale anomalies in both wet and dry events. Present conclusions are limited by the small case sampling, which will be expanded in future investigations.

  11. Labyrinthine water flow across multilayer graphene-based membranes: Molecular dynamics versus continuum predictions.

    PubMed

    Yoshida, Hiroaki; Bocquet, Lydéric

    2016-06-21

    In this paper, we investigate the hydrodynamic permeance of water through graphene-based membranes, inspired by recent experimental findings on graphene-oxide membranes. We consider the flow across multiple graphene layers having nanoslits in a staggered alignment, with an inter-layer distance ranging from sub-nanometer to a few nanometers. We compare results for the permeability obtained by means of molecular dynamics simulations to continuum predictions obtained by using the lattice Boltzmann calculations and hydrodynamic modelization. This highlights that, in spite of extreme confinement, the permeability across the graphene-based membrane is quantitatively predicted on the basis of a continuum expression, taking properly into account entrance and slippage effects of the confined water flow. Our predictions refute the breakdown of hydrodynamics at small scales in these membrane systems. They constitute a benchmark to which we compare published experimental data. PMID:27334184

  12. Accurate Prediction of Hyperfine Coupling Constants in Muoniated and Hydrogenated Ethyl Radicals: Ab Initio Path Integral Simulation Study with Density Functional Theory Method.

    PubMed

    Yamada, Kenta; Kawashima, Yukio; Tachikawa, Masanori

    2014-05-13

    We performed ab initio path integral molecular dynamics (PIMD) simulations with a density functional theory (DFT) method to accurately predict hyperfine coupling constants (HFCCs) in the ethyl radical (CβH3-CαH2) and its Mu-substituted (muoniated) compound (CβH2Mu-CαH2). The substitution of a Mu atom, an ultralight isotope of the H atom, with larger nuclear quantum effect is expected to strongly affect the nature of the ethyl radical. The static conventional DFT calculations of CβH3-CαH2 find that the elongation of one Cβ-H bond causes a change in the shape of potential energy curve along the rotational angle via the imbalance of attractive and repulsive interactions between the methyl and methylene groups. Investigation of the methyl-group behavior including the nuclear quantum and thermal effects shows that an unbalanced CβH2Mu group with the elongated Cβ-Mu bond rotates around the Cβ-Cα bond in a muoniated ethyl radical, quite differently from the CβH3 group with the three equivalent Cβ-H bonds in the ethyl radical. These rotations couple with other molecular motions such as the methylene-group rocking motion (inversion), leading to difficulties in reproducing the corresponding barrier heights. Our PIMD simulations successfully predict the barrier heights to be close to the experimental values and provide a significant improvement in muon and proton HFCCs given by the static conventional DFT method. Further investigation reveals that the Cβ-Mu/H stretching motion, methyl-group rotation, methylene-group rocking motion, and HFCC values deeply intertwine with each other. Because these motions are different between the radicals, a proper description of the structural fluctuations reflecting the nuclear quantum and thermal effects is vital to evaluate HFCC values in theory to be comparable to the experimental ones. Accordingly, a fundamental difference in HFCC between the radicals arises from their intrinsic molecular motions at a finite temperature, in

  13. A New Finite Element Approach for Prediction of Aerothermal Loads: Progress in Inviscid Flow Computations

    NASA Technical Reports Server (NTRS)

    Bey, K. S.; Thornton, E. A.; Dechaumphai, P.; Ramakrishnan, R.

    1985-01-01

    Recent progress in the development of finite element methodology for the prediction of aerothermal loads is described. Two dimensional, inviscid computations are presented, but emphasis is placed on development of an approach extendable to three dimensional viscous flows. Research progress is described for: (1) utilization of a commerically available program to construct flow solution domains and display computational results, (2) development of an explicit Taylor-Galerkin solution algorithm, (3) closed form evaluation of finite element matrices, (4) vector computer programming strategies, and (5) validation of solutions. Two test problems of interest to NASA Langley aerothermal research are studied. Comparisons of finite element solutions for Mach 6 flow with other solution methods and experimental data validate fundamental capabilities of the approach for analyzing high speed inviscid compressible flows.

