Development of a Method to Obtain More Accurate General and Oral Health Related Information Retrospectively

PubMed Central

A, Golkari; A, Sabokseir; D, Blane; A, Sheiham; RG, Watt

2017-01-01

Statement of Problem: Early childhood is a crucial period of life as it affects one’s future health. However, precise data on adverse events during this period is usually hard to access or collect, especially in developing countries. Objectives: This paper first reviews the existing methods for retrospective data collection in health and social sciences, and then introduces a new method/tool for obtaining more accurate general and oral health related information from early childhood retrospectively. Materials and Methods: The Early Childhood Events Life-Grid (ECEL) was developed to collect information on the type and time of health-related adverse events during the early years of life, by questioning the parents. The validity of ECEL and the accuracy of information obtained by this method were assessed in a pilot study and in a main study of 30 parents of 8 to 11 year old children from Shiraz (Iran). Responses obtained from parents using the final ECEL were compared with the recorded health insurance documents. Results: There was an almost perfect agreement between the health insurance and ECEL data sets (Kappa value=0.95 and p < 0.001). Interviewees remembered the important events more accurately (100% exact timing match in case of hospitalization). Conclusions: The Early Childhood Events Life-Grid method proved to be highly accurate when compared with recorded medical documents. PMID:28959773

Accurately Decoding Visual Information from fMRI Data Obtained in a Realistic Virtual Environment

DTIC Science & Technology

2015-06-09

Center for Learning and Memory , The University of Texas at Austin, 100 E 24th Street, Stop C7000, Austin, TX 78712, USA afloren@utexas.edu Received: 18...information from fMRI data obtained in a realistic virtual environment. Front. Hum. Neurosci. 9:327. doi: 10.3389/fnhum.2015.00327 Accurately decoding...visual information from fMRI data obtained in a realistic virtual environment Andrew Floren 1*, Bruce Naylor 2, Risto Miikkulainen 3 and David Ress 4

ACCURATE SOLUTION AND GRADIENT COMPUTATION FOR ELLIPTIC INTERFACE PROBLEMS WITH VARIABLE COEFFICIENTS

PubMed Central

LI, ZHILIN; JI, HAIFENG; CHEN, XIAOHONG

2016-01-01

A new augmented method is proposed for elliptic interface problems with a piecewise variable coefficient that has a finite jump across a smooth interface. The main motivation is not only to get a second order accurate solution but also a second order accurate gradient from each side of the interface. The key of the new method is to introduce the jump in the normal derivative of the solution as an augmented variable and re-write the interface problem as a new PDE that consists of a leading Laplacian operator plus lower order derivative terms near the interface. In this way, the leading second order derivatives jump relations are independent of the jump in the coefficient that appears only in the lower order terms after the scaling. An upwind type discretization is used for the finite difference discretization at the irregular grid points near or on the interface so that the resulting coefficient matrix is an M-matrix. A multi-grid solver is used to solve the linear system of equations and the GMRES iterative method is used to solve the augmented variable. Second order convergence for the solution and the gradient from each side of the interface has also been proved in this paper. Numerical examples for general elliptic interface problems have confirmed the theoretical analysis and efficiency of the new method. PMID:28983130

Guidelines and techniques for obtaining water samples that accurately represent the water chemistry of an aquifer

USGS Publications Warehouse

Claassen, Hans C.

1982-01-01

Obtaining ground-water samples that accurately represent the water chemistry of an aquifer is a complex task. Before a ground-water sampling program can be started, an understanding of the kind of chemical data needed and the potential changes in water chemistry resulting from various drilling, well-completion, and sampling techniques is needed. This report provides a basis for such an evaluation and permits a choice of techniques that will result in obtaining the best possible data for the time and money allocated.

GHM method for obtaining rationalsolutions of nonlinear differential equations.

PubMed

Vazquez-Leal, Hector; Sarmiento-Reyes, Arturo

2015-01-01

In this paper, we propose the application of the general homotopy method (GHM) to obtain rational solutions of nonlinear differential equations. It delivers a high precision representation of the nonlinear differential equation using a few linear algebraic terms. In order to assess the benefits of this proposal, three nonlinear problems are solved and compared against other semi-analytic methods or numerical methods. The obtained results show that GHM is a powerful tool, capable to generate highly accurate rational solutions. AMS subject classification 34L30.

Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

NASA Technical Reports Server (NTRS)

Sokalski, W. A.; Shibata, M.; Ornstein, R. L.; Rein, R.

1992-01-01

The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

Purification of pharmaceutical preparations using thin-layer chromatography to obtain mass spectra with Direct Analysis in Real Time and accurate mass spectrometry.

PubMed

Wood, Jessica L; Steiner, Robert R

2011-06-01

Forensic analysis of pharmaceutical preparations requires a comparative analysis with a standard of the suspected drug in order to identify the active ingredient. Purchasing analytical standards can be expensive or unattainable from the drug manufacturers. Direct Analysis in Real Time (DART™) is a novel, ambient ionization technique, typically coupled with a JEOL AccuTOF™ (accurate mass) mass spectrometer. While a fast and easy technique to perform, a drawback of using DART™ is the lack of component separation of mixtures prior to ionization. Various in-house pharmaceutical preparations were purified using thin-layer chromatography (TLC) and mass spectra were subsequently obtained using the AccuTOF™- DART™ technique. Utilizing TLC prior to sample introduction provides a simple, low-cost solution to acquiring mass spectra of the purified preparation. Each spectrum was compared against an in-house molecular formula list to confirm the accurate mass elemental compositions. Spectra of purified ingredients of known pharmaceuticals were added to an in-house library for use as comparators for casework samples. Resolving isomers from one another can be accomplished using collision-induced dissociation after ionization. Challenges arose when the pharmaceutical preparation required an optimized TLC solvent to achieve proper separation and purity of the standard. Purified spectra were obtained for 91 preparations and included in an in-house drug standard library. Primary standards would only need to be purchased when pharmaceutical preparations not previously encountered are submitted for comparative analysis. TLC prior to DART™ analysis demonstrates a time efficient and cost saving technique for the forensic drug analysis community. Copyright © 2011 John Wiley & Sons, Ltd. Copyright © 2011 John Wiley & Sons, Ltd.

Direct Coupling Method for Time-Accurate Solution of Incompressible Navier-Stokes Equations

NASA Technical Reports Server (NTRS)

Soh, Woo Y.

1992-01-01

A noniterative finite difference numerical method is presented for the solution of the incompressible Navier-Stokes equations with second order accuracy in time and space. Explicit treatment of convection and diffusion terms and implicit treatment of the pressure gradient give a single pressure Poisson equation when the discretized momentum and continuity equations are combined. A pressure boundary condition is not needed on solid boundaries in the staggered mesh system. The solution of the pressure Poisson equation is obtained directly by Gaussian elimination. This method is tested on flow problems in a driven cavity and a curved duct.

Latest Developments on Obtaining Accurate Measurements with Pitot Tubes in ZPG Turbulent Boundary Layers

NASA Astrophysics Data System (ADS)

Nagib, Hassan; Vinuesa, Ricardo

2013-11-01

Ability of available Pitot tube corrections to provide accurate mean velocity profiles in ZPG boundary layers is re-examined following the recent work by Bailey et al. Measurements by Bailey et al., carried out with probes of diameters ranging from 0.2 to 1.89 mm, together with new data taken with larger diameters up to 12.82 mm, show deviations with respect to available high-quality datasets and hot-wire measurements in the same Reynolds number range. These deviations are significant in the buffer region around y+ = 30 - 40 , and lead to disagreement in the von Kármán coefficient κ extracted from profiles. New forms for shear, near-wall and turbulence corrections are proposed, highlighting the importance of the latest one. Improved agreement in mean velocity profiles is obtained with new forms, where shear and near-wall corrections contribute with around 85%, and remaining 15% of the total correction comes from turbulence correction. Finally, available algorithms to correct wall position in profile measurements of wall-bounded flows are tested, using as benchmark the corrected Pitot measurements with artificially simulated probe shifts and blockage effects. We develop a new scheme, κB - Musker, which is able to accurately locate wall position.

Scaling laws and accurate small-amplitude stationary solution for the motion of a planar vortex filament in the Cartesian form of the local induction approximation.

PubMed

Van Gorder, Robert A

2013-04-01

We provide a formulation of the local induction approximation (LIA) for the motion of a vortex filament in the Cartesian reference frame (the extrinsic coordinate system) which allows for scaling of the reference coordinate. For general monotone scalings of the reference coordinate, we derive an equation for the planar solution to the derivative nonlinear Schrödinger equation governing the LIA. We proceed to solve this equation perturbatively in small amplitude through an application of multiple-scales analysis, which allows for accurate computation of the period of the planar vortex filament. The perturbation result is shown to agree strongly with numerical simulations, and we also relate this solution back to the solution obtained in the arclength reference frame (the intrinsic coordinate system). Finally, we discuss nonmonotone coordinate scalings and their application for finding self-intersections of vortex filaments. These self-intersecting vortex filaments are likely unstable and collapse into other structures or dissipate completely.

Accurate modelling of unsteady flows in collapsible tubes.

PubMed

Marchandise, Emilie; Flaud, Patrice

2010-01-01

The context of this paper is the development of a general and efficient numerical haemodynamic tool to help clinicians and researchers in understanding of physiological flow phenomena. We propose an accurate one-dimensional Runge-Kutta discontinuous Galerkin (RK-DG) method coupled with lumped parameter models for the boundary conditions. The suggested model has already been successfully applied to haemodynamics in arteries and is now extended for the flow in collapsible tubes such as veins. The main difference with cardiovascular simulations is that the flow may become supercritical and elastic jumps may appear with the numerical consequence that scheme may not remain monotone if no limiting procedure is introduced. We show that our second-order RK-DG method equipped with an approximate Roe's Riemann solver and a slope-limiting procedure allows us to capture elastic jumps accurately. Moreover, this paper demonstrates that the complex physics associated with such flows is more accurately modelled than with traditional methods such as finite difference methods or finite volumes. We present various benchmark problems that show the flexibility and applicability of the numerical method. Our solutions are compared with analytical solutions when they are available and with solutions obtained using other numerical methods. Finally, to illustrate the clinical interest, we study the emptying process in a calf vein squeezed by contracting skeletal muscle in a normal and pathological subject. We compare our results with experimental simulations and discuss the sensitivity to parameters of our model.

A highly accurate analytical solution for the surface fields of a short vertical wire antenna lying on a multilayer ground

NASA Astrophysics Data System (ADS)

Parise, M.

2018-01-01

A highly accurate analytical solution is derived to the electromagnetic problem of a short vertical wire antenna located on a stratified ground. The derivation consists of three steps. First, the integration path of the integrals describing the fields of the dipole is deformed and wrapped around the pole singularities and the two vertical branch cuts of the integrands located in the upper half of the complex plane. This allows to decompose the radiated field into its three contributions, namely the above-surface ground wave, the lateral wave, and the trapped surface waves. Next, the square root terms responsible for the branch cuts are extracted from the integrands of the branch-cut integrals. Finally, the extracted square roots are replaced with their rational representations according to Newton's square root algorithm, and residue theorem is applied to give explicit expressions, in series form, for the fields. The rigorous integration procedure and the convergence of square root algorithm ensure that the obtained formulas converge to the exact solution. Numerical simulations are performed to show the validity and robustness of the developed formulation, as well as its advantages in terms of time cost over standard numerical integration procedures.

Accurate interlaminar stress recovery from finite element analysis

NASA Technical Reports Server (NTRS)

Tessler, Alexander; Riggs, H. Ronald

1994-01-01

The accuracy and robustness of a two-dimensional smoothing methodology is examined for the problem of recovering accurate interlaminar shear stress distributions in laminated composite and sandwich plates. The smoothing methodology is based on a variational formulation which combines discrete least-squares and penalty-constraint functionals in a single variational form. The smoothing analysis utilizes optimal strains computed at discrete locations in a finite element analysis. These discrete strain data are smoothed with a smoothing element discretization, producing superior accuracy strains and their first gradients. The approach enables the resulting smooth strain field to be practically C1-continuous throughout the domain of smoothing, exhibiting superconvergent properties of the smoothed quantity. The continuous strain gradients are also obtained directly from the solution. The recovered strain gradients are subsequently employed in the integration o equilibrium equations to obtain accurate interlaminar shear stresses. The problem is a simply-supported rectangular plate under a doubly sinusoidal load. The problem has an exact analytic solution which serves as a measure of goodness of the recovered interlaminar shear stresses. The method has the versatility of being applicable to the analysis of rather general and complex structures built of distinct components and materials, such as found in aircraft design. For these types of structures, the smoothing is achieved with 'patches', each patch covering the domain in which the smoothed quantity is physically continuous.

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

NASA Astrophysics Data System (ADS)

Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán; Mason, Philip E.; Baxová, Katarina; Fischer, Henry E.; Schmidt, Burkhard; Pluhařová, Eva; Jungwirth, Pavel

2018-06-01

We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydration and pairing in aqueous calcium chloride and formate/acetate solutions. Benchmarking against neutron scattering data on concentrated solutions together with ion pairing free energy profiles from ab initio molecular dynamics allows us to develop an accurate calcium force field which accounts in a mean-field way for electronic polarization effects via charge rescaling. This refined calcium parameterization is directly usable for standard molecular dynamics simulations of processes involving this key biological signaling ion.

Accurate high-speed liquid handling of very small biological samples.

PubMed

Schober, A; Günther, R; Schwienhorst, A; Döring, M; Lindemann, B F

1993-08-01

Molecular biology techniques require the accurate pipetting of buffers and solutions with volumes in the microliter range. Traditionally, hand-held pipetting devices are used to fulfill these requirements, but many laboratories have also introduced robotic workstations for the handling of liquids. Piston-operated pumps are commonly used in manually as well as automatically operated pipettors. These devices cannot meet the demands for extremely accurate pipetting of very small volumes at the high speed that would be necessary for certain applications (e.g., in sequencing projects with high throughput). In this paper we describe a technique for the accurate microdispensation of biochemically relevant solutions and suspensions with the aid of a piezoelectric transducer. It is suitable for liquids of a viscosity between 0.5 and 500 milliPascals. The obtainable drop sizes range from 5 picoliters to a few nanoliters with up to 10,000 drops per second. Liquids can be dispensed in single or accumulated drops to handle a wide volume range. The system proved to be excellently suitable for the handling of biological samples. It did not show any detectable negative impact on the biological function of dissolved or suspended molecules or particles.

Interior radiances in optically deep absorbing media. 1: Exact solutions for one-dimensional model

NASA Technical Reports Server (NTRS)

Kattawar, G. W.; Plass, G. N.

1973-01-01

The exact solutions are obtained for a one dimensional model of a scattering and absorbing medium. The results are given for both the reflected and transmitted radiance for any arbitrary surface albedo as well as for the interior radiance. These same quantities are calculated by the matrix operator method. The relative error of the solutions is obtained by comparison with the exact solutions as well as by an error analysis of the equations. The importance of an accurate starting value for the reflection and transmission operators is shown. A fourth order Runge-Kutta method can be used to solve the differential equations satisfied by these operators in order to obtain such accurate starting values.

[Bioregeneration of the solutions obtained during the leaching of nonferrous metals from waste slag by acidophilic microorganisms].

PubMed

Fomchenko, N V; Murav'ev, M I; Kondrat'eva, T F

2014-01-01

The bioregeneration of the solutions obtained after the leaching of copper and zinc from waste slag by sulfuric solutions of ferric sulfate is examined. For bioregeneration, associations of mesophilic and moderately thermqophilic acidophilic chemolithotrophic microorganisms were made. It has been shown that the complete oxidation of iron ions in solutions obtained after the leaching of nonferrous metals from waste slag is possible at a dilution of the pregnant solution with a nutrient medium. It has been found that the maximal rate of oxidation of iron ions is observed at the use of a mesophilic association of microorganisms at a threefold dilution of the pregnant solution with a nutrient medium. The application ofbioregeneration during the production of nonferrous metals from both waste and converter slags would make it possible to approach the technology of their processing using the closed cycle of workflows.

On the implementation of an accurate and efficient solver for convection-diffusion equations

NASA Astrophysics Data System (ADS)

Wu, Chin-Tien

In this dissertation, we examine several different aspects of computing the numerical solution of the convection-diffusion equation. The solution of this equation often exhibits sharp gradients due to Dirichlet outflow boundaries or discontinuities in boundary conditions. Because of the singular-perturbed nature of the equation, numerical solutions often have severe oscillations when grid sizes are not small enough to resolve sharp gradients. To overcome such difficulties, the streamline diffusion discretization method can be used to obtain an accurate approximate solution in regions where the solution is smooth. To increase accuracy of the solution in the regions containing layers, adaptive mesh refinement and mesh movement based on a posteriori error estimations can be employed. An error-adapted mesh refinement strategy based on a posteriori error estimations is also proposed to resolve layers. For solving the sparse linear systems that arise from discretization, goemetric multigrid (MG) and algebraic multigrid (AMG) are compared. In addition, both methods are also used as preconditioners for Krylov subspace methods. We derive some convergence results for MG with line Gauss-Seidel smoothers and bilinear interpolation. Finally, while considering adaptive mesh refinement as an integral part of the solution process, it is natural to set a stopping tolerance for the iterative linear solvers on each mesh stage so that the difference between the approximate solution obtained from iterative methods and the finite element solution is bounded by an a posteriori error bound. Here, we present two stopping criteria. The first is based on a residual-type a posteriori error estimator developed by Verfurth. The second is based on an a posteriori error estimator, using local solutions, developed by Kay and Silvester. Our numerical results show the refined mesh obtained from the iterative solution which satisfies the second criteria is similar to the refined mesh obtained from

Quantitative Correlation between Viscosity of Concentrated MAb Solutions and Particle Size Parameters Obtained from Small-Angle X-ray Scattering.

PubMed

Fukuda, Masakazu; Moriyama, Chifumi; Yamazaki, Tadao; Imaeda, Yoshimi; Koga, Akiko

2015-12-01

To investigate the relationship between viscosity of concentrated MAb solutions and particle size parameters obtained from small-angle X-ray scattering (SAXS). The viscosity of three MAb solutions (MAb1, MAb2, and MAb3; 40-200 mg/mL) was measured by electromagnetically spinning viscometer. The protein interactions of MAb solutions (at 60 mg/mL) was evaluated by SAXS. The phase behavior of 60 mg/mL MAb solutions in a low-salt buffer was observed after 1 week storage at 25°C. The MAb1 solutions exhibited the highest viscosity among the three MAbs in the buffer containing 50 mM NaCl. Viscosity of MAb1 solutions decreased with increasing temperature, increasing salt concentration, and addition of amino acids. Viscosity of MAb1 solutions was lowest in the buffer containing histidine, arginine, and aspartic acid. Particle size parameters obtained from SAXS measurements correlated very well with the viscosity of MAb solutions at 200 mg/mL. MAb1 exhibited liquid-liquid phase separation at a low salt concentration. Simultaneous addition of basic and acidic amino acids effectively suppressed intermolecular attractive interactions and decreased viscosity of MAb1 solutions. SAXS can be performed using a small volume of samples; therefore, the particle size parameters obtained from SAXS at intermediate protein concentration could be used to screen for low viscosity antibodies in the early development stage.

An implicit higher-order spatially accurate scheme for solving time dependent flows on unstructured meshes

NASA Astrophysics Data System (ADS)

Tomaro, Robert F.

1998-07-01

-order spatially accurate code. The new solutions were compared with those obtained using the second-order spatially accurate scheme. Finally, the increased efficiency of using an implicit solution algorithm in a production Computational Fluid Dynamics flow solver was demonstrated for steady and unsteady flows. A third- and fourth-order spatially accurate scheme has been implemented creating a basis for a state-of-the-art aerodynamic analysis tool.

Sensitive bridge circuit measures conductance of low-conductivity electrolyte solutions

NASA Technical Reports Server (NTRS)

Schmidt, K.

1967-01-01

Compact bridge circuit measures sensitive and accurate conductance of low-conductivity electrolyte solutions. The bridge utilizes a phase sensitive detector to obtain a linear deflection of the null indicator relative to the measured conductance.

An efficient and practical approach to obtain a better optimum solution for structural optimization

NASA Astrophysics Data System (ADS)

Chen, Ting-Yu; Huang, Jyun-Hao

2013-08-01

For many structural optimization problems, it is hard or even impossible to find the global optimum solution owing to unaffordable computational cost. An alternative and practical way of thinking is thus proposed in this research to obtain an optimum design which may not be global but is better than most local optimum solutions that can be found by gradient-based search methods. The way to reach this goal is to find a smaller search space for gradient-based search methods. It is found in this research that data mining can accomplish this goal easily. The activities of classification, association and clustering in data mining are employed to reduce the original design space. For unconstrained optimization problems, the data mining activities are used to find a smaller search region which contains the global or better local solutions. For constrained optimization problems, it is used to find the feasible region or the feasible region with better objective values. Numerical examples show that the optimum solutions found in the reduced design space by sequential quadratic programming (SQP) are indeed much better than those found by SQP in the original design space. The optimum solutions found in a reduced space by SQP sometimes are even better than the solution found using a hybrid global search method with approximate structural analyses.

Glucose Meters: A Review of Technical Challenges to Obtaining Accurate Results

PubMed Central

Tonyushkina, Ksenia; Nichols, James H.

2009-01-01

, anemia, hypotension, and other disease states. This article reviews the challenges involved in obtaining accurate glucose meter results. PMID:20144348

On the accurate long-time solution of the wave equation in exterior domains: Asymptotic expansions and corrected boundary conditions

NASA Technical Reports Server (NTRS)

Hagstrom, Thomas; Hariharan, S. I.; Maccamy, R. C.

1993-01-01

We consider the solution of scattering problems for the wave equation using approximate boundary conditions at artificial boundaries. These conditions are explicitly viewed as approximations to an exact boundary condition satisfied by the solution on the unbounded domain. We study the short and long term behavior of the error. It is provided that, in two space dimensions, no local in time, constant coefficient boundary operator can lead to accurate results uniformly in time for the class of problems we consider. A variable coefficient operator is developed which attains better accuracy (uniformly in time) than is possible with constant coefficient approximations. The theory is illustrated by numerical examples. We also analyze the proposed boundary conditions using energy methods, leading to asymptotically correct error bounds.

Accurate coarse-grained models for mixtures of colloids and linear polymers under good-solvent conditions

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

D’Adamo, Giuseppe, E-mail: giuseppe.dadamo@sissa.it; Pelissetto, Andrea, E-mail: andrea.pelissetto@roma1.infn.it; Pierleoni, Carlo, E-mail: carlo.pierleoni@aquila.infn.it

2014-12-28

A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach, groups of monomers are mapped onto a single pseudoatom (a blob) and the effective blob-blob interactions are obtained by requiring the model to reproduce some large-scale structural properties in the zero-density limit. We show that an accurate parametrization of the polymer-colloid interactions is obtained by simply introducing pair potentials between blobs and colloids. For the coarse-grained (CG) model in which polymers are modelled as four-blob chains (tetramers), the pair potentials are determined by means of the iterative Boltzmannmore » inversion scheme, taking full-monomer (FM) pair correlation functions at zero-density as targets. For a larger number n of blobs, pair potentials are determined by using a simple transferability assumption based on the polymer self-similarity. We validate the model by comparing its predictions with full-monomer results for the interfacial properties of polymer solutions in the presence of a single colloid and for thermodynamic and structural properties in the homogeneous phase at finite polymer and colloid density. The tetramer model is quite accurate for q ≲ 1 (q=R{sup ^}{sub g}/R{sub c}, where R{sup ^}{sub g} is the zero-density polymer radius of gyration and R{sub c} is the colloid radius) and reasonably good also for q = 2. For q = 2, an accurate coarse-grained description is obtained by using the n = 10 blob model. We also compare our results with those obtained by using single-blob models with state-dependent potentials.« less

Applications of the ETEM for obtaining optical soliton solutions for the Lakshmanan-Porsezian-Daniel model

NASA Astrophysics Data System (ADS)

Manafian, Jalil; Foroutan, Mohammadreza; Guzali, Aref

2017-11-01

This paper examines the effectiveness of an integration scheme which is called the extended trial equation method (ETEM) for solving a well-known nonlinear equation of partial differential equations (PDEs). In this respect, the Lakshmanan-Porsezian-Daniel (LPD) equation with Kerr and power laws of nonlinearity which describes higher-order dispersion, full nonlinearity and spatiotemporal dispersion is considered, and as an achievement, a series of exact travelling-wave solutions for the aforementioned equation is formally extracted. Explicit new exact solutions are derived in different form such as dark solitons, bright solitons, solitary wave, periodic solitary wave, rational function, and elliptic function solutions of LPD equation. The movement of obtained solutions is shown graphically, which helps to understand the physical phenomena of this optical soliton equation. Many other such types of nonlinear equations arising in basic fabric of communications network technology and nonlinear optics can also be solved by this method.

Removal of mercury (II) from aqueous solution by activated carbon obtained from furfural.

PubMed

Yardim, M F; Budinova, T; Ekinci, E; Petrov, N; Razvigorova, M; Minkova, V

2003-08-01

The adsorption of Hg(II) from aqueous solution at 293 K by activated carbon obtained from furfural is studied. The carbon is prepared by polymerization of furfural following carbonization and activation of the obtained polymer material with water vapor at 800 degrees C. Adsorption studies of Hg(II) are carried out varying some conditions: treatment time, metal ion concentration, adsorbent amount and pH. It is determined that Hg(II) adsorption follows both Langmuir and Freundlich isotherms. The adsorption capacity of the carbon is 174 mg/g. It is determined that Hg(II) uptake increases with increasing pH. Desorption studies are performed with hot water. The percent recovery of Hg(II) is 6%.

Accurate solution of the Poisson equation with discontinuities

NASA Astrophysics Data System (ADS)

Nave, Jean-Christophe; Marques, Alexandre; Rosales, Rodolfo

2017-11-01

Solving the Poisson equation in the presence of discontinuities is of great importance in many applications of science and engineering. In many cases, the discontinuities are caused by interfaces between different media, such as in multiphase flows. These interfaces are themselves solutions to differential equations, and can assume complex configurations. For this reason, it is convenient to embed the interface into a regular triangulation or Cartesian grid and solve the Poisson equation in this regular domain. We present an extension of the Correction Function Method (CFM), which was developed to solve the Poisson equation in the context of embedded interfaces. The distinctive feature of the CFM is that it uses partial differential equations to construct smooth extensions of the solution in the vicinity of interfaces. A consequence of this approach is that it can achieve high order of accuracy while maintaining compact discretizations. The extension we present removes the restrictions of the original CFM, and yields a method that can solve the Poisson equation when discontinuities are present in the solution, the coefficients of the equation (material properties), and the source term. We show results computed to fourth order of accuracy in two and three dimensions. This work was partially funded by DARPA, NSF, and NSERC.

Numerical solutions for heat flow in adhesive lap joints

NASA Technical Reports Server (NTRS)

Howell, P. A.; Winfree, William P.

1992-01-01

The present formulation for the modeling of heat transfer in thin, adhesively bonded lap joints precludes difficulties associated with large aspect ratio grids required by standard FEM formulations. This quasi-static formulation also reduces the problem dimensionality (by one), thereby minimizing computational requirements. The solutions obtained are found to be in good agreement with both analytical solutions and solutions from standard FEM programs. The approach is noted to yield a more accurate representation of heat-flux changes between layers due to a disbond.

Third-Order Incremental Dual-Basis Set Zero-Buffer Approach: An Accurate and Efficient Way To Obtain CCSD and CCSD(T) Energies.

PubMed

Zhang, Jun; Dolg, Michael

2013-07-09

An efficient way to obtain accurate CCSD and CCSD(T) energies for large systems, i.e., the third-order incremental dual-basis set zero-buffer approach (inc3-db-B0), has been developed and tested. This approach combines the powerful incremental scheme with the dual-basis set method, and along with the new proposed K-means clustering (KM) method and zero-buffer (B0) approximation, can obtain very accurate absolute and relative energies efficiently. We tested the approach for 10 systems of different chemical nature, i.e., intermolecular interactions including hydrogen bonding, dispersion interaction, and halogen bonding; an intramolecular rearrangement reaction; aliphatic and conjugated hydrocarbon chains; three compact covalent molecules; and a water cluster. The results show that the errors for relative energies are <1.94 kJ/mol (or 0.46 kcal/mol), for absolute energies of <0.0026 hartree. By parallelization, our approach can be applied to molecules of more than 30 atoms and more than 100 correlated electrons with high-quality basis set such as cc-pVDZ or cc-pVTZ, saving computational cost by a factor of more than 10-20, compared to traditional implementation. The physical reasons of the success of the inc3-db-B0 approach are also analyzed.

Modified method of simplest equation: Powerful tool for obtaining exact and approximate traveling-wave solutions of nonlinear PDEs

NASA Astrophysics Data System (ADS)

Vitanov, Nikolay K.

2011-03-01

We discuss the class of equations ∑i,j=0mAij(u){∂iu}/{∂ti}∂+∑k,l=0nBkl(u){∂ku}/{∂xk}∂=C(u) where Aij( u), Bkl( u) and C( u) are functions of u( x, t) as follows: (i) Aij, Bkl and C are polynomials of u; or (ii) Aij, Bkl and C can be reduced to polynomials of u by means of Taylor series for small values of u. For these two cases the above-mentioned class of equations consists of nonlinear PDEs with polynomial nonlinearities. We show that the modified method of simplest equation is powerful tool for obtaining exact traveling-wave solution of this class of equations. The balance equations for the sub-class of traveling-wave solutions of the investigated class of equations are obtained. We illustrate the method by obtaining exact traveling-wave solutions (i) of the Swift-Hohenberg equation and (ii) of the generalized Rayleigh equation for the cases when the extended tanh-equation or the equations of Bernoulli and Riccati are used as simplest equations.

Rapid Regional Centroid Solutions

NASA Astrophysics Data System (ADS)

Wei, S.; Zhan, Z.; Luo, Y.; Ni, S.; Chen, Y.; Helmberger, D. V.

2009-12-01

The 2008 Wells Nevada Earthquake was recorded by 164 broadband USArray stations within a distance of 550km (5 degrees) with all azimuths uniformly sampled. To establish the source parameters, we applied the Cut and Paste (CAP) code to all the stations to obtain a mechanism (strike/dip/rake=35/41/-85) at a depth of 9km and Mw=5.9. Surface wave shifts range from -8s to 8s which are in good agreement with ambient seismic noise (ASN) predictions. Here we use this data set to test the accuracy of the number of stations needed to obtain adequate solutions (position of the compressional and tension axis) for mechanism. The stations were chosen at random where combinations of Pnl and surface waves were used to establish mechanism and depth. If the event is bracketed by two stations, we obtain an accurate magnitude with good solutions about 80% of the trials. Complete solutions from four stations or Pnl from 10 stations prove reliable in nearly all situations. We also explore the use of this dataset in locating the event using a combination of surface wave travel times and/or the full waveform inversion (CAPloc) that uses the CAP shifts to refine locations. If the mechanism is known (fixed) only a few stations is needed to locate an event to within 5km if date is available at less than 150km. In contrast, surface wave travel times (calibrated to within one second) produce amazing accurate locations with only 6 stations reasonably distributed. It appears this approach is easily automated as suggested by Scrivner and Helmberger (1995) who discussed travel times of Pnl and surface waves and the evolving of source accuracy as the various phases arrive.

Insight solutions are correct more often than analytic solutions

PubMed Central

Salvi, Carola; Bricolo, Emanuela; Kounios, John; Bowden, Edward; Beeman, Mark

2016-01-01

How accurate are insights compared to analytical solutions? In four experiments, we investigated how participants’ solving strategies influenced their solution accuracies across different types of problems, including one that was linguistic, one that was visual and two that were mixed visual-linguistic. In each experiment, participants’ self-judged insight solutions were, on average, more accurate than their analytic ones. We hypothesised that insight solutions have superior accuracy because they emerge into consciousness in an all-or-nothing fashion when the unconscious solving process is complete, whereas analytic solutions can be guesses based on conscious, prematurely terminated, processing. This hypothesis is supported by the finding that participants’ analytic solutions included relatively more incorrect responses (i.e., errors of commission) than timeouts (i.e., errors of omission) compared to their insight responses. PMID:27667960

Automatically high accurate and efficient photomask defects management solution for advanced lithography manufacture

NASA Astrophysics Data System (ADS)

Zhu, Jun; Chen, Lijun; Ma, Lantao; Li, Dejian; Jiang, Wei; Pan, Lihong; Shen, Huiting; Jia, Hongmin; Hsiang, Chingyun; Cheng, Guojie; Ling, Li; Chen, Shijie; Wang, Jun; Liao, Wenkui; Zhang, Gary

2014-04-01

Defect review is a time consuming job. Human error makes result inconsistent. The defects located on don't care area would not hurt the yield and no need to review them such as defects on dark area. However, critical area defects can impact yield dramatically and need more attention to review them such as defects on clear area. With decrease in integrated circuit dimensions, mask defects are always thousands detected during inspection even more. Traditional manual or simple classification approaches are unable to meet efficient and accuracy requirement. This paper focuses on automatic defect management and classification solution using image output of Lasertec inspection equipment and Anchor pattern centric image process technology. The number of mask defect found during an inspection is always in the range of thousands or even more. This system can handle large number defects with quick and accurate defect classification result. Our experiment includes Die to Die and Single Die modes. The classification accuracy can reach 87.4% and 93.3%. No critical or printable defects are missing in our test cases. The missing classification defects are 0.25% and 0.24% in Die to Die mode and Single Die mode. This kind of missing rate is encouraging and acceptable to apply on production line. The result can be output and reloaded back to inspection machine to have further review. This step helps users to validate some unsure defects with clear and magnification images when captured images can't provide enough information to make judgment. This system effectively reduces expensive inline defect review time. As a fully inline automated defect management solution, the system could be compatible with current inspection approach and integrated with optical simulation even scoring function and guide wafer level defect inspection.

Strong shock implosion, approximate solution

NASA Astrophysics Data System (ADS)

Fujimoto, Y.; Mishkin, E. A.; Alejaldre, C.

1983-01-01

The self-similar, center-bound motion of a strong spherical, or cylindrical, shock wave moving through an ideal gas with a constant, γ= cp/ cv, is considered and a linearized, approximate solution is derived. An X, Y phase plane of the self-similar solution is defined and the representative curved of the system behind the shock front is replaced by a straight line connecting the mappings of the shock front with that of its tail. The reduced pressure P(ξ), density R(ξ) and velocity U1(ξ) are found in closed, quite accurate, form. Comparison with numerically obtained results, for γ= {5}/{3} and γ= {7}/{5}, is shown.

Combined LAURA-UPS hypersonic solution procedure

NASA Technical Reports Server (NTRS)

Wood, William A.; Thompson, Richard A.

1993-01-01

A combined solution procedure for hypersonic flowfields around blunted slender bodies was implemented using a thin-layer Navier-Stokes code (LAURA) in the nose region and a parabolized Navier-Stokes code (UPS) on the after body region. Perfect gas, equilibrium air, and non-equilibrium air solutions to sharp cones and a sharp wedge were obtained using UPS alone as a preliminary step. Surface heating rates are presented for two slender bodies with blunted noses, having used LAURA to provide a starting solution to UPS downstream of the sonic line. These are an 8 deg sphere-cone in Mach 5, perfect gas, laminar flow at 0 and 4 deg angles of attack and the Reentry F body at Mach 20, 80,000 ft equilibrium gas conditions for 0 and 0.14 deg angles of attack. The results indicate that this procedure is a timely and accurate method for obtaining aerothermodynamic predictions on slender hypersonic vehicles.

Discrete ordinates solutions of nongray radiative transfer with diffusely reflecting walls

NASA Technical Reports Server (NTRS)

Menart, J. A.; Lee, Haeok S.; Kim, Tae-Kuk

1993-01-01

Nongray gas radiation in a plane parallel slab bounded by gray, diffusely reflecting walls is studied using the discrete ordinates method. The spectral equation of transfer is averaged over a narrow wavenumber interval preserving the spectral correlation effect. The governing equations are derived by considering the history of multiple reflections between two reflecting wails. A closure approximation is applied so that only a finite number of reflections have to be explicitly included. The closure solutions express the physics of the problem to a very high degree and show relatively little error. Numerical solutions are obtained by applying a statistical narrow-band model for gas properties and a discrete ordinates code. The net radiative wail heat fluxes and the radiative source distributions are obtained for different temperature profiles. A zeroth-degree formulation, where no wall reflection is handled explicitly, is sufficient to predict the radiative transfer accurately for most cases considered, when compared with increasingly accurate solutions based on explicitly tracing a larger number of wail reflections without any closure approximation applied.

Engineering the Charge Transport of Ag Nanocrystals for Highly Accurate, Wearable Temperature Sensors through All-Solution Processes.

PubMed

Joh, Hyungmok; Lee, Seung-Wook; Seong, Mingi; Lee, Woo Seok; Oh, Soong Ju

2017-06-01

All-nanocrystal (NC)-based and all-solution-processed wearable resistance temperature detectors (RTDs) are introduced. The charge transport mechanisms of Ag NC thin films are engineered through various ligand treatments to design high performance RTDs. Highly conductive Ag NC thin films exhibiting metallic transport behavior with high positive temperature coefficients of resistance (TCRs) are achieved through tetrabutylammonium bromide treatment. Ag NC thin films showing hopping transport with high negative TCRs are created through organic ligand treatment. All-solution-based, one-step photolithography techniques that integrate two distinct opposite-sign TCR Ag NC thin films into an ultrathin single device are developed to decouple the mechanical effects such as human motion. The unconventional materials design and strategy enables highly accurate, sensitive, wearable and motion-free RTDs, demonstrated by experiments on moving or curved objects such as human skin, and simulation results based on charge transport analysis. This strategy provides a low cost and simple method to design wearable multifunctional sensors with high sensitivity which could be utilized in various fields such as biointegrated sensors or electronic skin. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Two new frameworks of potassium saccharate obtained from acidic and alkaline solution

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

Lv, Yao-Kang; Feng, Yun-Long, E-mail: sky37@zjnu.edu.c; Liu, Ji-Wei

2011-05-15

Two chiral K(I) complexes based on D-saccharic acid (H{sub 2}sac), [K(Hsac)]{sub n} (1) and [K{sub 2}(sac)]{sub n} (2) were obtained from acidic and alkaline solution. The 3D framework of 1 includes K(I) polyhedral rods and typical pairwise coaxial right- and left-handed helical chains, and displays binodal 6-connected pcu topology. 2 contains 2D polyhedral sheets consisting of left-handed helical chains, and generates 3D network with an unprecedented (7,11)-connected net. Cyclic voltammetry tests and charge-discharge tests indicate that the addition of complex 2 to the electrolyte could improve the electrochemical properties of the nickel hydroxide electrode. -- Graphical abstract: Two K(I) complexesmore » based on D-saccharic acid (H{sub 2}sac), [K(Hsac)]{sub n} (1) and [K{sub 2}(sac)]{sub n} (2) were obtained and characterized. Electrochemical studies indicate the potential use of 2 in Ni-MH battery. Display Omitted highlights: > Two novel chiral K(I) frameworks based on D-saccharic acid were obtained. > The structure of 1 includes K(I) polyhedral rods and typical helical chains. > 2 contains 2D polyhedral sheets and generates an unprecedented (7,11)-connected net. > Addition of 2 to electrolyte could improve the nickel hydroxide electrode's property.« less

Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization.

PubMed

Celeste, Ricardo; Maringolo, Milena P; Comar, Moacyr; Viana, Rommel B; Guimarães, Amanda R; Haiduke, Roberto L A; da Silva, Albérico B F

2015-10-01

Accurate Gaussian basis sets for atoms from H to Ba were obtained by means of the generator coordinate Hartree-Fock (GCHF) method based on a polynomial expansion to discretize the Griffin-Wheeler-Hartree-Fock equations (GWHF). The discretization of the GWHF equations in this procedure is based on a mesh of points not equally distributed in contrast with the original GCHF method. The results of atomic Hartree-Fock energies demonstrate the capability of these polynomial expansions in designing compact and accurate basis sets to be used in molecular calculations and the maximum error found when compared to numerical values is only 0.788 mHartree for indium. Some test calculations with the B3LYP exchange-correlation functional for N2, F2, CO, NO, HF, and HCN show that total energies within 1.0 to 2.4 mHartree compared to the cc-pV5Z basis sets are attained with our contracted bases with a much smaller number of polarization functions (2p1d and 2d1f for hydrogen and heavier atoms, respectively). Other molecular calculations performed here are also in very good accordance with experimental and cc-pV5Z results. The most important point to be mentioned here is that our generator coordinate basis sets required only a tiny fraction of the computational time when compared to B3LYP/cc-pV5Z calculations.

An accurate and efficient acoustic eigensolver based on a fast multipole BEM and a contour integral method

NASA Astrophysics Data System (ADS)

Zheng, Chang-Jun; Gao, Hai-Feng; Du, Lei; Chen, Hai-Bo; Zhang, Chuanzeng

2016-01-01

An accurate numerical solver is developed in this paper for eigenproblems governed by the Helmholtz equation and formulated through the boundary element method. A contour integral method is used to convert the nonlinear eigenproblem into an ordinary eigenproblem, so that eigenvalues can be extracted accurately by solving a set of standard boundary element systems of equations. In order to accelerate the solution procedure, the parameters affecting the accuracy and efficiency of the method are studied and two contour paths are compared. Moreover, a wideband fast multipole method is implemented with a block IDR (s) solver to reduce the overall solution cost of the boundary element systems of equations with multiple right-hand sides. The Burton-Miller formulation is employed to identify the fictitious eigenfrequencies of the interior acoustic problems with multiply connected domains. The actual effect of the Burton-Miller formulation on tackling the fictitious eigenfrequency problem is investigated and the optimal choice of the coupling parameter as α = i / k is confirmed through exterior sphere examples. Furthermore, the numerical eigenvalues obtained by the developed method are compared with the results obtained by the finite element method to show the accuracy and efficiency of the developed method.

Combining energy and Laplacian regularization to accurately retrieve the depth of brain activity of diffuse optical tomographic data

NASA Astrophysics Data System (ADS)

Chiarelli, Antonio M.; Maclin, Edward L.; Low, Kathy A.; Mathewson, Kyle E.; Fabiani, Monica; Gratton, Gabriele

2016-03-01

Diffuse optical tomography (DOT) provides data about brain function using surface recordings. Despite recent advancements, an unbiased method for estimating the depth of absorption changes and for providing an accurate three-dimensional (3-D) reconstruction remains elusive. DOT involves solving an ill-posed inverse problem, requiring additional criteria for finding unique solutions. The most commonly used criterion is energy minimization (energy constraint). However, as measurements are taken from only one side of the medium (the scalp) and sensitivity is greater at shallow depths, the energy constraint leads to solutions that tend to be small and superficial. To correct for this bias, we combine the energy constraint with another criterion, minimization of spatial derivatives (Laplacian constraint, also used in low resolution electromagnetic tomography, LORETA). Used in isolation, the Laplacian constraint leads to solutions that tend to be large and deep. Using simulated, phantom, and actual brain activation data, we show that combining these two criteria results in accurate (error <2 mm) absorption depth estimates, while maintaining a two-point spatial resolution of <24 mm up to a depth of 30 mm. This indicates that accurate 3-D reconstruction of brain activity up to 30 mm from the scalp can be obtained with DOT.

A solution-adaptive hybrid-grid method for the unsteady analysis of turbomachinery

NASA Technical Reports Server (NTRS)

Mathur, Sanjay R.; Madavan, Nateri K.; Rajagopalan, R. G.

1993-01-01

A solution-adaptive method for the time-accurate analysis of two-dimensional flows in turbomachinery is described. The method employs a hybrid structured-unstructured zonal grid topology in conjunction with appropriate modeling equations and solution techniques in each zone. The viscous flow region in the immediate vicinity of the airfoils is resolved on structured O-type grids while the rest of the domain is discretized using an unstructured mesh of triangular cells. Implicit, third-order accurate, upwind solutions of the Navier-Stokes equations are obtained in the inner regions. In the outer regions, the Euler equations are solved using an explicit upwind scheme that incorporates a second-order reconstruction procedure. An efficient and robust grid adaptation strategy, including both grid refinement and coarsening capabilities, is developed for the unstructured grid regions. Grid adaptation is also employed to facilitate information transfer at the interfaces between unstructured grids in relative motion. Results for grid adaptation to various features pertinent to turbomachinery flows are presented. Good comparisons between the present results and experimental measurements and earlier structured-grid results are obtained.

Second-order accurate nonoscillatory schemes for scalar conservation laws

NASA Technical Reports Server (NTRS)

Huynh, Hung T.

1989-01-01

Explicit finite difference schemes for the computation of weak solutions of nonlinear scalar conservation laws is presented and analyzed. These schemes are uniformly second-order accurate and nonoscillatory in the sense that the number of extrema of the discrete solution is not increasing in time.

Spatial adaption procedures on unstructured meshes for accurate unsteady aerodynamic flow computation

NASA Technical Reports Server (NTRS)

Rausch, Russ D.; Batina, John T.; Yang, Henry T. Y.

1991-01-01

Spatial adaption procedures for the accurate and efficient solution of steady and unsteady inviscid flow problems are described. The adaption procedures were developed and implemented within a two-dimensional unstructured-grid upwind-type Euler code. These procedures involve mesh enrichment and mesh coarsening to either add points in a high gradient region or the flow or remove points where they are not needed, respectively, to produce solutions of high spatial accuracy at minimal computational costs. A detailed description is given of the enrichment and coarsening procedures and comparisons with alternative results and experimental data are presented to provide an assessment of the accuracy and efficiency of the capability. Steady and unsteady transonic results, obtained using spatial adaption for the NACA 0012 airfoil, are shown to be of high spatial accuracy, primarily in that the shock waves are very sharply captured. The results were obtained with a computational savings of a factor of approximately fifty-three for a steady case and as much as twenty-five for the unsteady cases.

Spatial adaption procedures on unstructured meshes for accurate unsteady aerodynamic flow computation

NASA Technical Reports Server (NTRS)

Rausch, Russ D.; Yang, Henry T. Y.; Batina, John T.