  14. A prediction of 3-D viscous flow and performance of the NASA low-speed centrifugal compressor

    NASA Technical Reports Server (NTRS)

    Moore, John; Moore, Joan G.

    1989-01-01

    A prediction of the 3-D turbulent flow in the NASA Low-Speed Centrifugal Compressor Impeller has been made. The calculation was made for the compressor design conditions with the specified uniform tip clearance gap. The predicted performance is significantly worse than that predicted in the NASA design study. This is explained by the high tip leakage flow in the present calculation and by the different model adopted for tip leakage flow mixing. The calculation gives an accumulation for high losses in the shroud/pressure-side quadrant near the exit of the impeller. It also predicts a region of meridional backflow near the shroud wall. Both of these flow features should be extensive enough in the NASA impeller to allow detailed flow measurements, leading to improved flow modelling. Recommendations are made for future flow studies in the NASA impeller.

  15. Aerothermal and aeroelastic response prediction of aerospace structures in high-speed flows using direct numerical simulation

    NASA Astrophysics Data System (ADS)

    Ostoich, Christopher Mark

    due to a dome-induced horseshoe vortex scouring the panel's surface. Comparisons with reduced-order models of heat transfer indicate that they perform with varying levels of accuracy around some portions of the geometry while completely failing to predict significant heat loads in re- gions where the dome-influenced flow impacts the ceramic panel. Cumulative effects of flow-thermal coupling at later simulation times on the reduction of panel drag and surface heat transfer are quantified. The second fluid-structure study investigates the interaction between a thin metallic panel and a Mach 2.25 turbulent boundary layer with an ini- tial momentum thickness Reynolds number of 1200. A transient, non-linear, large deformation, 3D finite element solver is developed to compute the dynamic response of the panel. The solver is coupled at the fluid-structure interface with the compressible Navier-Stokes solver, the latter of which is used for a direct numerical simulation of the turbulent boundary layer. In this approach, no simplifying assumptions regarding the structural solution or turbulence modeling are made in order to get detailed solution data. It is found that the thin panel state evolves into a flutter type response char- acterized by high-amplitude, high-frequency oscillations into the flow. The oscillating panel disturbs the supersonic flow by introducing compression waves, modifying the turbulence, and generating fluctuations in the power exiting the top of the flow domain. The work in this thesis serves as a step forward in structural response prediction in high-speed flows. The results demonstrate the ability of high- fidelity numerical approaches to serve as a guide for reduced-order model improvement and as well as provide accurate and detailed solution data in scenarios where experimental approaches are difficult or impossible.

  16. Evaluation of a universal flow-through model for predicting and designing phosphorus removal structures.

    PubMed

    Penn, Chad; Bowen, James; McGrath, Joshua; Nairn, Robert; Fox, Garey; Brown, Glenn; Wilson, Stuart; Gill, Clinton

    2016-05-01

    Phosphorus (P) removal structures have been shown to decrease dissolved P loss from agricultural and urban areas which may reduce the threat of eutrophication. In order to design or quantify performance of these structures, the relationship between discrete and cumulative removal with cumulative P loading must be determined, either by individual flow-through experiments or model prediction. A model was previously developed for predicting P removal with P sorption materials (PSMs) under flow-through conditions, as a function of inflow P concentration, retention time (RT), and PSM characteristics. The objective of this study was to compare model results to measured P removal data from several PSM under a range of conditions (P concentrations and RT) and scales ranging from laboratory to field. Materials tested included acid mine drainage residuals (AMDRs), treated and non-treated electric arc furnace (EAF) steel slag at different size fractions, and flue gas desulfurization (FGD) gypsum. Equations for P removal curves and cumulative P removed were not significantly different b