1991-01-01

Spatial adaption procedures for the accurate and efficient solution of steady and unsteady inviscid flow problems are described. The adaption procedures were developed and implemented within a two-dimensional unstructured-grid upwind-type Euler code. These procedures involve mesh enrichment and mesh coarsening to either add points in high gradient regions of the flow or remove points where they are not needed, respectively, to produce solutions of high spatial accuracy at minimal computational cost. The paper gives a detailed description of the enrichment and coarsening procedures and presents comparisons with alternative results and experimental data to provide an assessment of the accuracy and efficiency of the capability. Steady and unsteady transonic results, obtained using spatial adaption for the NACA 0012 airfoil, are shown to be of high spatial accuracy, primarily in that the shock waves are very sharply captured. The results were obtained with a computational savings of a factor of approximately fifty-three for a steady case and as much as twenty-five for the unsteady cases.

State space truncation with quantified errors for accurate solutions to discrete Chemical Master Equation

PubMed Central

Cao, Youfang; Terebus, Anna; Liang, Jie

2016-01-01

truncation and error analysis methods developed here can be used to ensure accurate direct solutions to the dCME for a large number of stochastic networks. PMID:27105653

State Space Truncation with Quantified Errors for Accurate Solutions to Discrete Chemical Master Equation

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

Cao, Youfang; Terebus, Anna; Liang, Jie

state space truncation and error analysis methods developed here can be used to ensure accurate direct solutions to the dCME for a large number of stochastic networks.« less

State Space Truncation with Quantified Errors for Accurate Solutions to Discrete Chemical Master Equation

DOE PAGES

Cao, Youfang; Terebus, Anna; Liang, Jie

2016-04-22

state space truncation and error analysis methods developed here can be used to ensure accurate direct solutions to the dCME for a large number of stochastic networks.« less

Finite element solution of optimal control problems with state-control inequality constraints

NASA Technical Reports Server (NTRS)

Bless, Robert R.; Hodges, Dewey H.

1992-01-01

It is demonstrated that the weak Hamiltonian finite-element formulation is amenable to the solution of optimal control problems with inequality constraints which are functions of both state and control variables. Difficult problems can be treated on account of the ease with which algebraic equations can be generated before having to specify the problem. These equations yield very accurate solutions. Owing to the sparse structure of the resulting Jacobian, computer solutions can be obtained quickly when the sparsity is exploited.

Accurate Mars Express orbits to improve the determination of the mass and ephemeris of the Martian moons

NASA Astrophysics Data System (ADS)

Rosenblatt, P.; Lainey, V.; Le Maistre, S.; Marty, J. C.; Dehant, V.; Pätzold, M.; Van Hoolst, T.; Häusler, B.

2008-05-01

The determination of the ephemeris of the Martian moons has benefited from observations of their plane-of-sky positions derived from images taken by cameras onboard spacecraft orbiting Mars. Images obtained by the Super Resolution Camera (SRC) onboard Mars Express (MEX) have been used to derive moon positions relative to Mars on the basis of a fit of a complete dynamical model of their motion around Mars. Since, these positions are computed from the relative position of the spacecraft when the images are taken, those positions need to be known as accurately as possible. An accurate MEX orbit is obtained by fitting two years of tracking data of the Mars Express Radio Science (MaRS) experiment onboard MEX. The average accuracy of the orbits has been estimated to be around 20-25 m. From these orbits, we have re-derived the positions of Phobos and Deimos at the epoch of the SRC observations and compared them with the positions derived by using the MEX orbits provided by the ESOC navigation team. After fit of the orbital model of Phobos and Deimos, the gain in precision in the Phobos position is roughly 30 m, corresponding to the estimated gain of accuracy of the MEX orbits. A new solution of the GM of the Martian moons has also been obtained from the accurate MEX orbits, which is consistent with previous solutions and, for Phobos, is more precise than the solution from the Mars Global Surveyor (MGS) and Mars Odyssey (ODY) tracking data. It will be further improved with data from MEX-Phobos closer encounters (at a distance less than 300 km). This study also demonstrates the advantage of combining observations of the moon positions from a spacecraft and from the Earth to assess the real accuracy of the spacecraft orbit. In turn, the natural satellite ephemerides can be improved and participate to a better knowledge of the origin and evolution of the Martian moons.

A numerical method for solving systems of linear ordinary differential equations with rapidly oscillating solutions

NASA Technical Reports Server (NTRS)

Bernstein, Ira B.; Brookshaw, Leigh; Fox, Peter A.

1992-01-01

The present numerical method for accurate and efficient solution of systems of linear equations proceeds by numerically developing a set of basis solutions characterized by slowly varying dependent variables. The solutions thus obtained are shown to have a computational overhead largely independent of the small size of the scale length which characterizes the solutions; in many cases, the technique obviates series solutions near singular points, and its known sources of error can be easily controlled without a substantial increase in computational time.

Accurate evaluation for the biofilm-activated sludge reactor using graphical techniques

NASA Astrophysics Data System (ADS)

Fouad, Moharram; Bhargava, Renu

2018-05-01

A complete graphical solution is obtained for the completely mixed biofilm-activated sludge reactor (hybrid reactor). The solution consists of a series of curves deduced from the principal equations of the hybrid system after converting them in dimensionless form. The curves estimate the basic parameters of the hybrid system such as suspended biomass concentration, sludge residence time, wasted mass of sludge, and food to biomass ratio. All of these parameters can be expressed as functions of hydraulic retention time, influent substrate concentration, substrate concentration in the bulk, stagnant liquid layer thickness, and the minimum substrate concentration which can maintain the biofilm growth in addition to the basic kinetics of the activated sludge process in which all these variables are expressed in a dimensionless form. Compared to other solutions of such system these curves are simple, easy to use, and provide an accurate tool for analyzing such system based on fundamental principles. Further, these curves may be used as a quick tool to get the effect of variables change on the other parameters and the whole system.

NNLOPS accurate associated HW production

NASA Astrophysics Data System (ADS)

Astill, William; Bizon, Wojciech; Re, Emanuele; Zanderighi, Giulia

2016-06-01

We present a next-to-next-to-leading order accurate description of associated HW production consistently matched to a parton shower. The method is based on reweighting events obtained with the HW plus one jet NLO accurate calculation implemented in POWHEG, extended with the MiNLO procedure, to reproduce NNLO accurate Born distributions. Since the Born kinematics is more complex than the cases treated before, we use a parametrization of the Collins-Soper angles to reduce the number of variables required for the reweighting. We present phenomenological results at 13 TeV, with cuts suggested by the Higgs Cross section Working Group.

Linear topology in amorphous metal oxide electrochromic networks obtained via low-temperature solution processing

NASA Astrophysics Data System (ADS)

Llordés, Anna; Wang, Yang; Fernandez-Martinez, Alejandro; Xiao, Penghao; Lee, Tom; Poulain, Agnieszka; Zandi, Omid; Saez Cabezas, Camila A.; Henkelman, Graeme; Milliron, Delia J.

2016-12-01

Amorphous transition metal oxides are recognized as leading candidates for electrochromic window coatings that can dynamically modulate solar irradiation and improve building energy efficiency. However, their thin films are normally prepared by energy-intensive sputtering techniques or high-temperature solution methods, which increase manufacturing cost and complexity. Here, we report on a room-temperature solution process to fabricate electrochromic films of niobium oxide glass (NbOx) and `nanocrystal-in-glass’ composites (that is, tin-doped indium oxide (ITO) nanocrystals embedded in NbOx glass) via acid-catalysed condensation of polyniobate clusters. A combination of X-ray scattering and spectroscopic characterization with complementary simulations reveals that this strategy leads to a unique one-dimensional chain-like NbOx structure, which significantly enhances the electrochromic performance, compared to a typical three-dimensional NbOx network obtained from conventional high-temperature thermal processing. In addition, we show how self-assembled ITO-in-NbOx composite films can be successfully integrated into high-performance flexible electrochromic devices.

Benchmark solutions for the galactic ion transport equations: Energy and spatially dependent problems

NASA Technical Reports Server (NTRS)

Ganapol, Barry D.; Townsend, Lawrence W.; Wilson, John W.

1989-01-01

Nontrivial benchmark solutions are developed for the galactic ion transport (GIT) equations in the straight-ahead approximation. These equations are used to predict potential radiation hazards in the upper atmosphere and in space. Two levels of difficulty are considered: (1) energy independent, and (2) spatially independent. The analysis emphasizes analytical methods never before applied to the GIT equations. Most of the representations derived have been numerically implemented and compared to more approximate calculations. Accurate ion fluxes are obtained (3 to 5 digits) for nontrivial sources. For monoenergetic beams, both accurate doses and fluxes are found. The benchmarks presented are useful in assessing the accuracy of transport algorithms designed to accommodate more complex radiation protection problems. In addition, these solutions can provide fast and accurate assessments of relatively simple shield configurations.

Numerical analysis of the asymptotic two-point boundary value solution for N-body trajectories.

NASA Technical Reports Server (NTRS)

Lancaster, J. E.; Allemann, R. A.

1972-01-01

Previously published asymptotic solutions for lunar and interplanetary trajectories have been modified and combined to formulate a general analytical boundary value solution applicable to a broad class of trajectory problems. In addition, the earlier first-order solutions have been extended to second-order to determine if improved accuracy is possible. Comparisons between the asymptotic solution and numerical integration for several lunar and interplanetary trajectories show that the asymptotic solution is generally quite accurate. Also, since no iterations are required, a solution to the boundary value problem is obtained in a fraction of the time required for numerically integrated solutions.

Accurate modeling and inversion of electrical resistivity data in the presence of metallic infrastructure with known location and dimension

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

Johnson, Timothy C.; Wellman, Dawn M.

2015-06-26

Electrical resistivity tomography (ERT) has been widely used in environmental applications to study processes associated with subsurface contaminants and contaminant remediation. Anthropogenic alterations in subsurface electrical conductivity associated with contamination often originate from highly industrialized areas with significant amounts of buried metallic infrastructure. The deleterious influence of such infrastructure on imaging results generally limits the utility of ERT where it might otherwise prove useful for subsurface investigation and monitoring. In this manuscript we present a method of accurately modeling the effects of buried conductive infrastructure within the forward modeling algorithm, thereby removing them from the inversion results. The method ismore » implemented in parallel using immersed interface boundary conditions, whereby the global solution is reconstructed from a series of well-conditioned partial solutions. Forward modeling accuracy is demonstrated by comparison with analytic solutions. Synthetic imaging examples are used to investigate imaging capabilities within a subsurface containing electrically conductive buried tanks, transfer piping, and well casing, using both well casings and vertical electrode arrays as current sources and potential measurement electrodes. Results show that, although accurate infrastructure modeling removes the dominating influence of buried metallic features, the presence of metallic infrastructure degrades imaging resolution compared to standard ERT imaging. However, accurate imaging results may be obtained if electrodes are appropriately located.« less

Solution of the surface Euler equations for accurate three-dimensional boundary-layer analysis of aerodynamic configurations

NASA Technical Reports Server (NTRS)

Iyer, V.; Harris, J. E.

1987-01-01

The three-dimensional boundary-layer equations in the limit as the normal coordinate tends to infinity are called the surface Euler equations. The present paper describes an accurate method for generating edge conditions for three-dimensional boundary-layer codes using these equations. The inviscid pressure distribution is first interpolated to the boundary-layer grid. The surface Euler equations are then solved with this pressure field and a prescribed set of initial and boundary conditions to yield the velocities along the two surface coordinate directions. Results for typical wing and fuselage geometries are presented. The smoothness and accuracy of the edge conditions obtained are found to be superior to the conventional interpolation procedures.

de Sitter and power-law solutions in some models of modified gravity

NASA Astrophysics Data System (ADS)

Zhong, Yi; Elizalde, Emilio

2016-11-01

Inspired by some recent works of Lovelock Brans-Dicke (BD) gravity and mimetic gravity, cosmology solutions in extensions of these two modified gravities are investigated. A nonlocal term is added to the Lovelock BD action and Gauss-Bonnet (GB) terms to the mimetic action, correspondingly. de Sitter and power scale factor solutions are then obtained in both theories. They can provide natural new approaches to a more accurate description of the unverse evolution.

How to obtain accurate resist simulations in very low-k1 era?

NASA Astrophysics Data System (ADS)

Chiou, Tsann-Bim; Park, Chan-Ha; Choi, Jae-Seung; Min, Young-Hong; Hansen, Steve; Tseng, Shih-En; Chen, Alek C.; Yim, Donggyu

2006-03-01

A procedure for calibrating a resist model iteratively adjusts appropriate parameters until the simulations of the model match the experimental data. The tunable parameters may include the shape of the illuminator, the geometry and transmittance/phase of the mask, light source and scanner-related parameters that affect imaging quality, resist process control and most importantly the physical/chemical factors in the resist model. The resist model can be accurately calibrated by measuring critical dimensions (CD) of a focus-exposure matrix (FEM) and the technique has been demonstrated to be very successful in predicting lithographic performance. However, resist model calibration is more challenging in the low k1 (<0.3) regime because numerous uncertainties, such as mask and resist CD metrology errors, are becoming too large to be ignored. This study demonstrates a resist model calibration procedure for a 0.29 k1 process using a 6% halftone mask containing 2D brickwall patterns. The influence of different scanning electron microscopes (SEM) and their wafer metrology signal analysis algorithms on the accuracy of the resist model is evaluated. As an example of the metrology issue of the resist pattern, the treatment of a sidewall angle is demonstrated for the resist line ends where the contrast is relatively low. Additionally, the mask optical proximity correction (OPC) and corner rounding are considered in the calibration procedure that is based on captured SEM images. Accordingly, the average root-mean-square (RMS) error, which is the difference between simulated and experimental CDs, can be improved by considering the metrological issues. Moreover, a weighting method and a measured CD tolerance are proposed to handle the different CD variations of the various edge points of the wafer resist pattern. After the weighting method is implemented and the CD selection criteria applied, the RMS error can be further suppressed. Therefore, the resist CD and process window can

Numerical Solution of the Electron Transport Equation in the Upper Atmosphere

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

Woods, Mark Christopher; Holmes, Mark; Sailor, William C

A new approach for solving the electron transport equation in the upper atmosphere is derived. The problem is a very stiff boundary value problem, and to obtain an accurate numerical solution, matrix factorizations are used to decouple the fast and slow modes. A stable finite difference method is applied to each mode. This solver is applied to a simplifieed problem for which an exact solution exists using various versions of the boundary conditions that might arise in a natural auroral display. The numerical and exact solutions are found to agree with each other to at least two significant digits.

High order accurate solutions of viscous problems

NASA Technical Reports Server (NTRS)

Hayder, M. Ehtesham; Turkel, Eli

1993-01-01

We consider a fourth order extension to MacCormack's scheme. The original extension was fourth order only for the inviscid terms but was second order for the viscous terms. We show how to modify the viscous terms so that the scheme is uniformly fourth order in the spatial derivatives. Applications are given to some boundary layer flows. In addition, for applications to shear flows the effect of the outflow boundary conditions are very important. We compare the accuracy of several of these different boundary conditions for both boundary layer and shear flows. Stretching at the outflow usually increases the oscillations in the numerical solution but the addition of a filtered sponge layer (with or without stretching) reduces such oscillations. The oscillations are generated by insufficient resolution of the shear layer. When the shear layer is sufficiently resolved then oscillations are not generated and there is less of a need for a nonreflecting boundary condition.

A hybrid solution using computational prediction and measured data to accurately determine process corrections with reduced overlay sampling

NASA Astrophysics Data System (ADS)

Noyes, Ben F.; Mokaberi, Babak; Mandoy, Ram; Pate, Alex; Huijgen, Ralph; McBurney, Mike; Chen, Owen

2017-03-01

Reducing overlay error via an accurate APC feedback system is one of the main challenges in high volume production of the current and future nodes in the semiconductor industry. The overlay feedback system directly affects the number of dies meeting overlay specification and the number of layers requiring dedicated exposure tools through the fabrication flow. Increasing the former number and reducing the latter number is beneficial for the overall efficiency and yield of the fabrication process. An overlay feedback system requires accurate determination of the overlay error, or fingerprint, on exposed wafers in order to determine corrections to be automatically and dynamically applied to the exposure of future wafers. Since current and future nodes require correction per exposure (CPE), the resolution of the overlay fingerprint must be high enough to accommodate CPE in the overlay feedback system, or overlay control module (OCM). Determining a high resolution fingerprint from measured data requires extremely dense overlay sampling that takes a significant amount of measurement time. For static corrections this is acceptable, but in an automated dynamic correction system this method creates extreme bottlenecks for the throughput of said system as new lots have to wait until the previous lot is measured. One solution is using a less dense overlay sampling scheme and employing computationally up-sampled data to a dense fingerprint. That method uses a global fingerprint model over the entire wafer; measured localized overlay errors are therefore not always represented in its up-sampled output. This paper will discuss a hybrid system shown in Fig. 1 that combines a computationally up-sampled fingerprint with the measured data to more accurately capture the actual fingerprint, including local overlay errors. Such a hybrid system is shown to result in reduced modelled residuals while determining the fingerprint, and better on-product overlay performance.

Time-dependent solution for axisymmetric flow over a blunt body with ideal gas, CF4, or equilibrium air chemistry

NASA Technical Reports Server (NTRS)

Hamilton, H. H., II; Spall, J. R.

1986-01-01

A time-asymptotic method has been used to obtain steady-flow solutions for axisymmetric inviscid flow over several blunt bodies including spheres, paraboloids, ellipsoids, and spherically blunted cones. Comparisons with experimental data and results of other computational methods have demonstrated that accurate solutions can be obtained using this approach. The method should prove useful as an analysis tool for comparing with experimental data and for making engineering calculations for blunt reentry vehicles.

Time-dependent solution for axisymmetric flow over a blunt body with ideal gas, CF4, or equilibrium air chemistry

NASA Astrophysics Data System (ADS)

Hamilton, H. H., II; Spall, J. R.

1986-07-01

A time-asymptotic method has been used to obtain steady-flow solutions for axisymmetric inviscid flow over several blunt bodies including spheres, paraboloids, ellipsoids, and spherically blunted cones. Comparisons with experimental data and results of other computational methods have demonstrated that accurate solutions can be obtained using this approach. The method should prove useful as an analysis tool for comparing with experimental data and for making engineering calculations for blunt reentry vehicles.

An accurate coarse-grained model for chitosan polysaccharides in aqueous solution.

PubMed

Tsereteli, Levan; Grafmüller, Andrea

2017-01-01

Computational models can provide detailed information about molecular conformations and interactions in solution, which is currently inaccessible by other means in many cases. Here we describe an efficient and precise coarse-grained model for long polysaccharides in aqueous solution at different physico-chemical conditions such as pH and ionic strength. The Model is carefully constructed based on all-atom simulations of small saccharides and metadynamics sampling of the dihedral angles in the glycosidic links, which represent the most flexible degrees of freedom of the polysaccharides. The model is validated against experimental data for Chitosan molecules in solution with various degree of deacetylation, and is shown to closely reproduce the available experimental data. For long polymers, subtle differences of the free energy maps of the glycosidic links are found to significantly affect the measurable polymer properties. Therefore, for titratable monomers the free energy maps of the corresponding links are updated according to the current charge of the monomers. We then characterize the microscopic and mesoscopic structural properties of large chitosan polysaccharides in solution for a wide range of solvent pH and ionic strength, and investigate the effect of polymer length and degree and pattern of deacetylation on the polymer properties.

An accurate coarse-grained model for chitosan polysaccharides in aqueous solution

PubMed Central

Tsereteli, Levan

2017-01-01

Computational models can provide detailed information about molecular conformations and interactions in solution, which is currently inaccessible by other means in many cases. Here we describe an efficient and precise coarse-grained model for long polysaccharides in aqueous solution at different physico-chemical conditions such as pH and ionic strength. The Model is carefully constructed based on all-atom simulations of small saccharides and metadynamics sampling of the dihedral angles in the glycosidic links, which represent the most flexible degrees of freedom of the polysaccharides. The model is validated against experimental data for Chitosan molecules in solution with various degree of deacetylation, and is shown to closely reproduce the available experimental data. For long polymers, subtle differences of the free energy maps of the glycosidic links are found to significantly affect the measurable polymer properties. Therefore, for titratable monomers the free energy maps of the corresponding links are updated according to the current charge of the monomers. We then characterize the microscopic and mesoscopic structural properties of large chitosan polysaccharides in solution for a wide range of solvent pH and ionic strength, and investigate the effect of polymer length and degree and pattern of deacetylation on the polymer properties. PMID:28732036

Nonexposure Accurate Location K-Anonymity Algorithm in LBS

PubMed Central

2014-01-01

This paper tackles location privacy protection in current location-based services (LBS) where mobile users have to report their exact location information to an LBS provider in order to obtain their desired services. Location cloaking has been proposed and well studied to protect user privacy. It blurs the user's accurate coordinate and replaces it with a well-shaped cloaked region. However, to obtain such an anonymous spatial region (ASR), nearly all existent cloaking algorithms require knowing the accurate locations of all users. Therefore, location cloaking without exposing the user's accurate location to any party is urgently needed. In this paper, we present such two nonexposure accurate location cloaking algorithms. They are designed for K-anonymity, and cloaking is performed based on the identifications (IDs) of the grid areas which were reported by all the users, instead of directly on their accurate coordinates. Experimental results show that our algorithms are more secure than the existent cloaking algorithms, need not have all the users reporting their locations all the time, and can generate smaller ASR. PMID:24605060

Generator for gallium-68 and compositions obtained therefrom

DOEpatents

Neirinckx, Rudi D.; Davis, Michael A.

1981-01-01

A generator for obtaining radioactive gallium-68 from germanium-68 bound in a resin containing unsubstituted phenolic hydroxyl groups. The germanium-68 is loaded into the resin from an aqueous solution of the germanium-68. A physiologically acceptable solution of gallium-68 having an activity of 0.1 to 50 millicuries per milliliter of gallium-68 solution is obtained. The solution is obtained from the bound germanium-68 which forms gallium-68 in situ by eluting the column with a hydrochloric acid solution to form an acidic solution of gallium-68. The acidic solution of gallium-68 can be neutralized.

Numerical solution of quadratic matrix equations for free vibration analysis of structures

NASA Technical Reports Server (NTRS)

Gupta, K. K.

1975-01-01

This paper is concerned with the efficient and accurate solution of the eigenvalue problem represented by quadratic matrix equations. Such matrix forms are obtained in connection with the free vibration analysis of structures, discretized by finite 'dynamic' elements, resulting in frequency-dependent stiffness and inertia matrices. The paper presents a new numerical solution procedure of the quadratic matrix equations, based on a combined Sturm sequence and inverse iteration technique enabling economical and accurate determination of a few required eigenvalues and associated vectors. An alternative procedure based on a simultaneous iteration procedure is also described when only the first few modes are the usual requirement. The employment of finite dynamic elements in conjunction with the presently developed eigenvalue routines results in a most significant economy in the dynamic analysis of structures.

HDPE/HA composites obtained in solution: Effect of the gamma radiation

NASA Astrophysics Data System (ADS)

Carmen, Albano; Arquímedes, Karam; Rosestela, Perera; Gema, González; Nohemy, Domínguez; Jeanette, González; Yanixia, Sánchez

2006-06-01

Radiation is employed to sterilize composite materials used in the biomedical field. Due to the changes induced by radiation onto polymeric materials, it is important to study variations in their melt flow index (MFI), as well as in their mechanical and thermal properties. In this work, those previous parameters were determined in composites obtained via solution of a high-density polyethylene (HDPE) in decalin, with different amounts of hydroxyapatite (HA), varying from 10 to 30 parts per hundred, after being exposed to gamma radiation at absorbed doses between 25 and 100 kGy. After the irradiation, the MFI of HDPE dissolved in decalin and precipitated afterwards and without filler increased from 6 to 24 g/10 min at the highest absorbed doses. This behavior was also observed in composites with 10 pph of HA, being the increase less pronounced, specifically in the range between 50 and 100 kGy. Composites with 20 and 30 pph of HA showed a maximum MFI value at 50 kGy, which decreased at higher doses. This implies that the filler begin to exert an influence because it does not melt at the test temperature and consequently, it does not flow. It was observed that Young's modulus increased with HA addition due to rigidity of the ceramic filler. Radiation did not significantly affect this tensile property. On the other hand, the tensile strength did not show significant variations at the different doses but the filler content did affect this property improving it. Finally, elongation at break showed a drastic decrease with filler addition. When the thermal behavior was studied it was noticed that crystallization and melting temperatures remained unchanged. Instead, crystallinity degree slightly increased in the composites, and a little decrease was obtained when they were irradiated.

An accurate two-dimensional LBIC solution for bipolar transistors

NASA Astrophysics Data System (ADS)

Benarab, A.; Baudrand, H.; Lescure, M.; Boucher, J.

1988-05-01

A complete solution of the diffusion problem of carriers generated by a located light beam in the emitter and base region of a bipolar structure is presented. Green's function method and moment method are used to solve the 2-D diffusion equation in these regions. From the Green's functions solution of these equations, the light beam induced currents (LBIC) in the different junctions of the structure due to an extended generation represented by a rectangular light spot; are thus decided. The equations of these currents depend both on the parameters which characterise the structure, surface states, dimensions of the emitter and the base region, and the characteristics of the light spot, that is to say, the width and the wavelength. Curves illustrating the variation of the various LBIC in the base region junctions as a function of the impact point of the light beam ( x0) for different values of these parameters are discussed. In particular, the study of the base-emitter currents when the light beam is swept right across the sample illustrates clearly a good geometrical definition of the emitter region up to base end of the emitter-base space-charge areas and a "whirl" lateral diffusion beneath this region, (i.e. the diffusion of the generated carriers near the surface towards the horizontal base-emitter junction and those created beneath this junction towards the lateral (B-E) junctions).

Alternative formulations of the Laplace transform boundary element (LTBE) numerical method for the solution of diffusion-type equations

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

Moridis, G.

1992-03-01

The Laplace Transform Boundary Element (LTBE) method is a recently introduced numerical method, and has been used for the solution of diffusion-type PDEs. It completely eliminates the time dependency of the problem and the need for time discretization, yielding solutions numerical in space and semi-analytical in time. In LTBE solutions are obtained in the Laplace spare, and are then inverted numerically to yield the solution in time. The Stehfest and the DeHoog formulations of LTBE, based on two different inversion algorithms, are investigated. Both formulations produce comparable, extremely accurate solutions.

An approach for accurate simulation of liquid mixing in a T-shaped micromixer.

PubMed

Matsunaga, Takuya; Lee, Ho-Joon; Nishino, Koichi

2013-04-21

In this paper, we propose a new computational method for efficient evaluation of the fluid mixing behaviour in a T-shaped micromixer with a rectangular cross section at high Schmidt number under steady state conditions. Our approach enables a low-cost high-quality simulation based on tracking of fluid particles for convective fluid mixing and posterior solving of a model of the species equation for molecular diffusion. The examined parameter range is Re = 1.33 × 10(-2) to 240 at Sc = 3600. The proposed method is shown to simulate well the mixing quality even in the engulfment regime, where the ordinary grid-based simulation is not able to obtain accurate solutions with affordable mesh sizes due to the numerical diffusion at high Sc. The obtained results agree well with a backward random-walk Monte Carlo simulation, by which the accuracy of the proposed method is verified. For further investigation of the characteristics of the proposed method, the Sc dependency is examined in a wide range of Sc from 10 to 3600 at Re = 200. The study reveals that the model discrepancy error emerges more significantly in the concentration distribution at lower Sc, while the resulting mixing quality is accurate over the entire range.

Time-resolved forward-light-scattering monitoring of protein–lysozyme aggregation in precrystalline solutions

NASA Astrophysics Data System (ADS)

Wakamatsu, Takashi; Onoda, Takashi; Ogata, Makoto

2018-05-01

An in situ measurement method of monitoring protein aggregation in precrystalline solutions is presented. The method is based on a small-angle forward static light scattering (F-SLS) technique. This technique uses an accurate optical arrangement of a combination of a collimating lens and a CCD to obtain an F-SLS pattern from an aggregate-containing protein solution in one shot. The real-time observation of a crystallizing lysozyme captured the formation of fractal aggregates in the initial formation stage.

Geodetic results from ISAGEX data. [for obtaining center of mass coordinates for geodetic camera sites

NASA Technical Reports Server (NTRS)

Marsh, J. G.; Douglas, B. C.; Walls, D. M.

1974-01-01

Laser and camera data taken during the International Satellite Geodesy Experiment (ISAGEX) were used in dynamical solutions to obtain center-of-mass coordinates for the Astro-Soviet camera sites at Helwan, Egypt, and Oulan Bator, Mongolia, as well as the East European camera sites at Potsdam, German Democratic Republic, and Ondrejov, Czechoslovakia. The results are accurate to about 20m in each coordinate. The orbit of PEOLE (i=15) was also determined from ISAGEX data. Mean Kepler elements suitable for geodynamic investigations are presented.

Numerical solution of sixth-order boundary-value problems using Legendre wavelet collocation method

NASA Astrophysics Data System (ADS)

Sohaib, Muhammad; Haq, Sirajul; Mukhtar, Safyan; Khan, Imad

2018-03-01

An efficient method is proposed to approximate sixth order boundary value problems. The proposed method is based on Legendre wavelet in which Legendre polynomial is used. The mechanism of the method is to use collocation points that converts the differential equation into a system of algebraic equations. For validation two test problems are discussed. The results obtained from proposed method are quite accurate, also close to exact solution, and other different methods. The proposed method is computationally more effective and leads to more accurate results as compared to other methods from literature.

Effects of adaptive refinement on the inverse EEG solution

NASA Astrophysics Data System (ADS)

Weinstein, David M.; Johnson, Christopher R.; Schmidt, John A.

1995-10-01

One of the fundamental problems in electroencephalography can be characterized by an inverse problem. Given a subset of electrostatic potentials measured on the surface of the scalp and the geometry and conductivity properties within the head, calculate the current vectors and potential fields within the cerebrum. Mathematically the generalized EEG problem can be stated as solving Poisson's equation of electrical conduction for the primary current sources. The resulting problem is mathematically ill-posed i.e., the solution does not depend continuously on the data, such that small errors in the measurement of the voltages on the scalp can yield unbounded errors in the solution, and, for the general treatment of a solution of Poisson's equation, the solution is non-unique. However, if accurate solutions the general treatment of a solution of Poisson's equation, the solution is non-unique. However, if accurate solutions to such problems could be obtained, neurologists would gain noninvasive accesss to patient-specific cortical activity. Access to such data would ultimately increase the number of patients who could be effectively treated for pathological cortical conditions such as temporal lobe epilepsy. In this paper, we present the effects of spatial adaptive refinement on the inverse EEG problem and show that the use of adaptive methods allow for significantly better estimates of electric and potential fileds within the brain through an inverse procedure. To test these methods, we have constructed several finite element head models from magneteic resonance images of a patient. The finite element meshes ranged in size from 2724 nodes and 12,812 elements to 5224 nodes and 29,135 tetrahedral elements, depending on the level of discretization. We show that an adaptive meshing algorithm minimizes the error in the forward problem due to spatial discretization and thus increases the accuracy of the inverse solution.

Accurate approximation of in-ecliptic trajectories for E-sail with constant pitch angle

NASA Astrophysics Data System (ADS)

Huo, Mingying; Mengali, Giovanni; Quarta, Alessandro A.

2018-05-01

Propellantless continuous-thrust propulsion systems, such as electric solar wind sails, may be successfully used for new space missions, especially those requiring high-energy orbit transfers. When the mass-to-thrust ratio is sufficiently large, the spacecraft trajectory is characterized by long flight times with a number of revolutions around the Sun. The corresponding mission analysis, especially when addressed within an optimal context, requires a significant amount of simulation effort. Analytical trajectories are therefore useful aids in a preliminary phase of mission design, even though exact solution are very difficult to obtain. The aim of this paper is to present an accurate, analytical, approximation of the spacecraft trajectory generated by an electric solar wind sail with a constant pitch angle, using the latest mathematical model of the thrust vector. Assuming a heliocentric circular parking orbit and a two-dimensional scenario, the simulation results show that the proposed equations are able to accurately describe the actual spacecraft trajectory for a long time interval when the propulsive acceleration magnitude is sufficiently small.

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.

Some efficient methods for obtaining infinite series solutions of n-th order linear ordinary differential equations

NASA Technical Reports Server (NTRS)

Allen, G.

1972-01-01

The use of the theta-operator method and generalized hypergeometric functions in obtaining solutions to nth-order linear ordinary differential equations is explained. For completeness, the analysis of the differential equation to determine whether the point of expansion is an ordinary point or a regular singular point is included. The superiority of the two methods shown over the standard method is demonstrated by using all three of the methods to work out several examples. Also included is a compendium of formulae and properties of the theta operator and generalized hypergeometric functions which is complete enough to make the report self-contained.

Calcium sulphate in ammonium sulphate solution

USGS Publications Warehouse

Sullivan, E.C.

1905-01-01

Calcium sulphate, at 25?? C., is two-thirds as soluble in dilute (o.i mol per liter) and twice as soluble in concentrated (3 mois per liter) ammonium sulphate solution as in water. The specific electric conductivity of concentrated ammonium sulphate solutions is lessened by saturating with calcium sulphate. Assuming that dissociation of ammonium sulphate takes place into 2NH4?? and SO4" and of calcium sulphate into Ca and SO4" only, and that the conductivity is a measure of such dissociation, the solubility of calcium sulphate in dilute ammonium sulphate solutions is greater than required by the mass-law. The conductivity of the dilute mixtures may be accurately calculated by means of Arrhenius' principle of isohydric solutions. In the data obtained in these calculations, the concentration of non-dissociated calcium sulphate decreases with increasing ammonium sulphate. The work as a whole is additional evidence of the fact that we are not yet in possession of all the factors necessary for reconciling the mass-law to the behavior of electrolytes. The measurements above described were made in the chemical laboratory of the University of Michigan.

Stern potential and Debye length measurements in dilute ionic solutions with electrostatic force microscopy.

PubMed

Kumar, Bharat; Crittenden, Scott R

2013-11-01

We demonstrate the ability to measure Stern potential and Debye length in dilute ionic solution with atomic force microscopy. We develop an analytic expression for the second harmonic force component of the capacitive force in an ionic solution from the linearized Poisson-Boltzmann equation. This allows us to calibrate the AFM tip potential and, further, obtain the Stern potential of sample surfaces. In addition, the measured capacitive force is independent of van der Waals and double layer forces, thus providing a more accurate measure of Debye length.

Measurement of the refractive index of solutions based on digital holographic microscopy

NASA Astrophysics Data System (ADS)

Huang, Sujuan; Wang, Weiping; Zeng, Junzhang; Yan, Cheng; Lin, Yunyi; Wang, Tingyun

2018-01-01

A new approach for the refractive index (RI) measurement of solutions is proposed based on digital holographic microscopy. The experimental system consists of a modified Mach-Zehnder interferometer and related lab-developed analysis software. The high quality digital hologram of the tested solution is obtained by the real-time analysis software, which is firstly encapsulated into a capillary tube, and then the capillary tube is inserted in a matching fluid. An angular spectrum algorithm is adopted to extract the phase distribution from the hologram recorded by a CCD. Based on a capillary multi-layer calculation model, the RI of the tested solution is obtained at high accuracy. The results of transparent glycerol solution measured by the proposed method are more accurate than those measured by the Abbe refractometer. We also measure the RI of translucent magnetic fluid, which is not suitable to be measured by the Abbe refractometer. The relationship between the RI and the concentration of magnetic fluid is experimentally studied, and the results show that the RI is linearly related to the concentration of dilute magnetic fluid.

Mechanisms of neptunium redox reactions in nitric acid solutions

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

Chatterjee, Sayandev; Bryan, Samuel A.; Casella, Amanda J.

First transuranium element neptunium (Np) exhibits complicated behavior in acidic solutions because it can adopt wide range of oxidation states typically from +3 to +6 and coordinate large variety of ligands. In particular, accurate determination of Np redox potentials in nitric acid solutions is challenging due to overlapping chemical and electrochemical reactions leading to significant experimental uncertainties. Furthermore, over past decades spectrophotometry has been extensively applied to identify and characterize Np solution species in different oxidation states. However, relevant spectral database of Np in nitric acid solutions that can serve for the reference purposes has yet to be established duemore » to the experimental difficulty to isolate and stabilize Np species in pure oxidation states without compromising solution optical properties. This work demonstrates that combination of voltammetry and controlled-potential in situ thin-layer spectropotentiometry overcomes these challenges so that Np species in pure +3, +4, +5, or +6 oxidation states were electrochemically generated in the systematically varied 0.1 – 5 M nitric acid solutions, and corresponding vis-NIR spectral signatures were obtained. In situ optical monitoring of the interconversion between adjacent Np oxidation states resulted in elucidation of the mechanisms of the involved redox reactions, in-depth understanding of the relative stability of the Np oxidation states, and allowed benchmarking of the redox potentials of the NpO22+/NpO2+, NpO2+/Np4+ and Np4+/Np3+ couples. Notably, the NpO2+/Np4+ couple was distinguished from the proximal Np4+/Np3+ process overcoming previous concerns and challenges encountered in accurate determination of the respective potentials.« less

Time-Accurate, Unstructured-Mesh Navier-Stokes Computations with the Space-Time CESE Method

NASA Technical Reports Server (NTRS)

Chang, Chau-Lyan

2006-01-01

Application of the newly emerged space-time conservation element solution element (CESE) method to compressible Navier-Stokes equations is studied. In contrast to Euler equations solvers, several issues such as boundary conditions, numerical dissipation, and grid stiffness warrant systematic investigations and validations. Non-reflecting boundary conditions applied at the truncated boundary are also investigated from the stand point of acoustic wave propagation. Validations of the numerical solutions are performed by comparing with exact solutions for steady-state as well as time-accurate viscous flow problems. The test cases cover a broad speed regime for problems ranging from acoustic wave propagation to 3D hypersonic configurations. Model problems pertinent to hypersonic configurations demonstrate the effectiveness of the CESE method in treating flows with shocks, unsteady waves, and separations. Good agreement with exact solutions suggests that the space-time CESE method provides a viable alternative for time-accurate Navier-Stokes calculations of a broad range of problems.

A stopping criterion for the iterative solution of partial differential equations

NASA Astrophysics Data System (ADS)

Rao, Kaustubh; Malan, Paul; Perot, J. Blair

2018-01-01

A stopping criterion for iterative solution methods is presented that accurately estimates the solution error using low computational overhead. The proposed criterion uses information from prior solution changes to estimate the error. When the solution changes are noisy or stagnating it reverts to a less accurate but more robust, low-cost singular value estimate to approximate the error given the residual. This estimator can also be applied to iterative linear matrix solvers such as Krylov subspace or multigrid methods. Examples of the stopping criterion's ability to accurately estimate the non-linear and linear solution error are provided for a number of different test cases in incompressible fluid dynamics.

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

NASA Astrophysics Data System (ADS)

Greenwood, Jeremy R.; Calkins, David; Sullivan, Arron P.; Shelley, John C.

2010-06-01

Generating the appropriate protonation states of drug-like molecules in solution is important for success in both ligand- and structure-based virtual screening. Screening collections of millions of compounds requires a method for determining tautomers and their energies that is sufficiently rapid, accurate, and comprehensive. To maximise enrichment, the lowest energy tautomers must be determined from heterogeneous input, without over-enumerating unfavourable states. While computationally expensive, the density functional theory (DFT) method M06-2X/aug-cc-pVTZ(-f) [PB-SCRF] provides accurate energies for enumerated model tautomeric systems. The empirical Hammett-Taft methodology can very rapidly extrapolate substituent effects from model systems to drug-like molecules via the relationship between pKT and pKa. Combining the two complementary approaches transforms the tautomer problem from a scientific challenge to one of engineering scale-up, and avoids issues that arise due to the very limited number of measured pKT values, especially for the complicated heterocycles often favoured by medicinal chemists for their novelty and versatility. Several hundreds of pre-calculated tautomer energies and substituent pKa effects are tabulated in databases for use in structural adjustment by the program Epik, which treats tautomers as a subset of the larger problem of the protonation states in aqueous ensembles and their energy penalties. Accuracy and coverage is continually improved and expanded by parameterizing new systems of interest using DFT and experimental data. Recommendations are made for how to best incorporate tautomers in molecular design and virtual screening workflows.

Technical and technological solution for vegetal bio-stimulants obtaining

NASA Astrophysics Data System (ADS)

Anghelache, D. G.; Diaconescu, I.; Pătraşcu, R.

2017-08-01

The paper presents a modern technology for bio fertilizers resulted from waste plant mass after harvesting crops Experimental products were obtained rich in nutrients, but unstable in terms of existing microorganisms. Therefore, they conducted further studies to obtaining bio fungicide herb, so in all investigations undertaken so far in the laboratory, were able to conclude that the introduction of medicinal plant extracts with fungicidal effect into the bio fertilizers obtained by degradation of plant material post-harvest can get various bio-stimulants with nourishing effect upon the plants. Following this technology the paper’s objective is to identify a flux scheme for experimental equipment which can produce as final outcome this type of bio-stimulant. Also, in this work, this equipment will be chosen and will be designed following and obeying to the request of every step of the above technology.

An accurate, fast, and scalable solver for high-frequency wave propagation

NASA Astrophysics Data System (ADS)

Zepeda-Núñez, L.; Taus, M.; Hewett, R.; Demanet, L.

2017-12-01

In many science and engineering applications, solving time-harmonic high-frequency wave propagation problems quickly and accurately is of paramount importance. For example, in geophysics, particularly in oil exploration, such problems can be the forward problem in an iterative process for solving the inverse problem of subsurface inversion. It is important to solve these wave propagation problems accurately in order to efficiently obtain meaningful solutions of the inverse problems: low order forward modeling can hinder convergence. Additionally, due to the volume of data and the iterative nature of most optimization algorithms, the forward problem must be solved many times. Therefore, a fast solver is necessary to make solving the inverse problem feasible. For time-harmonic high-frequency wave propagation, obtaining both speed and accuracy is historically challenging. Recently, there have been many advances in the development of fast solvers for such problems, including methods which have linear complexity with respect to the number of degrees of freedom. While most methods scale optimally only in the context of low-order discretizations and smooth wave speed distributions, the method of polarized traces has been shown to retain optimal scaling for high-order discretizations, such as hybridizable discontinuous Galerkin methods and for highly heterogeneous (and even discontinuous) wave speeds. The resulting fast and accurate solver is consequently highly attractive for geophysical applications. To date, this method relies on a layered domain decomposition together with a preconditioner applied in a sweeping fashion, which has limited straight-forward parallelization. In this work, we introduce a new version of the method of polarized traces which reveals more parallel structure than previous versions while preserving all of its other advantages. We achieve this by further decomposing each layer and applying the preconditioner to these new components separately and

Thermostability of glucose oxidase in silica gel obtained by sol-gel method and in solution studied by fluorimetric method.

PubMed

Przybyt, Małgorzata; Miller, Ewa; Szreder, Tomasz

2011-04-04

The thermostability of glucose oxidase entrapped in silica gel obtained by sol-gel method was studied by thermostimulated fluorescence of FAD at pH 5 and 7 and compared with that of the native enzyme in the solution and at the presence of ethanol. The unfolding temperatures were found to be lower for the enzyme immobilised in gel as compared with the native enzyme but higher as for the enzyme at the presence of ethanol. In gel, the thermal denaturation of glucose oxidase is independent on pH while in solution the enzyme is more stable at pH 5. The investigation the enzyme in different environment by steady-state fluorescence of FAD and tryptophan, synchronous fluorescence and time-resolved fluorescence of tryptophan indicates that the state of the molecule (tertiary structure and molecular dynamics) is different in gel and in solution. The ethanol produced during gel precursor hydrolysis is not the main factor influencing the thermostability of the enzyme but more important are interactions of the protein with the gel lattice. Copyright © 2011 Elsevier B.V. All rights reserved.

Obtaining short-fiber orientation model parameters using non-lubricated squeeze flow

NASA Astrophysics Data System (ADS)

Lambert, Gregory; Wapperom, Peter; Baird, Donald

2017-12-01

Accurate models of fiber orientation dynamics during the processing of polymer-fiber composites are needed for the design work behind important automobile parts. All of the existing models utilize empirical parameters, but a standard method for obtaining them independent of processing does not exist. This study considers non-lubricated squeeze flow through a rectangular channel as a solution. A two-dimensional finite element method simulation of the kinematics and fiber orientation evolution along the centerline of a sample is developed as a first step toward a fully three-dimensional simulation. The model is used to fit to orientation data in a short-fiber-reinforced polymer composite after squeezing. Fiber orientation model parameters obtained in this study do not agree well with those obtained for the same material during startup of simple shear. This is attributed to the vastly different rates at which fibers orient during shearing and extensional flows. A stress model is also used to try to fit to experimental closure force data. Although the model can be tuned to the correct magnitude of the closure force, it does not fully recreate the transient behavior, which is attributed to the lack of any consideration for fiber-fiber interactions.

Adsorption of Rh(III) complexes from chloride solutions obtained by leaching chlorinated spent automotive catalysts on ion-exchange resin Diaion WA21J.

PubMed

Shen, Shaobo; Pan, Tonglin; Liu, Xinqiang; Yuan, Lei; Wang, Jinchao; Zhang, Yongjian; Guo, Zhanchen

2010-07-15

It was found that Rh, Pd and Pt contained in the spent ceramic automotive catalysts could be effectively extracted by dry chlorination with chlorine. In order to concentrate Rh(III) ions contained in the chloride solutions obtained, thermodynamic and kinetics studies for adsorption of Rh(III) complexes from the chloride solutions on an anionic exchange resin Diaion WA21J were carried out. Rh, Pd, Pt, Al, Fe, Si, Zn and Pb from the chloride solution could be adsorbed on the resin. The distribution coefficients (K(d)) of Rh(III) decreased with the increase in initial Rh(III) concentration or in adsorption temperature. The isothermal adsorption of Rh(III) was found to fit Langmuir, Freundlich and Dubinin-Kaganer-Radushkevich models under the adsorption conditions. The maximum monolayer adsorption capacities Q(max) based on Langmuir adsorption isotherms were 6.39, 6.61 and 5.81 mg/g for temperatures 18, 28 and 40 degrees C, respectively. The apparent adsorption energy of Rh was about -7.6 kJ/mol and thus Rh(III) adsorption was a physical type. The experimental data obtained could be better simulated by pseudo-first-order kinetic model and the activation energy obtained was 6.54 J/mol. The adsorption rate of Rh(III) was controlled by intraparticle diffusion in most of time of adsorption process. 2010 Elsevier B.V. All rights reserved.

Gas-saturated solution process to obtain microcomposite particles of alpha lipoic acid/hydrogenated colza oil in supercritical carbon dioxide.

PubMed

Mishima, Kenji; Honjo, Masatoshi; Sharmin, Tanjina; Ito, Shota; Kawakami, Ryo; Kato, Takafumi; Misumi, Makoto; Suetsugu, Tadashi; Orii, Hideaki; Kawano, Hiroyuki; Irie, Keiichi; Sano, Kazunori; Mishima, Kenichi; Harada, Takunori; Ouchi, Mikio

2016-09-01

Alpha lipoic acid (ALA), an active substance in anti-aging products and dietary supplements, need to be masked with an edible polymer to obscure its unpleasant taste. However, the high viscosity of the ALA molecules prevents them from forming microcomposites with masking materials even in supercritical carbon dioxide (scCO2). Therefore, the purpose of this study was to investigate and develop a novel production method for microcomposite particles for ALA in hydrogenated colza oil (HCO). Microcomposite particles of ALA/HCO were prepared by using a novel gas-saturated solution (PGSS) process in which the solid-dispersion method is used along with stepwise temperature control (PGSS-STC). Its high viscosity prevents the formation of microcomposites in the conventional PGSS process even under strong agitation. Here, we disperse the solid particles of ALA and HCO in scCO2 at low temperatures and change the temperature stepwise in order to mix the melted ALA and HCO in scCO2. As a result, a homogeneous dispersion of the droplets of ALA in melted HCO saturated with CO2 is obtained at high temperatures. After the rapid expansion of the saturated solution through a nozzle, microcomposite particles of ALA/HCO several micrometers in diameter are obtained.

Hydraulic modeling of riverbank filtration systems with curved boundaries using analytic elements and series solutions

NASA Astrophysics Data System (ADS)

Bakker, Mark

2010-08-01

A new analytic solution approach is presented for the modeling of steady flow to pumping wells near rivers in strip aquifers; all boundaries of the river and strip aquifer may be curved. The river penetrates the aquifer only partially and has a leaky stream bed. The water level in the river may vary spatially. Flow in the aquifer below the river is semi-confined while flow in the aquifer adjacent to the river is confined or unconfined and may be subject to areal recharge. Analytic solutions are obtained through superposition of analytic elements and Fourier series. Boundary conditions are specified at collocation points along the boundaries. The number of collocation points is larger than the number of coefficients in the Fourier series and a solution is obtained in the least squares sense. The solution is analytic while boundary conditions are met approximately. Very accurate solutions are obtained when enough terms are used in the series. Several examples are presented for domains with straight and curved boundaries, including a well pumping near a meandering river with a varying water level. The area of the river bottom where water infiltrates into the aquifer is delineated and the fraction of river water in the well water is computed for several cases.

Fast and Accurate Circuit Design Automation through Hierarchical Model Switching.

PubMed

Huynh, Linh; Tagkopoulos, Ilias

2015-08-21

In computer-aided biological design, the trifecta of characterized part libraries, accurate models and optimal design parameters is crucial for producing reliable designs. As the number of parts and model complexity increase, however, it becomes exponentially more difficult for any optimization method to search the solution space, hence creating a trade-off that hampers efficient design. To address this issue, we present a hierarchical computer-aided design architecture that uses a two-step approach for biological design. First, a simple model of low computational complexity is used to predict circuit behavior and assess candidate circuit branches through branch-and-bound methods. Then, a complex, nonlinear circuit model is used for a fine-grained search of the reduced solution space, thus achieving more accurate results. Evaluation with a benchmark of 11 circuits and a library of 102 experimental designs with known characterization parameters demonstrates a speed-up of 3 orders of magnitude when compared to other design methods that provide optimality guarantees.

Accurate viscosity measurements of flowing aqueous glucose solutions with suspended scatterers using a dynamic light scattering approach with optical coherence tomography.

PubMed

Weatherbee, Andrew; Popov, Ivan; Vitkin, Alex

2017-08-01

The viscosity of turbid colloidal glucose solutions has been accurately determined from spectral domain optical coherence tomography (OCT) M-mode measurements and our recently developed OCT dynamic light scattering model. Results for various glucose concentrations, flow speeds, and flow angles are reported. The relative "combined standard uncertainty" uc(η) on the viscosity measurements was ±1% for the no-flow case and ±5% for the flow cases, a significant improvement in measurement robustness over previously published reports. The available literature data for the viscosity of pure water and our measurements differ by 1% (stagnant case) and 1.5% (flow cases), demonstrating good accuracy; similar agreement is seen across the measured glucose concentration range when compared to interpolated literature values. The developed technique may contribute toward eventual noninvasive glucose measurements in medicine. (2017) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE).

Closed-form solution of the Ogden-Hill's compressible hyperelastic model for ramp loading

NASA Astrophysics Data System (ADS)

Berezvai, Szabolcs; Kossa, Attila

2017-05-01

This article deals with the visco-hyperelastic modelling approach for compressible polymer foam materials. Polymer foams can exhibit large elastic strains and displacements in case of volumetric compression. In addition, they often show significant rate-dependent properties. This material behaviour can be accurately modelled using the visco-hyperelastic approach, in which the large strain viscoelastic description is combined with the rate-independent hyperelastic material model. In case of polymer foams, the most widely used compressible hyperelastic material model, the so-called Ogden-Hill's model, was applied, which is implemented in the commercial finite element (FE) software Abaqus. The visco-hyperelastic model is defined in hereditary integral form, therefore, obtaining a closed-form solution for the stress is not a trivial task. However, the parameter-fitting procedure could be much faster and accurate if closed-form solution exists. In this contribution, exact stress solutions are derived in case of uniaxial, biaxial and volumetric compression loading cases using ramp-loading history. The analytical stress solutions are compared with the stress results in Abaqus using FE analysis. In order to highlight the benefits of the analytical closed-form solution during the parameter-fitting process experimental work has been carried out on a particular open-cell memory foam material. The results of the material identification process shows significant accuracy improvement in the fitting procedure by applying the derived analytical solutions compared to the so-called separated approach applied in the engineering practice.

High-capacity adsorption of Cr(VI) from aqueous solution using a hierarchical porous carbon obtained from pig bone.

PubMed

Wei, Shaochen; Li, Dongtian; Huang, Zhe; Huang, Yaqin; Wang, Feng

2013-04-01

A hierarchical porous carbon obtained from pig bone (HPC) was utilized as the adsorbent for removal of Cr(VI) from aqueous solution. The effects of solution pH value, concentration of Cr(VI), and adsorption temperature on the removal of Cr(VI) were investigated. The experimental data of the HPC fitted well with the Langmuir isotherm and its adsorption kinetic followed pseudo-second order model. Compared with a commercial activated carbon adsorbent (Norit CGP), the HPC showed an high adsorption capability for Cr(VI). The maximum Cr(VI) adsorption capacity of the HPC was 398.40 mg/g at pH 2. It is found that a part of the Cr(VI) was reduced to Cr(III) on the adsorbent surface from desorption experiment data. The regeneration showed adsorption capacity of the HPC can still achieve 92.70 mg/g even after fifth adsorption cycle. Copyright © 2013 Elsevier Ltd. All rights reserved.

Self-Interaction Chromatography of mAbs: Accurate Measurement of Dead Volumes.

PubMed

Hedberg, S H M; Heng, J Y Y; Williams, D R; Liddell, J M

2015-12-01

Measurement of the second virial coefficient B22 for proteins using self-interaction chromatography (SIC) is becoming an increasingly important technique for studying their solution behaviour. In common with all physicochemical chromatographic methods, measuring the dead volume of the SIC packed column is crucial for accurate retention data; this paper examines best practise for dead volume determination. SIC type experiments using catalase, BSA, lysozyme and a mAb as model systems are reported, as well as a number of dead column measurements. It was observed that lysozyme and mAb interacted specifically with Toyopearl AF-Formyl dead columns depending upon pH and [NaCl], invalidating their dead volume usage. Toyopearl AF-Amino packed dead columns showed no such problems and acted as suitable dead columns without any solution condition dependency. Dead volume determinations using dextran MW standards with protein immobilised SIC columns provided dead volume estimates close to those obtained using Toyopearl AF-Amino dead columns. It is concluded that specific interactions between proteins, including mAbs, and select SIC support phases can compromise the use of some standard approaches for estimating the dead volume of SIC columns. Two other methods were shown to provide good estimates for the dead volume.

Turbulence effects on volatilization rates of liquids and solutes

USGS Publications Warehouse

Lee, J.-F.; Chao, H.-P.; Chiou, C.T.; Manes, M.

2004-01-01

Volatilization rates of neat liquids (benzene, toluene, fluorobenzene, bromobenzene, ethylbenzene, m-xylene, o-xylene, o-dichlorobenzene, and 1-methylnaphthalene) and of solutes (phenol, m-cresol, benzene, toluene, ethylbenzene, o-xylene, and ethylene dibromide) from dilute water solutions have been measured in the laboratory over a wide range of air speeds and water-stirring rates. The overall transfer coefficients (KL) for individual solutes are independent of whether they are in single- or multi-solute solutions. The gas-film transfer coefficients (kG) for solutes in the two-film model, which have hitherto been estimated by extrapolation from reference coefficients, can now be determined directly from the volatilization rates of neatliquids through anew algorithm. The associated liquid-film transfer coefficients (KL) can then be obtained from measured KL and kG values and solute Henry law constants (H). This approach provides a novel means for checking the precision of any kL and kG estimation methods for ultimate prediction of KL. The improved kG estimation enables accurate K L predictions for low-volatility (i.e., low-H) solutes where K L and kGH are essentially equal. In addition, the prediction of KL values for high-volatility (i.e., high-H) solutes, where KL ??? kL, is also improved by using appropriate reference kL values.

The determination of captopril in Solution by Raman spectroscopy

NASA Astrophysics Data System (ADS)

Gao, Junxiang; Gu, Huaimin; Dong, Xiao; liu, fangfang

2011-01-01

Captopril, 1-[(2S)-3-mercapto-2-methyl propionyl]-Lproline, is an angiotensin converting enzyme (ACE) inhibitor, which reduces peripheral resistance and lowers blood pressure. It is widely used in the hypertensive ailments and incongestive heart failure treatment. Due to such crucial pharmacological importance, development of simple and accurate methods for the determination of captopril is desired. In this work, the normal Raman spectra of the captopril in different concentrations were studied, and the relationship between the Raman intensity and the concentrations of the captopril was quantificationally analysed. By selecting appropriate characteristic Raman bands of the cptopril, the solution of some captopril purchased in a local pharmacy was quantificationally determined. A quantificational linear relationship between the Raman intensity and the concentrations of captopril was obtained, and it is little affected by other compounds in the solution of captopril. This study provides an effective technique for the quantificational determination of captopril in solutions, and it has a potential application in the analysis of medicament.

The accurate solution of Poisson's equation by expansion in Chebyshev polynomials

NASA Technical Reports Server (NTRS)

Haidvogel, D. B.; Zang, T.

1979-01-01

A Chebyshev expansion technique is applied to Poisson's equation on a square with homogeneous Dirichlet boundary conditions. The spectral equations are solved in two ways - by alternating direction and by matrix diagonalization methods. Solutions are sought to both oscillatory and mildly singular problems. The accuracy and efficiency of the Chebyshev approach compare favorably with those of standard second- and fourth-order finite-difference methods.

Investigations of the Local supercluster velocity field. II. A study using Tolman-Bondi solution and galaxies with accurate distances from the Cepheid PL-relation

NASA Astrophysics Data System (ADS)

Ekholm, T.; Lanoix, P.; Teerikorpi, P.; Paturel, G.; Fouqué, P.

1999-11-01

A sample of 32 galaxies with accurate distance moduli from the Cepheid PL-relation (Lanoix \\cite{Lanoix99}) has been used to study the dynamical behaviour of the Local (Virgo) supercluster. We used analytical Tolman-Bondi (TB) solutions for a spherically symmetric density excess embedded in the Einstein-deSitter universe (q_0=0.5). Using 12 galaxies within Theta =30degr from the centre we found a mass estimate of 1.62M_virial for the Virgo cluster. This agrees with the finding of Teerikorpi et al. (\\cite{Teerikorpi92}) that TB-estimate may be larger than virial mass estimate from Tully & Shaya (\\cite{Tully84}). Our conclusions do not critically depend on our primary choice of the global H_0=57 km s-1 Mpc{-1} established from SNe Ia (Lanoix \\cite{Lanoix99}). The remaining galaxies outside Virgo region do not disagree with this value. Finally, we also found a TB-solution with the H_0 and q_0 cited yielding exactly one virial mass for the Virgo cluster.

Accurate radiative transfer calculations for layered media.

PubMed

Selden, Adrian C

2016-07-01

Simple yet accurate results for radiative transfer in layered media with discontinuous refractive index are obtained by the method of K-integrals. These are certain weighted integrals applied to the angular intensity distribution at the refracting boundaries. The radiative intensity is expressed as the sum of the asymptotic angular intensity distribution valid in the depth of the scattering medium and a transient term valid near the boundary. Integrated boundary equations are obtained, yielding simple linear equations for the intensity coefficients, enabling the angular emission intensity and the diffuse reflectance (albedo) and transmittance of the scattering layer to be calculated without solving the radiative transfer equation directly. Examples are given of half-space, slab, interface, and double-layer calculations, and extensions to multilayer systems are indicated. The K-integral method is orders of magnitude more accurate than diffusion theory and can be applied to layered scattering media with a wide range of scattering albedos, with potential applications to biomedical and ocean optics.

Higher-order differencing method with a multigrid approach for the solution of the incompressible flow equations at high Reynolds numbers

NASA Astrophysics Data System (ADS)

Tzanos, Constantine P.

1992-10-01

A higher-order differencing scheme (Tzanos, 1990) is used in conjunction with a multigrid approach to obtain accurate solutions of the Navier-Stokes convection-diffusion equations at high Re numbers. Flow in a square cavity with a moving lid is used as a test problem. a multigrid approach based on the additive correction method (Settari and Aziz) and an iterative incomplete lower and upper solver demonstrated good performance for the whole range of Re number under consideration (from 1000 to 10,000) and for both uniform and nonuniform grids. It is concluded that the combination of the higher-order differencing scheme with a multigrid approach proved to be an effective technique for giving accurate solutions of the Navier-Stokes equations at high Re numbers.

Differential equation based method for accurate approximations in optimization

NASA Technical Reports Server (NTRS)

Pritchard, Jocelyn I.; Adelman, Howard M.

1990-01-01

This paper describes a method to efficiently and accurately approximate the effect of design changes on structural response. The key to this new method is to interpret sensitivity equations as differential equations that may be solved explicitly for closed form approximations, hence, the method is denoted the Differential Equation Based (DEB) method. Approximations were developed for vibration frequencies, mode shapes and static displacements. The DEB approximation method was applied to a cantilever beam and results compared with the commonly-used linear Taylor series approximations and exact solutions. The test calculations involved perturbing the height, width, cross-sectional area, tip mass, and bending inertia of the beam. The DEB method proved to be very accurate, and in msot cases, was more accurate than the linear Taylor series approximation. The method is applicable to simultaneous perturbation of several design variables. Also, the approximations may be used to calculate other system response quantities. For example, the approximations for displacement are used to approximate bending stresses.

Differential equation based method for accurate approximations in optimization

NASA Technical Reports Server (NTRS)

Pritchard, Jocelyn I.; Adelman, Howard M.

1990-01-01

A method to efficiently and accurately approximate the effect of design changes on structural response is described. The key to this method is to interpret sensitivity equations as differential equations that may be solved explicitly for closed form approximations, hence, the method is denoted the Differential Equation Based (DEB) method. Approximations were developed for vibration frequencies, mode shapes and static displacements. The DEB approximation method was applied to a cantilever beam and results compared with the commonly-used linear Taylor series approximations and exact solutions. The test calculations involved perturbing the height, width, cross-sectional area, tip mass, and bending inertia of the beam. The DEB method proved to be very accurate, and in most cases, was more accurate than the linear Taylor series approximation. The method is applicable to simultaneous perturbation of several design variables. Also, the approximations may be used to calculate other system response quantities. For example, the approximations for displacements are used to approximate bending stresses.

Continuous supercritical synthesis and dielectric behaviour of the whole BST solid solution.

PubMed

Reverón, H; Elissalde, C; Aymonier, C; Bousquet, C; Maglione, M; Cansell, F

2006-07-28

In this study we show that pure and well crystallized nanoparticles of Ba(x)Sr(1-x)TiO(3) (BST) can be synthesized over the entire range of composition through the hydrolysis and further crystallization of alkoxide precursors under supercritical conditions. To our knowledge, this is the first time that the whole ferroelectric solid solution has been produced in a continuous way, using the same experimental conditions. The composition of the powder can be easily controlled by adjusting the feed solution composition. The powders consist of soft-aggregated monocrystalline nanoparticles with an average particle size ranging from approximately 20 to 40 nm. Ferroelectric ceramics with accurately adjustable Curie temperature (100-390 K) can thus be obtained by sintering.

An exact closed form solution for constant area compressible flow with friction and heat transfer

NASA Technical Reports Server (NTRS)

Sturas, J. I.

1971-01-01

The well-known differential equation for the one-dimensional flow of a compressible fluid with heat transfer and wall friction has no known solution in closed form for the general case. This report presents a closed form solution for the special case of constant heat flux per unit length and constant specific heat. The solution was obtained by choosing the square of a dimensionless flow parameter as one of the independent variables to describe the flow. From this exact solution, an approximate simplified form is derived that is applicable for predicting subsonic flow performance characteristics for many types of constant area passages in internal flow. The data included in this report are considered sufficiently accurate for use as a guide in analyzing and designing internal gas flow systems.

Analytical solution for wave propagation through a graded index interface between a right-handed and a left-handed material.

PubMed

Dalarsson, Mariana; Tassin, Philippe

2009-04-13

We have investigated the transmission and reflection properties of structures incorporating left-handed materials with graded index of refraction. We present an exact analytical solution to Helmholtz' equation for a graded index profile changing according to a hyperbolic tangent function along the propagation direction. We derive expressions for the field intensity along the graded index structure, and we show excellent agreement between the analytical solution and the corresponding results obtained by accurate numerical simulations. Our model straightforwardly allows for arbitrary spectral dispersion.

A Semi-Analytical Solution to Time Dependent Groundwater Flow Equation Incorporating Stream-Wetland-Aquifer Interactions

NASA Astrophysics Data System (ADS)

Boyraz, Uǧur; Melek Kazezyılmaz-Alhan, Cevza

2017-04-01

Groundwater is a vital element of hydrologic cycle and the analytical & numerical solutions of different forms of groundwater flow equations play an important role in understanding the hydrological behavior of subsurface water. The interaction between groundwater and surface water bodies can be determined using these solutions. In this study, new hypothetical approaches are implemented to groundwater flow system in order to contribute to the studies on surface water/groundwater interactions. A time dependent problem is considered in a 2-dimensional stream-wetland-aquifer system. The sloped stream boundary is used to represent the interaction between stream and aquifer. The rest of the aquifer boundaries are assumed as no-flux boundary. In addition, a wetland is considered as a surface water body which lies over the whole aquifer. The effect of the interaction between the wetland and the aquifer is taken into account with a source/sink term in the groundwater flow equation and the interaction flow is calculated by using Darcy's approach. A semi-analytical solution is developed for the 2-dimensional groundwater flow equation in 5 steps. First, Laplace and Fourier cosine transforms are employed to obtain the general solution in Fourier and Laplace domain. Then, the initial and boundary conditions are applied to obtain the particular solution. Finally, inverse Fourier transform is carried out analytically and inverse Laplace transform is carried out numerically to obtain the final solution in space and time domain, respectively. In order to verify the semi-analytical solution, an explicit finite difference algorithm is developed and analytical and numerical solutions are compared for synthetic examples. The comparison of the analytical and numerical solutions shows that the analytical solution gives accurate results.

Effect of solute atoms on dislocation motion in Mg: An electronic structure perspective

PubMed Central

Tsuru, T.; Chrzan, D. C.

2015-01-01

Solution strengthening is a well-known approach to tailoring the mechanical properties of structural alloys. Ultimately, the properties of the dislocation/solute interaction are rooted in the electronic structure of the alloy. Accordingly, we compute the electronic structure associated with, and the energy barriers to dislocation cross-slip. The energy barriers so obtained can be used in the development of multiscale models for dislocation mediated plasticity. The computed electronic structure can be used to identify substitutional solutes likely to interact strongly with the dislocation. Using the example of a-type screw dislocations in Mg, we compute accurately the Peierls barrier to prismatic plane slip and argue that Y, Ca, Ti, and Zr should interact strongly with the studied dislocation, and thereby decrease the dislocation slip anisotropy in the alloy. PMID:25740411

Numerical solution of transport equation for applications in environmental hydraulics and hydrology

NASA Astrophysics Data System (ADS)

Rashidul Islam, M.; Hanif Chaudhry, M.

1997-04-01

The advective term in the one-dimensional transport equation, when numerically discretized, produces artificial diffusion. To minimize such artificial diffusion, which vanishes only for Courant number equal to unity, transport owing to advection has been modeled separately. The numerical solution of the advection equation for a Gaussian initial distribution is well established; however, large oscillations are observed when applied to an initial distribution with sleep gradients, such as trapezoidal distribution of a constituent or propagation of mass from a continuous input. In this study, the application of seven finite-difference schemes and one polynomial interpolation scheme is investigated to solve the transport equation for both Gaussian and non-Gaussian (trapezoidal) initial distributions. The results obtained from the numerical schemes are compared with the exact solutions. A constant advective velocity is assumed throughout the transport process. For a Gaussian distribution initial condition, all eight schemes give excellent results, except the Lax scheme which is diffusive. In application to the trapezoidal initial distribution, explicit finite-difference schemes prove to be superior to implicit finite-difference schemes because the latter produce large numerical oscillations near the steep gradients. The Warming-Kutler-Lomax (WKL) explicit scheme is found to be better among this group. The Hermite polynomial interpolation scheme yields the best result for a trapezoidal distribution among all eight schemes investigated. The second-order accurate schemes are sufficiently accurate for most practical problems, but the solution of unusual problems (concentration with steep gradient) requires the application of higher-order (e.g. third- and fourth-order) accurate schemes.

Osmotic potential calculations of inorganic and organic aqueous solutions over wide solute concentration levels and temperatures.

PubMed

Cochrane, T T; Cochrane, T A

2016-01-01

To demonstrate that the authors' new "aqueous solution vs pure water" equation to calculate osmotic potential may be used to calculate the osmotic potentials of inorganic and organic aqueous solutions over wide ranges of solute concentrations and temperatures. Currently, the osmotic potentials of solutions used for medical purposes are calculated from equations based on the thermodynamics of the gas laws which are only accurate at low temperature and solute concentration levels. Some solutions used in medicine may need their osmotic potentials calculated more accurately to take into account solute concentrations and temperatures. The authors experimented with their new equation for calculating the osmotic potentials of inorganic and organic aqueous solutions up to and beyond body temperatures by adjusting three of its factors; (a) the volume property of pure water, (b) the number of "free" water molecules per unit volume of solution, "Nf," and (c) the "t" factor expressing the cooperative structural relaxation time of pure water at given temperatures. Adequate information on the volume property of pure water at different temperatures is available in the literature. However, as little information on the relative densities of inorganic and organic solutions, respectively, at varying temperatures needed to calculate Nf was available, provisional equations were formulated to approximate values. Those values together with tentative t values for different temperatures chosen from values calculated by different workers were substituted into the authors' equation to demonstrate how osmotic potentials could be estimated over temperatures up to and beyond bodily temperatures. The provisional equations formulated to calculate Nf, the number of free water molecules per unit volume of inorganic and organic solute solutions, respectively, over wide concentration ranges compared well with the calculations of Nf using recorded relative density data at 20 °C. They were

Accurate and self-consistent procedure for determining pH in seawater desalination brines and its manifestation in reverse osmosis modeling.

PubMed

Nir, Oded; Marvin, Esra; Lahav, Ori

2014-11-01

Measuring and modeling pH in concentrated aqueous solutions in an accurate and consistent manner is of paramount importance to many R&D and industrial applications, including RO desalination. Nevertheless, unified definitions and standard procedures have yet to be developed for solutions with ionic strength higher than ∼0.7 M, while implementation of conventional pH determination approaches may lead to significant errors. In this work a systematic yet simple methodology for measuring pH in concentrated solutions (dominated by Na(+)/Cl(-)) was developed and evaluated, with the aim of achieving consistency with the Pitzer ion-interaction approach. Results indicate that the addition of 0.75 M of NaCl to NIST buffers, followed by assigning a new standard pH (calculated based on the Pitzer approach), enabled reducing measured errors to below 0.03 pH units in seawater RO brines (ionic strength up to 2 M). To facilitate its use, the method was developed to be both conceptually and practically analogous to the conventional pH measurement procedure. The method was used to measure the pH of seawater RO retentates obtained at varying recovery ratios. The results matched better the pH values predicted by an accurate RO transport model. Calibrating the model by the measured pH values enabled better boron transport prediction. A Donnan-induced phenomenon, affecting pH in both retentate and permeate streams, was identified and quantified. Copyright © 2014 Elsevier Ltd. All rights reserved.

Discrepancies between conformational distributions of a polyalanine peptide in solution obtained from molecular dynamics force fields and amide I' band profiles.

PubMed

Verbaro, Daniel; Ghosh, Indrajit; Nau, Werner M; Schweitzer-Stenner, Reinhard

2010-12-30

overestimated distance between terminal carbonyl groups. In order to more accurately account for the experimental data, we changed the distribution parameters based on results recently obtained for the alanine-based tripeptides. The final model, which satisfactorily reproduced amide I' profiles, J-coupling constant, and the end-to-end distance of A(5)W, reinforces alanine's high structural preference for polyproline II. Our results suggest that distributions obtained from MD simulations suggesting a statistical coil-like distribution for alanine are still based on insufficiently accurate force fields.

High-Order Accurate Solutions to the Helmholtz Equation in the Presence of Boundary Singularities

DTIC Science & Technology

2015-03-31

FD scheme is only consistent for classical solutions of the PDE . For this reason, we implement the method of singularity subtraction as a means for...regularity due to the boundary conditions. This is because the FD scheme is only consistent for classical solutions of the PDE . For this reason, we...Introduction In the present work, we develop a high-order numerical method for solving linear elliptic PDEs with well-behaved variable coefficients on

A time-accurate high-resolution TVD scheme for solving the Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Kim, Hyun Dae; Liu, Nan-Suey

1992-01-01

A total variation diminishing (TVD) scheme has been developed and incorporated into an existing time-accurate high-resolution Navier-Stokes code. The accuracy and the robustness of the resulting solution procedure have been assessed by performing many calculations in four different areas: shock tube flows, regular shock reflection, supersonic boundary layer, and shock boundary layer interactions. These numerical results compare well with corresponding exact solutions or experimental data.

Highly Accurate Beam Torsion Solutions Using the p-Version Finite Element Method

NASA Technical Reports Server (NTRS)

Smith, James P.

1996-01-01

A new treatment of the classical beam torsion boundary value problem is applied. Using the p-version finite element method with shape functions based on Legendre polynomials, torsion solutions for generic cross-sections comprised of isotropic materials are developed. Element shape functions for quadrilateral and triangular elements are discussed, and numerical examples are provided.

Porous materials based on foaming solutions obtained from industrial waste

NASA Astrophysics Data System (ADS)

Starostina, I. V.; Antipova, A. N.; Ovcharova, I. V.; Starostina, Yu L.

2018-03-01

This study analyzes foam concrete production efficiency. Research has shown the possibility of using a newly-designed protein-based foaming agent to produce porous materials using gypsum and cement binders. The protein foaming agent is obtained by alkaline hydrolysis of a raw mixture consisting of industrial waste in an electromagnetic field. The mixture consists of spent biomass of the Aspergillus niger fungus and dust from burning furnaces used in cement production. Varying the content of the foaming agent allows obtaining gypsum binder-based foam concretes with the density of 200-500 kg/m3 and compressive strength of 0.1-1.0 MPa, which can be used for thermal and sound insulation of building interiors. Cement binders were used to obtain structural and thermal insulation materials with the density of 300-950 kg/m3 and compressive strength of 0.9-9.0 MPa. The maximum operating temperature of cement-based foam concretes is 500°C because it provides the shrinkage of less than 2%.

Multimodal Spatial Calibration for Accurately Registering EEG Sensor Positions

PubMed Central

Chen, Shengyong; Xiao, Gang; Li, Xiaoli

2014-01-01

This paper proposes a fast and accurate calibration method to calibrate multiple multimodal sensors using a novel photogrammetry system for fast localization of EEG sensors. The EEG sensors are placed on human head and multimodal sensors are installed around the head to simultaneously obtain all EEG sensor positions. A multiple views' calibration process is implemented to obtain the transformations of multiple views. We first develop an efficient local repair algorithm to improve the depth map, and then a special calibration body is designed. Based on them, accurate and robust calibration results can be achieved. We evaluate the proposed method by corners of a chessboard calibration plate. Experimental results demonstrate that the proposed method can achieve good performance, which can be further applied to EEG source localization applications on human brain. PMID:24803954

Comparison of non-ideal solution theories for multi-solute solutions in cryobiology and tabulation of required coefficients.

PubMed

Zielinski, Michal W; McGann, Locksley E; Nychka, John A; Elliott, Janet A W

2014-10-01

Thermodynamic solution theories allow the prediction of chemical potentials in solutions of known composition. In cryobiology, such models are a critical component of many mathematical models that are used to simulate the biophysical processes occurring in cells and tissues during cryopreservation. A number of solution theories, both thermodynamically ideal and non-ideal, have been proposed for use with cryobiological solutions. In this work, we have evaluated two non-ideal solution theories for predicting water chemical potential (i.e. osmolality) in multi-solute solutions relevant to cryobiology: the Elliott et al. form of the multi-solute osmotic virial equation, and the Kleinhans and Mazur freezing point summation model. These two solution theories require fitting to only single-solute data, although they can make predictions in multi-solute solutions. The predictions of these non-ideal solution theories were compared to predictions made using ideal dilute assumptions and to available literature multi-solute experimental osmometric data. A single, consistent set of literature single-solute solution data was used to fit for the required solute-specific coefficients for each of the non-ideal models. Our results indicate that the two non-ideal solution theories have similar overall performance, and both give more accurate predictions than ideal models. These results can be used to select between the non-ideal models for a specific multi-solute solution, and the updated coefficients provided in this work can be used to make the desired predictions. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

Localized solutions of Lugiato-Lefever equations with focused pump.

PubMed

Cardoso, Wesley B; Salasnich, Luca; Malomed, Boris A

2017-12-04

Lugiato-Lefever (LL) equations in one and two dimensions (1D and 2D) accurately describe the dynamics of optical fields in pumped lossy cavities with the intrinsic Kerr nonlinearity. The external pump is usually assumed to be uniform, but it can be made tightly focused too-in particular, for building small pixels. We obtain solutions of the LL equations, with both the focusing and defocusing intrinsic nonlinearity, for 1D and 2D confined modes supported by the localized pump. In the 1D setting, we first develop a simple perturbation theory, based in the sech ansatz, in the case of weak pump and loss. Then, a family of exact analytical solutions for spatially confined modes is produced for the pump focused in the form of a delta-function, with a nonlinear loss (two-photon absorption) added to the LL model. Numerical findings demonstrate that these exact solutions are stable, both dynamically and structurally (the latter means that stable numerical solutions close to the exact ones are found when a specific condition, necessary for the existence of the analytical solution, does not hold). In 2D, vast families of stable confined modes are produced by means of a variational approximation and full numerical simulations.

On accurate determination of contact angle

NASA Technical Reports Server (NTRS)

Concus, P.; Finn, R.

1992-01-01

Methods are proposed that exploit a microgravity environment to obtain highly accurate measurement of contact angle. These methods, which are based on our earlier mathematical results, do not require detailed measurement of a liquid free-surface, as they incorporate discontinuous or nearly-discontinuous behavior of the liquid bulk in certain container geometries. Physical testing is planned in the forthcoming IML-2 space flight and in related preparatory ground-based experiments.

Accurate Vehicle Location System Using RFID, an Internet of Things Approach.

PubMed

Prinsloo, Jaco; Malekian, Reza

2016-06-04

Modern infrastructure, such as dense urban areas and underground tunnels, can effectively block all GPS signals, which implies that effective position triangulation will not be achieved. The main problem that is addressed in this project is the design and implementation of an accurate vehicle location system using radio-frequency identification (RFID) technology in combination with GPS and the Global system for Mobile communication (GSM) technology, in order to provide a solution to the limitation discussed above. In essence, autonomous vehicle tracking will be facilitated with the use of RFID technology where GPS signals are non-existent. The design of the system and the results are reflected in this paper. An extensive literature study was done on the field known as the Internet of Things, as well as various topics that covered the integration of independent technology in order to address a specific challenge. The proposed system is then designed and implemented. An RFID transponder was successfully designed and a read range of approximately 31 cm was obtained in the low frequency communication range (125 kHz to 134 kHz). The proposed system was designed, implemented, and field tested and it was found that a vehicle could be accurately located and tracked. It is also found that the antenna size of both the RFID reader unit and RFID transponder plays a critical role in the maximum communication range that can be achieved.

Accurate Vehicle Location System Using RFID, an Internet of Things Approach

PubMed Central

Prinsloo, Jaco; Malekian, Reza

2016-01-01

Modern infrastructure, such as dense urban areas and underground tunnels, can effectively block all GPS signals, which implies that effective position triangulation will not be achieved. The main problem that is addressed in this project is the design and implementation of an accurate vehicle location system using radio-frequency identification (RFID) technology in combination with GPS and the Global system for Mobile communication (GSM) technology, in order to provide a solution to the limitation discussed above. In essence, autonomous vehicle tracking will be facilitated with the use of RFID technology where GPS signals are non-existent. The design of the system and the results are reflected in this paper. An extensive literature study was done on the field known as the Internet of Things, as well as various topics that covered the integration of independent technology in order to address a specific challenge. The proposed system is then designed and implemented. An RFID transponder was successfully designed and a read range of approximately 31 cm was obtained in the low frequency communication range (125 kHz to 134 kHz). The proposed system was designed, implemented, and field tested and it was found that a vehicle could be accurately located and tracked. It is also found that the antenna size of both the RFID reader unit and RFID transponder plays a critical role in the maximum communication range that can be achieved. PMID:27271638

Low-dimensional, morphologically accurate models of subthreshold membrane potential

PubMed Central

Kellems, Anthony R.; Roos, Derrick; Xiao, Nan; Cox, Steven J.

2009-01-01

The accurate simulation of a neuron’s ability to integrate distributed synaptic input typically requires the simultaneous solution of tens of thousands of ordinary differential equations. For, in order to understand how a cell distinguishes between input patterns we apparently need a model that is biophysically accurate down to the space scale of a single spine, i.e., 1 μm. We argue here that one can retain this highly detailed input structure while dramatically reducing the overall system dimension if one is content to accurately reproduce the associated membrane potential at a small number of places, e.g., at the site of action potential initiation, under subthreshold stimulation. The latter hypothesis permits us to approximate the active cell model with an associated quasi-active model, which in turn we reduce by both time-domain (Balanced Truncation) and frequency-domain (ℋ2 approximation of the transfer function) methods. We apply and contrast these methods on a suite of typical cells, achieving up to four orders of magnitude in dimension reduction and an associated speed-up in the simulation of dendritic democratization and resonance. We also append a threshold mechanism and indicate that this reduction has the potential to deliver an accurate quasi-integrate and fire model. PMID:19172386

Osmotic potential calculations of inorganic and organic aqueous solutions over wide solute concentration levels and temperatures

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

Cochrane, T. T., E-mail: agteca@hotmail.com; Cochrane, T. A., E-mail: tom.cochrane@canterbury.ac.nz

Purpose: To demonstrate that the authors’ new “aqueous solution vs pure water” equation to calculate osmotic potential may be used to calculate the osmotic potentials of inorganic and organic aqueous solutions over wide ranges of solute concentrations and temperatures. Currently, the osmotic potentials of solutions used for medical purposes are calculated from equations based on the thermodynamics of the gas laws which are only accurate at low temperature and solute concentration levels. Some solutions used in medicine may need their osmotic potentials calculated more accurately to take into account solute concentrations and temperatures. Methods: The authors experimented with their newmore » equation for calculating the osmotic potentials of inorganic and organic aqueous solutions up to and beyond body temperatures by adjusting three of its factors; (a) the volume property of pure water, (b) the number of “free” water molecules per unit volume of solution, “N{sub f},” and (c) the “t” factor expressing the cooperative structural relaxation time of pure water at given temperatures. Adequate information on the volume property of pure water at different temperatures is available in the literature. However, as little information on the relative densities of inorganic and organic solutions, respectively, at varying temperatures needed to calculate N{sub f} was available, provisional equations were formulated to approximate values. Those values together with tentative t values for different temperatures chosen from values calculated by different workers were substituted into the authors’ equation to demonstrate how osmotic potentials could be estimated over temperatures up to and beyond bodily temperatures. Results: The provisional equations formulated to calculate N{sub f}, the number of free water molecules per unit volume of inorganic and organic solute solutions, respectively, over wide concentration ranges compared well with the calculations of

Analytical solutions to non-Fickian subsurface dispersion in uniform groundwater flow

USGS Publications Warehouse

Zou, S.; Xia, J.; Koussis, Antonis D.

1996-01-01

Analytical solutions are obtained by the Fourier transform technique for the one-, two-, and three-dimensional transport of a conservative solute injected instantaneously in a uniform groundwater flow. These solutions account for dispersive non-linearity caused by the heterogeneity of the hydraulic properties of aquifer systems and can be used as building blocks to construct solutions by convolution (principle of superposition) for source conditions other than slug injection. The dispersivity is assumed to vary parabolically with time and is thus constant for the entire system at any given time. Two approaches for estimating time-dependent dispersion parameters are developed for two-dimensional plumes. They both require minimal field tracer test data and, therefore, represent useful tools for assessing real-world aquifer contamination sites. The first approach requires mapped plume-area measurements at two specific times after the tracer injection. The second approach requires concentration-versus-time data from two sampling wells through which the plume passes. Detailed examples and comparisons with other procedures show that the methods presented herein are sufficiently accurate and easier to use than other available methods.

Accurate HLA type inference using a weighted similarity graph.

PubMed

Xie, Minzhu; Li, Jing; Jiang, Tao

2010-12-14

The human leukocyte antigen system (HLA) contains many highly variable genes. HLA genes play an important role in the human immune system, and HLA gene matching is crucial for the success of human organ transplantations. Numerous studies have demonstrated that variation in HLA genes is associated with many autoimmune, inflammatory and infectious diseases. However, typing HLA genes by serology or PCR is time consuming and expensive, which limits large-scale studies involving HLA genes. Since it is much easier and cheaper to obtain single nucleotide polymorphism (SNP) genotype data, accurate computational algorithms to infer HLA gene types from SNP genotype data are in need. To infer HLA types from SNP genotypes, the first step is to infer SNP haplotypes from genotypes. However, for the same SNP genotype data set, the haplotype configurations inferred by different methods are usually inconsistent, and it is often difficult to decide which one is true. In this paper, we design an accurate HLA gene type inference algorithm by utilizing SNP genotype data from pedigrees, known HLA gene types of some individuals and the relationship between inferred SNP haplotypes and HLA gene types. Given a set of haplotypes inferred from the genotypes of a population consisting of many pedigrees, the algorithm first constructs a weighted similarity graph based on a new haplotype similarity measure and derives constraint edges from known HLA gene types. Based on the principle that different HLA gene alleles should have different background haplotypes, the algorithm searches for an optimal labeling of all the haplotypes with unknown HLA gene types such that the total weight among the same HLA gene types is maximized. To deal with ambiguous haplotype solutions, we use a genetic algorithm to select haplotype configurations that tend to maximize the same optimization criterion. Our experiments on a previously typed subset of the HapMap data show that the algorithm is highly accurate

High accurate time system of the Low Latitude Meridian Circle.

NASA Astrophysics Data System (ADS)

Yang, Jing; Wang, Feng; Li, Zhiming

In order to obtain the high accurate time signal for the Low Latitude Meridian Circle (LLMC), a new GPS accurate time system is developed which include GPS, 1 MC frequency source and self-made clock system. The second signal of GPS is synchronously used in the clock system and information can be collected by a computer automatically. The difficulty of the cancellation of the time keeper can be overcomed by using this system.

Comparison of TOPEX/Poseidon orbit determination solutions obtained by the Goddard Space Flight Center Flight Dynamics Division and Precision Orbit Determination Teams

NASA Technical Reports Server (NTRS)

Doll, C.; Mistretta, G.; Hart, R.; Oza, D.; Cox, C.; Nemesure, M.; Bolvin, D.; Samii, Mina V.

1993-01-01

Orbit determination results are obtained by the Goddard Space Flight Center (GSFC) Flight Dynamics Division (FDD) using the Goddard Trajectory Determination System (GTDS) and a real-time extended Kalman filter estimation system to process Tracking Data and Relay Satellite (TDRS) System (TDRSS) measurements in support of the Ocean Topography Experiment (TOPEX)/Poseidon spacecraft navigation and health and safety operations. GTDS is the operational orbit determination system used by the FDD, and the extended Kalman fliter was implemented in an analysis prototype system, the Real-Time Orbit Determination System/Enhanced (RTOD/E). The Precision Orbit Determination (POD) team within the GSFC Space Geodesy Branch generates an independent set of high-accuracy trajectories to support the TOPEX/Poseidon scientific data. These latter solutions use the Geodynamics (GEODYN) orbit determination system with laser ranging tracking data. The TOPEX/Poseidon trajectories were estimated for the October 22 - November 1, 1992, timeframe, for which the latest preliminary POD results were available. Independent assessments were made of the consistencies of solutions produced by the batch and sequential methods. The batch cases were assessed using overlap comparisons, while the sequential cases were assessed with covariances and the first measurement residuals. The batch least-squares and forward-filtered RTOD/E orbit solutions were compared with the definitive POD orbit solutions. The solution differences were generally less than 10 meters (m) for the batch least squares and less than 18 m for the sequential estimation solutions. The differences among the POD, GTDS, and RTOD/E solutions can be traced to differences in modeling and tracking data types, which are being analyzed in detail.

Accurately estimating PSF with straight lines detected by Hough transform

NASA Astrophysics Data System (ADS)

Wang, Ruichen; Xu, Liangpeng; Fan, Chunxiao; Li, Yong

2018-04-01

This paper presents an approach to estimating point spread function (PSF) from low resolution (LR) images. Existing techniques usually rely on accurate detection of ending points of the profile normal to edges. In practice however, it is often a great challenge to accurately localize profiles of edges from a LR image, which hence leads to a poor PSF estimation of the lens taking the LR image. For precisely estimating the PSF, this paper proposes firstly estimating a 1-D PSF kernel with straight lines, and then robustly obtaining the 2-D PSF from the 1-D kernel by least squares techniques and random sample consensus. Canny operator is applied to the LR image for obtaining edges and then Hough transform is utilized to extract straight lines of all orientations. Estimating 1-D PSF kernel with straight lines effectively alleviates the influence of the inaccurate edge detection on PSF estimation. The proposed method is investigated on both natural and synthetic images for estimating PSF. Experimental results show that the proposed method outperforms the state-ofthe- art and does not rely on accurate edge detection.

Analysis of environmental dispersion in a wetland flow under the effect of wind: Extended solution

NASA Astrophysics Data System (ADS)

Wang, Huilin; Huai, Wenxin

2018-02-01

The accurate analysis of the contaminant transport process in wetland flows is essential for environmental assessment. However, dispersivity assessment becomes complicated when the wind strength and direction are taken into consideration. Prior studies illustrating the wind effect on environmental dispersion in wetland flows simply focused on the mean longitudinal concentration distribution. Moreover, the results obtained by these analyses are not accurate when done on a smaller scale, namely, the initial stage of the contaminant transport process. By combining the concentration moments method (the Aris' method) and Gill's expansion theory, the previous researches on environmental dispersion in wetland flows with effect of wind have been extended. By adopting up to 4th-order moments, the wind effect-as illustrated by dimensionless parameters Er (wind force) and ω (wind direction)-on kurtosis and skewness is discussed, the up to 4th-order vertical concentration distribution is obtained, and the two-dimensional concentration distribution is illustrated. This work demonstrates that wind intensity and direction can significantly affect the contaminant dispersion. Moreover, the study presents a more accurate analytical solution of environmental dispersion in wetland flows under various wind conditions.

X-ray solution scattering combined with computation characterizing protein folds and multiple conformational states : computation and application.

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

Yang, S.; Park, S.; Makowski, L.

Small angle X-ray scattering (SAXS) is an increasingly powerful technique to characterize the structure of biomolecules in solution. We present a computational method for accurately and efficiently computing the solution scattering curve from a protein with dynamical fluctuations. The method is built upon a coarse-grained (CG) representation of the protein. This CG approach takes advantage of the low-resolution character of solution scattering. It allows rapid determination of the scattering pattern from conformations extracted from CG simulations to obtain scattering characterization of the protein conformational landscapes. Important elements incorporated in the method include an effective residue-based structure factor for each aminomore » acid, an explicit treatment of the hydration layer at the surface of the protein, and an ensemble average of scattering from all accessible conformations to account for macromolecular flexibility. The CG model is calibrated and illustrated to accurately reproduce the experimental scattering curve of Hen egg white lysozyme. We then illustrate the computational method by calculating the solution scattering pattern of several representative protein folds and multiple conformational states. The results suggest that solution scattering data, when combined with a reliable computational method, have great potential for a better structural description of multi-domain complexes in different functional states, and for recognizing structural folds when sequence similarity to a protein of known structure is low. Possible applications of the method are discussed.« less

Determining accurate distances to nearby galaxies

NASA Astrophysics Data System (ADS)

Bonanos, Alceste Zoe

2005-11-01

Determining accurate distances to nearby or distant galaxies is a very simple conceptually, yet complicated in practice, task. Presently, distances to nearby galaxies are only known to an accuracy of 10-15%. The current anchor galaxy of the extragalactic distance scale is the Large Magellanic Cloud, which has large (10-15%) systematic uncertainties associated with it, because of its morphology, its non-uniform reddening and the unknown metallicity dependence of the Cepheid period-luminosity relation. This work aims to determine accurate distances to some nearby galaxies, and subsequently help reduce the error in the extragalactic distance scale and the Hubble constant H 0 . In particular, this work presents the first distance determination of the DIRECT Project to M33 with detached eclipsing binaries. DIRECT aims to obtain a new anchor galaxy for the extragalactic distance scale by measuring direct, accurate (to 5%) distances to two Local Group galaxies, M31 and M33, with detached eclipsing binaries. It involves a massive variability survey of these galaxies and subsequent photometric and spectroscopic follow-up of the detached binaries discovered. In this work, I also present a catalog of variable stars discovered in one of the DIRECT fields, M31Y, which includes 41 eclipsing binaries. Additionally, we derive the distance to the Draco Dwarf Spheroidal galaxy, with ~100 RR Lyrae found in our first CCD variability study of this galaxy. A "hybrid" method of discovering Cepheids with ground-based telescopes is described next. It involves applying the image subtraction technique on the images obtained from ground-based telescopes and then following them up with the Hubble Space Telescope to derive Cepheid period-luminosity distances. By re-analyzing ESO Very Large Telescope data on M83 (NGC 5236), we demonstrate that this method is much more powerful for detecting variability, especially in crowded fields. I finally present photometry for the Wolf-Rayet binary WR 20a

Accurate quantum chemical calculations

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

1989-01-01

An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

Impurities in Tc-99m radiopharmaceutical solution obtained from Mo-100 in cyclotron.

PubMed

Tymiński, Zbigniew; Saganowski, Paweł; Kołakowska, Ewa; Listkowska, Anna; Ziemek, Tomasz; Cacko, Daniel; Dziel, Tomasz

2018-04-01

The gamma emitting impurities in 99m Tc solution obtained from enriched molybdenum 100 Mo metallic target after its irradiation in a cyclotron were measured using a high-purity germanium (HPGe) detector. The radioactivity range of tested samples of 99m Tc was rather low, in the range from 0.34 to 2.39 MBq, thus creating a challenge to investigate the standard measurement HPGe system for impurity detection and quantification. In the process of 99m Tc separation from irradiated target the AnaLig® Tc-02 resin, Dionex H + and Alumina A columns were used. Fractions of eluates from various steps of separation process were taken and measured for radionuclidic purity. The overall measurement sensitivity of gamma emitters in terms of minimum detectable activity (MDA) was found at the level of 14-70Bq with emission lines in range of 36 - 1836keV resulting in impurity content range of 6.7 × 10 -4 to 3.4 × 10 -3 % for 93 Tc, 93m Tc, 94 Tc, 94m Tc, 95 Tc, 95m Tc, 96 Tc 96 Nb, 97 Nb, 99 Mo contaminants and 9.4 × 10 -3 % for 97m Tc. The usefulness of the chosen measurement conditions and the method applied to testing the potential contaminators was proved by reaching satisfactory results of MDAs less than the criteria of impurity concentration of all nuclides specified in the European Pharmacopoeia. Copyright © 2017 Elsevier Ltd. All rights reserved.

A high order accurate finite element algorithm for high Reynolds number flow prediction

NASA Technical Reports Server (NTRS)

Baker, A. J.

1978-01-01

A Galerkin-weighted residuals formulation is employed to establish an implicit finite element solution algorithm for generally nonlinear initial-boundary value problems. Solution accuracy, and convergence rate with discretization refinement, are quantized in several error norms, by a systematic study of numerical solutions to several nonlinear parabolic and a hyperbolic partial differential equation characteristic of the equations governing fluid flows. Solutions are generated using selective linear, quadratic and cubic basis functions. Richardson extrapolation is employed to generate a higher-order accurate solution to facilitate isolation of truncation error in all norms. Extension of the mathematical theory underlying accuracy and convergence concepts for linear elliptic equations is predicted for equations characteristic of laminar and turbulent fluid flows at nonmodest Reynolds number. The nondiagonal initial-value matrix structure introduced by the finite element theory is determined intrinsic to improved solution accuracy and convergence. A factored Jacobian iteration algorithm is derived and evaluated to yield a consequential reduction in both computer storage and execution CPU requirements while retaining solution accuracy.

Accurate expansion of cylindrical paraxial waves for its straightforward implementation in electromagnetic scattering

NASA Astrophysics Data System (ADS)

Naserpour, Mahin; Zapata-Rodríguez, Carlos J.

2018-01-01

The evaluation of vector wave fields can be accurately performed by means of diffraction integrals, differential equations and also series expansions. In this paper, a Bessel series expansion which basis relies on the exact solution of the Helmholtz equation in cylindrical coordinates is theoretically developed for the straightforward yet accurate description of low-numerical-aperture focal waves. The validity of this approach is confirmed by explicit application to Gaussian beams and apertured focused fields in the paraxial regime. Finally we discuss how our procedure can be favorably implemented in scattering problems.

Fourth order scheme for wavelet based solution of Black-Scholes equation

NASA Astrophysics Data System (ADS)

Finěk, Václav

2017-12-01

The present paper is devoted to the numerical solution of the Black-Scholes equation for pricing European options. We apply the Crank-Nicolson scheme with Richardson extrapolation for time discretization and Hermite cubic spline wavelets with four vanishing moments for space discretization. This scheme is the fourth order accurate both in time and in space. Computational results indicate that the Crank-Nicolson scheme with Richardson extrapolation significantly decreases the amount of computational work. We also numerically show that optimal convergence rate for the used scheme is obtained without using startup procedure despite the data irregularities in the model.

Grid convergence errors in hemodynamic solution of patient-specific cerebral aneurysms.

PubMed

Hodis, Simona; Uthamaraj, Susheil; Smith, Andrea L; Dennis, Kendall D; Kallmes, David F; Dragomir-Daescu, Dan

2012-11-15

Computational fluid dynamics (CFD) has become a cutting-edge tool for investigating hemodynamic dysfunctions in the body. It has the potential to help physicians quantify in more detail the phenomena difficult to capture with in vivo imaging techniques. CFD simulations in anatomically realistic geometries pose challenges in generating accurate solutions due to the grid distortion that may occur when the grid is aligned with complex geometries. In addition, results obtained with computational methods should be trusted only after the solution has been verified on multiple high-quality grids. The objective of this study was to present a comprehensive solution verification of the intra-aneurysmal flow results obtained on different morphologies of patient-specific cerebral aneurysms. We chose five patient-specific brain aneurysm models with different dome morphologies and estimated the grid convergence errors for each model. The grid convergence errors were estimated with respect to an extrapolated solution based on the Richardson extrapolation method, which accounts for the degree of grid refinement. For four of the five models, calculated velocity, pressure, and wall shear stress values at six different spatial locations converged monotonically, with maximum uncertainty magnitudes ranging from 12% to 16% on the finest grids. Due to the geometric complexity of the fifth model, the grid convergence errors showed oscillatory behavior; therefore, each patient-specific model required its own grid convergence study to establish the accuracy of the analysis. Copyright © 2012 Elsevier Ltd. All rights reserved.

Extracting Time-Accurate Acceleration Vectors From Nontrivial Accelerometer Arrangements.

PubMed

Franck, Jennifer A; Blume, Janet; Crisco, Joseph J; Franck, Christian

2015-09-01

Sports-related concussions are of significant concern in many impact sports, and their detection relies on accurate measurements of the head kinematics during impact. Among the most prevalent recording technologies are videography, and more recently, the use of single-axis accelerometers mounted in a helmet, such as the HIT system. Successful extraction of the linear and angular impact accelerations depends on an accurate analysis methodology governed by the equations of motion. Current algorithms are able to estimate the magnitude of acceleration and hit location, but make assumptions about the hit orientation and are often limited in the position and/or orientation of the accelerometers. The newly formulated algorithm presented in this manuscript accurately extracts the full linear and rotational acceleration vectors from a broad arrangement of six single-axis accelerometers directly from the governing set of kinematic equations. The new formulation linearizes the nonlinear centripetal acceleration term with a finite-difference approximation and provides a fast and accurate solution for all six components of acceleration over long time periods (>250 ms). The approximation of the nonlinear centripetal acceleration term provides an accurate computation of the rotational velocity as a function of time and allows for reconstruction of a multiple-impact signal. Furthermore, the algorithm determines the impact location and orientation and can distinguish between glancing, high rotational velocity impacts, or direct impacts through the center of mass. Results are shown for ten simulated impact locations on a headform geometry computed with three different accelerometer configurations in varying degrees of signal noise. Since the algorithm does not require simplifications of the actual impacted geometry, the impact vector, or a specific arrangement of accelerometer orientations, it can be easily applied to many impact investigations in which accurate kinematics need

A time-accurate finite volume method valid at all flow velocities

NASA Technical Reports Server (NTRS)

Kim, S.-W.

1993-01-01

. The calculated streaklines are in very good comparison with the experimentally obtained smoke picture. The calculated turbulent viscosity contours show that the transition from laminar to turbulent state and the relaminarization occur widely in space as well as in time. The ensemble-averaged velocity profiles are also in good agreement with the measured data and the good comparison indicates that the numerical method as well as the multipletime-scale turbulence equations successfully predict the unsteady transitional turbulence field. The chemical reactions for the hydrogen in the vitiated supersonic airstream are described using 9 chemical species and 48 reaction-steps. Consider that a fast chemistry can not be used to describe the fine details (such as the instability) of chemically reacting flows while a reduced chemical kinetics can not be used confidently due to the uncertainty contained in the reaction mechanisms. However, the use of a detailed finite rate chemistry may make it difficult to obtain a fully converged solution due to the coupling between the large number of flow, turbulence, and chemical equations. The numerical results obtained in the present study are in good agreement with the measured data. The good comparison is attributed to the numerical method that can yield strongly converged results for the reacting flow and to the use of the multiple-time-scale turbulence equations that can accurately describe the mixing of the fuel and the oxidant.

Time-Accurate Numerical Simulations of Synthetic Jet Quiescent Air

NASA Technical Reports Server (NTRS)

Rupesh, K-A. B.; Ravi, B. R.; Mittal, R.; Raju, R.; Gallas, Q.; Cattafesta, L.

2007-01-01

The unsteady evolution of three-dimensional synthetic jet into quiescent air is studied by time-accurate numerical simulations using a second-order accurate mixed explicit-implicit fractional step scheme on Cartesian grids. Both two-dimensional and three-dimensional calculations of synthetic jet are carried out at a Reynolds number (based on average velocity during the discharge phase of the cycle V(sub j), and jet width d) of 750 and Stokes number of 17.02. The results obtained are assessed against PIV and hotwire measurements provided for the NASA LaRC workshop on CFD validation of synthetic jets.

Comparison of viscous-shock-layer solutions by time-asymptotic and steady-state methods. [flow distribution around a Jupiter entry probe

NASA Technical Reports Server (NTRS)

Gupta, R. N.; Moss, J. N.; Simmonds, A. L.

1982-01-01

Two flow-field codes employing the time- and space-marching numerical techniques were evaluated. Both methods were used to analyze the flow field around a massively blown Jupiter entry probe under perfect-gas conditions. In order to obtain a direct point-by-point comparison, the computations were made by using identical grids and turbulence models. For the same degree of accuracy, the space-marching scheme takes much less time as compared to the time-marching method and would appear to provide accurate results for the problems with nonequilibrium chemistry, free from the effect of local differences in time on the final solution which is inherent in time-marching methods. With the time-marching method, however, the solutions are obtainable for the realistic entry probe shapes with massive or uniform surface blowing rates; whereas, with the space-marching technique, it is difficult to obtain converged solutions for such flow conditions. The choice of the numerical method is, therefore, problem dependent. Both methods give equally good results for the cases where results are compared with experimental data.

Two conditions for equivalence of 0-norm solution and 1-norm solution in sparse representation.

PubMed

Li, Yuanqing; Amari, Shun-Ichi

2010-07-01

In sparse representation, two important sparse solutions, the 0-norm and 1-norm solutions, have been receiving much of attention. The 0-norm solution is the sparsest, however it is not easy to obtain. Although the 1-norm solution may not be the sparsest, it can be easily obtained by the linear programming method. In many cases, the 0-norm solution can be obtained through finding the 1-norm solution. Many discussions exist on the equivalence of the two sparse solutions. This paper analyzes two conditions for the equivalence of the two sparse solutions. The first condition is necessary and sufficient, however, difficult to verify. Although the second is necessary but is not sufficient, it is easy to verify. In this paper, we analyze the second condition within the stochastic framework and propose a variant. We then prove that the equivalence of the two sparse solutions holds with high probability under the variant of the second condition. Furthermore, in the limit case where the 0-norm solution is extremely sparse, the second condition is also a sufficient condition with probability 1.

Accurate and consistent automatic seismocardiogram annotation without concurrent ECG.

PubMed

Laurin, A; Khosrow-Khavar, F; Blaber, A P; Tavakolian, Kouhyar

2016-09-01

Seismocardiography (SCG) is the measurement of vibrations in the sternum caused by the beating of the heart. Precise cardiac mechanical timings that are easily obtained from SCG are critically dependent on accurate identification of fiducial points. So far, SCG annotation has relied on concurrent ECG measurements. An algorithm capable of annotating SCG without the use any other concurrent measurement was designed. We subjected 18 participants to graded lower body negative pressure. We collected ECG and SCG, obtained R peaks from the former, and annotated the latter by hand, using these identified peaks. We also annotated the SCG automatically. We compared the isovolumic moment timings obtained by hand to those obtained using our algorithm. Mean  ±  confidence interval of the percentage of accurately annotated cardiac cycles were [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text] for levels of negative pressure 0, -20, -30, -40, and  -50 mmHg. LF/HF ratios, the relative power of low-frequency variations to high-frequency variations in heart beat intervals, obtained from isovolumic moments were also compared to those obtained from R peaks. The mean differences  ±  confidence interval were [Formula: see text], [Formula: see text], [Formula: see text], [Formula: see text], and [Formula: see text] for increasing levels of negative pressure. The accuracy and consistency of the algorithm enables the use of SCG as a stand-alone heart monitoring tool in healthy individuals at rest, and could serve as a basis for an eventual application in pathological cases.

Accurate determination of aldehydes in amine catalysts or amines by 2,4-dinitrophenylhydrazine derivatization.

PubMed

Barman, Bhajendra N

2014-01-31

Carbonyl compounds, specifically aldehydes, present in amine catalysts or amines are determined by reversed-phase liquid chromatography using ultraviolet detection of their corresponding 2,4-dinitrophenylhydrazones. The primary focus has been to establish optimum conditions for determining aldehydes accurately because these add exposure concerns when the amine catalysts are used to manufacture polyurethane products. Concentrations of aldehydes determined by this method are found to vary with the pH of the aqueous amine solution and the derivatization time, the latter being problematic when the derivatization reaction proceeds slowly and not to completion in neutral and basic media. Accurate determination of aldehydes in amines through derivatization can be carried out at an effective solution pH of about 2 and with derivatization time of 20min. Hydrochloric acid has been used for neutralization of an amine. For complete derivatization, it is essential to protonate all nitrogen atoms in the amine. An approach for the determination of an adequate amount of acid needed for complete derivatization has been described. Several 0.2M buffer solutions varying in pH from 4 to 8 have also been used to make amine solutions for carrying out derivatization of aldehydes. These solutions have effective pHs of 10 or higher and provide much lower aldehyde concentrations compared to their true values. Mechanisms for the formation of 2,4-dinitrophenylhydrazones in both acidic and basic media are discussed. Copyright © 2014 Elsevier B.V. All rights reserved.

Microfluidic nitrogen-assisted nanoelectrospray emitter: A monolithic interface for accurate mass measurements based on a single nozzle.

PubMed

Wang, Lingling; Wang, Yujiao; Jiang, Shichang; Ye, Mingyue; Su, Ping; Xiong, Bo

2016-10-28

Nitrogen-assisted nanoelectrospray emitter (NANE) was developed to achieve accurate mass-to-charge ratio (m/z) measurements with a single monolithic nozzle. Deposition patterns of generated electrosprays from NANE confirmed their wrapped configurations. Additionally, the intensity of the sample ion and its ratio relative to a reference ion was inclined to focus on the central region of the spray; this trend further supported the existence of wrapped configurations. Further, the proposed NANE was fabricated from poly-(dimethylsiloxane) (PDMS) with octadecyltrichlorosilane modification to restrain the dissolution of PDMS monomers. Assist nitrogen flows were introduced to improve the ionization of reference ions. Moreover, the NANE could regulate the distribution of reference ions by microfluidic three dimensional hydrodynamic focusing. By regulating the distribution of reference ions, the ionization depression was reduced to some degree, and an improved sensitivity was accomplished compared with the mixing of sample and reference solutions. Achieved relative errors of m/z were between 0.2-4.5ppm and 5.2-9.2ppm for ten organic molecules and four biological macromolecules, respectively. Acceptable linear ranges were obtained in quantifications for rhodamine B and emamectin benzoate. Finally, the NANE was compatible with broad infusion rates (from 50nLmin -1 to 15μLmin -1 ) and solutions of different compositions (from 100% methanol to 100% water). Considering the comprehensive application of PDMS in microfluidics, the proposed NANE could be used as a compact and monolithic interface to achieve accurate m/z measurements. Copyright © 2016 Elsevier B.V. All rights reserved.

Stable and Spectrally Accurate Schemes for the Navier-Stokes Equations

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

Jia, Jun; Liu, Jie

2011-01-01

In this paper, we present an accurate, efficient and stable numerical method for the incompressible Navier-Stokes equations (NSEs). The method is based on (1) an equivalent pressure Poisson equation formulation of the NSE with proper pressure boundary conditions, which facilitates the design of high-order and stable numerical methods, and (2) the Krylov deferred correction (KDC) accelerated method of lines transpose (mbox MoL{sup T}), which is very stable, efficient, and of arbitrary order in time. Numerical tests with known exact solutions in three dimensions show that the new method is spectrally accurate in time, and a numerical order of convergence 9more » was observed. Two-dimensional computational results of flow past a cylinder and flow in a bifurcated tube are also reported.« less

Numerical solution to generalized Burgers'-Fisher equation using Exp-function method hybridized with heuristic computation.

PubMed

Malik, Suheel Abdullah; Qureshi, Ijaz Mansoor; Amir, Muhammad; Malik, Aqdas Naveed; Haq, Ihsanul

2015-01-01

In this paper, a new heuristic scheme for the approximate solution of the generalized Burgers'-Fisher equation is proposed. The scheme is based on the hybridization of Exp-function method with nature inspired algorithm. The given nonlinear partial differential equation (NPDE) through substitution is converted into a nonlinear ordinary differential equation (NODE). The travelling wave solution is approximated by the Exp-function method with unknown parameters. The unknown parameters are estimated by transforming the NODE into an equivalent global error minimization problem by using a fitness function. The popular genetic algorithm (GA) is used to solve the minimization problem, and to achieve the unknown parameters. The proposed scheme is successfully implemented to solve the generalized Burgers'-Fisher equation. The comparison of numerical results with the exact solutions, and the solutions obtained using some traditional methods, including adomian decomposition method (ADM), homotopy perturbation method (HPM), and optimal homotopy asymptotic method (OHAM), show that the suggested scheme is fairly accurate and viable for solving such problems.

Numerical Solution to Generalized Burgers'-Fisher Equation Using Exp-Function Method Hybridized with Heuristic Computation

PubMed Central

Malik, Suheel Abdullah; Qureshi, Ijaz Mansoor; Amir, Muhammad; Malik, Aqdas Naveed; Haq, Ihsanul

2015-01-01

In this paper, a new heuristic scheme for the approximate solution of the generalized Burgers'-Fisher equation is proposed. The scheme is based on the hybridization of Exp-function method with nature inspired algorithm. The given nonlinear partial differential equation (NPDE) through substitution is converted into a nonlinear ordinary differential equation (NODE). The travelling wave solution is approximated by the Exp-function method with unknown parameters. The unknown parameters are estimated by transforming the NODE into an equivalent global error minimization problem by using a fitness function. The popular genetic algorithm (GA) is used to solve the minimization problem, and to achieve the unknown parameters. The proposed scheme is successfully implemented to solve the generalized Burgers'-Fisher equation. The comparison of numerical results with the exact solutions, and the solutions obtained using some traditional methods, including adomian decomposition method (ADM), homotopy perturbation method (HPM), and optimal homotopy asymptotic method (OHAM), show that the suggested scheme is fairly accurate and viable for solving such problems. PMID:25811858

A Low-Cost Approach to Automatically Obtain Accurate 3D Models of Woody Crops.

PubMed

Bengochea-Guevara, José M; Andújar, Dionisio; Sanchez-Sardana, Francisco L; Cantuña, Karla; Ribeiro, Angela

2017-12-24

Crop monitoring is an essential practice within the field of precision agriculture since it is based on observing, measuring and properly responding to inter- and intra-field variability. In particular, "on ground crop inspection" potentially allows early detection of certain crop problems or precision treatment to be carried out simultaneously with pest detection. "On ground monitoring" is also of great interest for woody crops. This paper explores the development of a low-cost crop monitoring system that can automatically create accurate 3D models (clouds of coloured points) of woody crop rows. The system consists of a mobile platform that allows the easy acquisition of information in the field at an average speed of 3 km/h. The platform, among others, integrates an RGB-D sensor that provides RGB information as well as an array with the distances to the objects closest to the sensor. The RGB-D information plus the geographical positions of relevant points, such as the starting and the ending points of the row, allow the generation of a 3D reconstruction of a woody crop row in which all the points of the cloud have a geographical location as well as the RGB colour values. The proposed approach for the automatic 3D reconstruction is not limited by the size of the sampled space and includes a method for the removal of the drift that appears in the reconstruction of large crop rows.

A Low-Cost Approach to Automatically Obtain Accurate 3D Models of Woody Crops

PubMed Central

Andújar, Dionisio; Sanchez-Sardana, Francisco L.; Cantuña, Karla

2017-01-01

Crop monitoring is an essential practice within the field of precision agriculture since it is based on observing, measuring and properly responding to inter- and intra-field variability. In particular, “on ground crop inspection” potentially allows early detection of certain crop problems or precision treatment to be carried out simultaneously with pest detection. “On ground monitoring” is also of great interest for woody crops. This paper explores the development of a low-cost crop monitoring system that can automatically create accurate 3D models (clouds of coloured points) of woody crop rows. The system consists of a mobile platform that allows the easy acquisition of information in the field at an average speed of 3 km/h. The platform, among others, integrates an RGB-D sensor that provides RGB information as well as an array with the distances to the objects closest to the sensor. The RGB-D information plus the geographical positions of relevant points, such as the starting and the ending points of the row, allow the generation of a 3D reconstruction of a woody crop row in which all the points of the cloud have a geographical location as well as the RGB colour values. The proposed approach for the automatic 3D reconstruction is not limited by the size of the sampled space and includes a method for the removal of the drift that appears in the reconstruction of large crop rows. PMID:29295536

Ensemble MD simulations restrained via crystallographic data: Accurate structure leads to accurate dynamics

PubMed Central

Xue, Yi; Skrynnikov, Nikolai R

2014-01-01

Currently, the best existing molecular dynamics (MD) force fields cannot accurately reproduce the global free-energy minimum which realizes the experimental protein structure. As a result, long MD trajectories tend to drift away from the starting coordinates (e.g., crystallographic structures). To address this problem, we have devised a new simulation strategy aimed at protein crystals. An MD simulation of protein crystal is essentially an ensemble simulation involving multiple protein molecules in a crystal unit cell (or a block of unit cells). To ensure that average protein coordinates remain correct during the simulation, we introduced crystallography-based restraints into the MD protocol. Because these restraints are aimed at the ensemble-average structure, they have only minimal impact on conformational dynamics of the individual protein molecules. So long as the average structure remains reasonable, the proteins move in a native-like fashion as dictated by the original force field. To validate this approach, we have used the data from solid-state NMR spectroscopy, which is the orthogonal experimental technique uniquely sensitive to protein local dynamics. The new method has been tested on the well-established model protein, ubiquitin. The ensemble-restrained MD simulations produced lower crystallographic R factors than conventional simulations; they also led to more accurate predictions for crystallographic temperature factors, solid-state chemical shifts, and backbone order parameters. The predictions for 15N R1 relaxation rates are at least as accurate as those obtained from conventional simulations. Taken together, these results suggest that the presented trajectories may be among the most realistic protein MD simulations ever reported. In this context, the ensemble restraints based on high-resolution crystallographic data can be viewed as protein-specific empirical corrections to the standard force fields. PMID:24452989

On the reliability of computed chaotic solutions of non-linear differential equations

NASA Astrophysics Data System (ADS)

Liao, Shijun

2009-08-01

A new concept, namely the critical predictable time Tc, is introduced to give a more precise description of computed chaotic solutions of non-linear differential equations: it is suggested that computed chaotic solutions are unreliable and doubtable when t > Tc. This provides us a strategy to detect reliable solution from a given computed result. In this way, the computational phenomena, such as computational chaos (CC), computational periodicity (CP) and computational prediction uncertainty, which are mainly based on long-term properties of computed time-series, can be completely avoided. Using this concept, the famous conclusion `accurate long-term prediction of chaos is impossible' should be replaced by a more precise conclusion that `accurate prediction of chaos beyond the critical predictable time Tc is impossible'. So, this concept also provides us a timescale to determine whether or not a particular time is long enough for a given non-linear dynamic system. Besides, the influence of data inaccuracy and various numerical schemes on the critical predictable time is investigated in details by using symbolic computation software as a tool. A reliable chaotic solution of Lorenz equation in a rather large interval 0 <= t < 1200 non-dimensional Lorenz time units is obtained for the first time. It is found that the precision of the initial condition and the computed data at each time step, which is mathematically necessary to get such a reliable chaotic solution in such a long time, is so high that it is physically impossible due to the Heisenberg uncertainty principle in quantum physics. This, however, provides us a so-called `precision paradox of chaos', which suggests that the prediction uncertainty of chaos is physically unavoidable, and that even the macroscopical phenomena might be essentially stochastic and thus could be described by probability more economically.

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.

Precise calculation of quasienergies of a driven two-level atom based on the Guo-Wu-Van Woerkom solution

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

Wang Yi; Zhang Jingtao; Xu Zhizhan

2010-07-15

The exact algebraic solution recently obtained by Guo, Wu, and Van Woerkom (Phys. Rev. A 73 (2006) 023419) made possible accurate calculations of quasienergies of a driven two-level atom with an arbitrary original energy spacing and laser intensity. Due to the complication of the analytic solutions that involves an infinite number of infinite determinants, many mathematical difficulties must be overcome to obtain precise values of quasienergies. In this paper, with a further developed algebraic method, we show how to solve the computational problem completely and results are presented in a data table. With this table, one can easily obtain allmore » quasienergies of a driven two-level atom with an arbitrary original energy spacing and arbitrary intensity and frequency of the driving laser. The numerical solution technique developed here can be applied to the calculation of Freeman resonances in photoelectron energy spectra. As an example for applications, we show how to use the data table to calculate the peak laser intensity at which a Freeman resonance occurs in the transition between the ground Xe 5p P{sub 3/2} state and the Rydberg state Xe 8p P{sub 3/2}.« less

Implicit time accurate simulation of unsteady flow

NASA Astrophysics Data System (ADS)

van Buuren, René; Kuerten, Hans; Geurts, Bernard J.

2001-03-01

Implicit time integration was studied in the context of unsteady shock-boundary layer interaction flow. With an explicit second-order Runge-Kutta scheme, a reference solution to compare with the implicit second-order Crank-Nicolson scheme was determined. The time step in the explicit scheme is restricted by both temporal accuracy as well as stability requirements, whereas in the A-stable implicit scheme, the time step has to obey temporal resolution requirements and numerical convergence conditions. The non-linear discrete equations for each time step are solved iteratively by adding a pseudo-time derivative. The quasi-Newton approach is adopted and the linear systems that arise are approximately solved with a symmetric block Gauss-Seidel solver. As a guiding principle for properly setting numerical time integration parameters that yield an efficient time accurate capturing of the solution, the global error caused by the temporal integration is compared with the error resulting from the spatial discretization. Focus is on the sensitivity of properties of the solution in relation to the time step. Numerical simulations show that the time step needed for acceptable accuracy can be considerably larger than the explicit stability time step; typical ratios range from 20 to 80. At large time steps, convergence problems that are closely related to a highly complex structure of the basins of attraction of the iterative method may occur. Copyright

A rigorous solution of the Navier-Stokes equations for unsteady viscous flow at high Reynolds numbers around oscillating airfoils

NASA Technical Reports Server (NTRS)

Bratanow, T.; Aksu, H.; Spehert, T.

1975-01-01

A method based on the Navier-Stokes equations was developed for analyzing the unsteady incompressible viscous flow around oscillating airfoils at high Reynolds numbers. The Navier-Stokes equations have been integrated in their classical Helmholtz vorticity transport equation form, and the instantaneous velocity field at each time step was determined by the solution of Poisson's equation. A refined finite element was utilized to allow for a conformable solution of the stream function and its first space derivatives at the element interfaces. A corresponding set of accurate boundary conditions was applied; thus obtaining a rigorous solution for the velocity field. The details of the computational procedure and examples of computed results describing the unsteady flow characteristics around the airfoil are presented.

Accurate Monitoring and Fault Detection in Wind Measuring Devices through Wireless Sensor Networks

PubMed Central

Khan, Komal Saifullah; Tariq, Muhammad

2014-01-01

Many wind energy projects report poor performance as low as 60% of the predicted performance. The reason for this is poor resource assessment and the use of new untested technologies and systems in remote locations. Predictions about the potential of an area for wind energy projects (through simulated models) may vary from the actual potential of the area. Hence, introducing accurate site assessment techniques will lead to accurate predictions of energy production from a particular area. We solve this problem by installing a Wireless Sensor Network (WSN) to periodically analyze the data from anemometers installed in that area. After comparative analysis of the acquired data, the anemometers transmit their readings through a WSN to the sink node for analysis. The sink node uses an iterative algorithm which sequentially detects any faulty anemometer and passes the details of the fault to the central system or main station. We apply the proposed technique in simulation as well as in practical implementation and study its accuracy by comparing the simulation results with experimental results to analyze the variation in the results obtained from both simulation model and implemented model. Simulation results show that the algorithm indicates faulty anemometers with high accuracy and low false alarm rate when as many as 25% of the anemometers become faulty. Experimental analysis shows that anemometers incorporating this solution are better assessed and performance level of implemented projects is increased above 86% of the simulated models. PMID:25421739

Accurate and automatic extrinsic calibration method for blade measurement system integrated by different optical sensors

NASA Astrophysics Data System (ADS)

He, Wantao; Li, Zhongwei; Zhong, Kai; Shi, Yusheng; Zhao, Can; Cheng, Xu

2014-11-01

Fast and precise 3D inspection system is in great demand in modern manufacturing processes. At present, the available sensors have their own pros and cons, and hardly exist an omnipotent sensor to handle the complex inspection task in an accurate and effective way. The prevailing solution is integrating multiple sensors and taking advantages of their strengths. For obtaining a holistic 3D profile, the data from different sensors should be registrated into a coherent coordinate system. However, some complex shape objects own thin wall feather such as blades, the ICP registration method would become unstable. Therefore, it is very important to calibrate the extrinsic parameters of each sensor in the integrated measurement system. This paper proposed an accurate and automatic extrinsic parameter calibration method for blade measurement system integrated by different optical sensors. In this system, fringe projection sensor (FPS) and conoscopic holography sensor (CHS) is integrated into a multi-axis motion platform, and the sensors can be optimally move to any desired position at the object's surface. In order to simple the calibration process, a special calibration artifact is designed according to the characteristics of the two sensors. An automatic registration procedure based on correlation and segmentation is used to realize the artifact datasets obtaining by FPS and CHS rough alignment without any manual operation and data pro-processing, and then the Generalized Gauss-Markoff model is used to estimate the optimization transformation parameters. The experiments show the measurement result of a blade, where several sampled patches are merged into one point cloud, and it verifies the performance of the proposed method.

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.

A Two-Phase Space Resection Model for Accurate Topographic Reconstruction from Lunar Imagery with PushbroomScanners

PubMed Central

Xu, Xuemiao; Zhang, Huaidong; Han, Guoqiang; Kwan, Kin Chung; Pang, Wai-Man; Fang, Jiaming; Zhao, Gansen

2016-01-01

Exterior orientation parameters’ (EOP) estimation using space resection plays an important role in topographic reconstruction for push broom scanners. However, existing models of space resection are highly sensitive to errors in data. Unfortunately, for lunar imagery, the altitude data at the ground control points (GCPs) for space resection are error-prone. Thus, existing models fail to produce reliable EOPs. Motivated by a finding that for push broom scanners, angular rotations of EOPs can be estimated independent of the altitude data and only involving the geographic data at the GCPs, which are already provided, hence, we divide the modeling of space resection into two phases. Firstly, we estimate the angular rotations based on the reliable geographic data using our proposed mathematical model. Then, with the accurate angular rotations, the collinear equations for space resection are simplified into a linear problem, and the global optimal solution for the spatial position of EOPs can always be achieved. Moreover, a certainty term is integrated to penalize the unreliable altitude data for increasing the error tolerance. Experimental results evidence that our model can obtain more accurate EOPs and topographic maps not only for the simulated data, but also for the real data from Chang’E-1, compared to the existing space resection model. PMID:27077855

A Two-Phase Space Resection Model for Accurate Topographic Reconstruction from Lunar Imagery with PushbroomScanners.

PubMed

Xu, Xuemiao; Zhang, Huaidong; Han, Guoqiang; Kwan, Kin Chung; Pang, Wai-Man; Fang, Jiaming; Zhao, Gansen

2016-04-11

Exterior orientation parameters' (EOP) estimation using space resection plays an important role in topographic reconstruction for push broom scanners. However, existing models of space resection are highly sensitive to errors in data. Unfortunately, for lunar imagery, the altitude data at the ground control points (GCPs) for space resection are error-prone. Thus, existing models fail to produce reliable EOPs. Motivated by a finding that for push broom scanners, angular rotations of EOPs can be estimated independent of the altitude data and only involving the geographic data at the GCPs, which are already provided, hence, we divide the modeling of space resection into two phases. Firstly, we estimate the angular rotations based on the reliable geographic data using our proposed mathematical model. Then, with the accurate angular rotations, the collinear equations for space resection are simplified into a linear problem, and the global optimal solution for the spatial position of EOPs can always be achieved. Moreover, a certainty term is integrated to penalize the unreliable altitude data for increasing the error tolerance. Experimental results evidence that our model can obtain more accurate EOPs and topographic maps not only for the simulated data, but also for the real data from Chang'E-1, compared to the existing space resection model.

Tracking reaction dynamics in solution by pump-probe X-ray absorption spectroscopy and X-ray liquidography (solution scattering).

PubMed

Kim, Jeongho; Kim, Kyung Hwan; Oang, Key Young; Lee, Jae Hyuk; Hong, Kiryong; Cho, Hana; Huse, Nils; Schoenlein, Robert W; Kim, Tae Kyu; Ihee, Hyotcherl

2016-03-07

Characterization of transient molecular structures formed during chemical and biological processes is essential for understanding their mechanisms and functions. Over the last decade, time-resolved X-ray liquidography (TRXL) and time-resolved X-ray absorption spectroscopy (TRXAS) have emerged as powerful techniques for molecular and electronic structural analysis of photoinduced reactions in the solution phase. Both techniques make use of a pump-probe scheme that consists of (1) an optical pump pulse to initiate a photoinduced process and (2) an X-ray probe pulse to monitor changes in the molecular structure as a function of time delay between pump and probe pulses. TRXL is sensitive to changes in the global molecular structure and therefore can be used to elucidate structural changes of reacting solute molecules as well as the collective response of solvent molecules. On the other hand, TRXAS can be used to probe changes in both local geometrical and electronic structures of specific X-ray-absorbing atoms due to the element-specific nature of core-level transitions. These techniques are complementary to each other and a combination of the two methods will enhance the capability of accurately obtaining structural changes induced by photoexcitation. Here we review the principles of TRXL and TRXAS and present recent application examples of the two methods for studying chemical and biological processes in solution. Furthermore, we briefly discuss the prospect of using X-ray free electron lasers for the two techniques, which will allow us to keep track of structural dynamics on femtosecond time scales in various solution-phase molecular reactions.

Development of Star Tracker System for Accurate Estimation of Spacecraft Attitude

DTIC Science & Technology

2009-12-01

For a high- cost spacecraft with accurate pointing requirements, the use of a star tracker is the preferred method for attitude determination. The...solutions, however there are certain costs with using this algorithm. There are significantly more features a triangle can provide when compared to an...to the other. The non-rotating geocentric equatorial frame provides an inertial frame for the two-body problem of a satellite in orbit. In this

An accurate computational method for the diffusion regime verification

NASA Astrophysics Data System (ADS)

Zhokh, Alexey A.; Strizhak, Peter E.

2018-04-01

The diffusion regime (sub-diffusive, standard, or super-diffusive) is defined by the order of the derivative in the corresponding transport equation. We develop an accurate computational method for the direct estimation of the diffusion regime. The method is based on the derivative order estimation using the asymptotic analytic solutions of the diffusion equation with the integer order and the time-fractional derivatives. The robustness and the computational cheapness of the proposed method are verified using the experimental methane and methyl alcohol transport kinetics through the catalyst pellet.

Image Capture with Synchronized Multiple-Cameras for Extraction of Accurate Geometries

NASA Astrophysics Data System (ADS)

Koehl, M.; Delacourt, T.; Boutry, C.

2016-06-01

This paper presents a project of recording and modelling tunnels, traffic circles and roads from multiple sensors. The aim is the representation and the accurate 3D modelling of a selection of road infrastructures as dense point clouds in order to extract profiles and metrics from it. Indeed, these models will be used for the sizing of infrastructures in order to simulate exceptional convoy truck routes. The objective is to extract directly from the point clouds the heights, widths and lengths of bridges and tunnels, the diameter of gyrating and to highlight potential obstacles for a convoy. Light, mobile and fast acquisition approaches based on images and videos from a set of synchronized sensors have been tested in order to obtain useable point clouds. The presented solution is based on a combination of multiple low-cost cameras designed on an on-boarded device allowing dynamic captures. The experimental device containing GoPro Hero4 cameras has been set up and used for tests in static or mobile acquisitions. That way, various configurations have been tested by using multiple synchronized cameras. These configurations are discussed in order to highlight the best operational configuration according to the shape of the acquired objects. As the precise calibration of each sensor and its optics are major factors in the process of creation of accurate dense point clouds, and in order to reach the best quality available from such cameras, the estimation of the internal parameters of fisheye lenses of the cameras has been processed. Reference measures were also realized by using a 3D TLS (Faro Focus 3D) to allow the accuracy assessment.

Accurate orbit determination strategies for the tracking and data relay satellites

NASA Technical Reports Server (NTRS)

Oza, D. H.; Bolvin, D. T.; Lorah, J. M.; Lee, T.; Doll, C. E.

1995-01-01

The National Aeronautics and Space Administration (NASA) has developed the Tracking and Data Relay Satellite (TDRS) System (TDRSS) for tracking and communications support of low Earth-orbiting satellites. TDRSS has the operational capability of providing 85% coverage for TDRSS-user spacecraft. TDRSS currently consists of five geosynchronous spacecraft and the White Sands Complex (WSC) at White Sands, New Mexico. The Bilateration Ranging Transponder System (BRTS) provides range and Doppler measurements for each TDRS. The ground-based BRTS transponders are tracked as if they were TDRSS-user spacecraft. Since the positions of the BRTS transponders are known, their radiometric tracking measurements can be used to provide a well-determined ephemeris for the TDRS spacecraft. For high-accuracy orbit determination of a TDRSS user, such as the Ocean Topography Experiment (TOPEX)/Poseidon spacecraft, high-accuracy TDRS orbits are required. This paper reports on successive refinements in improved techniques and procedures leading to more accurate TDRS orbit determination strategies using the Goddard Trajectory Determination System (GTDS). These strategies range from the standard operational solution using only the BRTS tracking measurements to a sophisticated iterative process involving several successive simultaneous solutions for multiple TDRSs and a TDRSS-user spacecraft. Results are presented for GTDS-generated TDRS ephemerides produced in simultaneous solutions with the TOPEX/Poseidon spacecraft. Strategies with different user spacecraft, as well as schemes for recovering accurate TDRS orbits following a TDRS maneuver, are also presented. In addition, a comprehensive assessment and evaluation of alternative strategies for TDRS orbit determination, excluding BRTS tracking measurements, are presented.

Isotherm-Based Thermodynamic Model for Solute Activities of Asymmetric Electrolyte Aqueous Solutions.

PubMed

Nandy, Lucy; Dutcher, Cari S

2017-09-21

Adsorption isotherm-based statistical thermodynamic models can be used to determine solute concentration and solute and solvent activities in aqueous solutions. Recently, the number of adjustable parameters in the isotherm model of Dutcher et al. J. Phys. Chem. A/C 2011, 2012, 2013 were reduced for neutral solutes as well as symmetric 1:1 electrolytes by using a Coulombic model to describe the solute-solvent energy interactions (Ohm et al. J. Phys. Chem. A 2015, Nandy et al. J. Phys. Chem. A 2016). Here, the Coulombic treatment for symmetric electrolytes is extended to establish improved isotherm model equations for asymmetric 1-2 and 1-3 electrolyte systems. The Coulombic model developed here results in prediction of activities and other thermodynamic properties in multicomponent systems containing ions of arbitrary charge. The model is found to accurately calculate the osmotic coefficient over the entire solute concentration range with two model parameters, related to intermolecular solute-solute and solute-solvent spacing. The inorganic salts and acids treated here are generally considered to be fully dissociated. However, there are certain weak acids that do not dissociate completely, such as the bisulfate ion. In this work, partial dissociation of the bisulfate ion from sulfuric acid is treated as a mixture, with an additional model parameter that accounts for the dissociation ratio of the dissociated ions to nondissociated ions.

Ion aggregation in high salt solutions. III. Computational vibrational spectroscopy of HDO in aqueous salt solutions

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

Choi, Jun-Ho; Lim, Sohee; Chon, Bonghwan

The vibrational frequency, frequency fluctuation dynamics, and transition dipole moment of the O—D stretch mode of HDO molecule in aqueous solutions are strongly dependent on its local electrostatic environment and hydrogen-bond network structure. Therefore, the time-resolved vibrational spectroscopy the O—D stretch mode has been particularly used to investigate specific ion effects on water structure. Despite prolonged efforts to understand the interplay of O—D vibrational dynamics with local water hydrogen-bond network and ion aggregate structures in high salt solutions, still there exists a gap between theory and experiment due to a lack of quantitative model for accurately describing O—D stretch frequencymore » in high salt solutions. To fill this gap, we have performed numerical simulations of Raman scattering and IR absorption spectra of the O—D stretch mode of HDO in highly concentrated NaCl and KSCN solutions and compared them with experimental results. Carrying out extensive quantum chemistry calculations on not only water clusters but also ion-water clusters, we first developed a distributed vibrational solvatochromic charge model for the O—D stretch mode in aqueous salt solutions. Furthermore, the non-Condon effect on the vibrational transition dipole moment of the O—D stretch mode was fully taken into consideration with the charge response kernel that is non-local polarizability density. From the fluctuating O—D stretch mode frequencies and transition dipole vectors obtained from the molecular dynamics simulations, the O—D stretch Raman scattering and IR absorption spectra of HDO in salt solutions could be calculated. The polarization effect on the transition dipole vector of the O—D stretch mode is shown to be important and the asymmetric line shapes of the O—D stretch Raman scattering and IR absorption spectra of HDO especially in highly concentrated NaCl and KSCN solutions are in quantitative agreement with experimental

Accurate determinations of alpha(s) from realistic lattice QCD.

PubMed

Mason, Q; Trottier, H D; Davies, C T H; Foley, K; Gray, A; Lepage, G P; Nobes, M; Shigemitsu, J

2005-07-29

We obtain a new value for the QCD coupling constant by combining lattice QCD simulations with experimental data for hadron masses. Our lattice analysis is the first to (1) include vacuum polarization effects from all three light-quark flavors (using MILC configurations), (2) include third-order terms in perturbation theory, (3) systematically estimate fourth and higher-order terms, (4) use an unambiguous lattice spacing, and (5) use an [symbol: see text](a2)-accurate QCD action. We use 28 different (but related) short-distance quantities to obtain alpha((5)/(MS))(M(Z)) = 0.1170(12).

Accurate registration of temporal CT images for pulmonary nodules detection

NASA Astrophysics Data System (ADS)

Yan, Jichao; Jiang, Luan; Li, Qiang

2017-02-01

Interpretation of temporal CT images could help the radiologists to detect some subtle interval changes in the sequential examinations. The purpose of this study was to develop a fully automated scheme for accurate registration of temporal CT images for pulmonary nodule detection. Our method consisted of three major registration steps. Firstly, affine transformation was applied in the segmented lung region to obtain global coarse registration images. Secondly, B-splines based free-form deformation (FFD) was used to refine the coarse registration images. Thirdly, Demons algorithm was performed to align the feature points extracted from the registered images in the second step and the reference images. Our database consisted of 91 temporal CT cases obtained from Beijing 301 Hospital and Shanghai Changzheng Hospital. The preliminary results showed that approximately 96.7% cases could obtain accurate registration based on subjective observation. The subtraction images of the reference images and the rigid and non-rigid registered images could effectively remove the normal structures (i.e. blood vessels) and retain the abnormalities (i.e. pulmonary nodules). This would be useful for the screening of lung cancer in our future study.

Hartree-Fock theory of the inhomogeneous electron gas at a jellium metal surface: Rigorous upper bounds to the surface energy and accurate work functions

NASA Astrophysics Data System (ADS)

Sahni, V.; Ma, C. Q.

1980-12-01

The inhomogeneous electron gas at a jellium metal surface is studied in the Hartree-Fock approximation by Kohn-Sham density functional theory. Rigorous upper bounds to the surface energy are derived by application of the Rayleigh-Ritz variational principle for the energy, the surface kinetic, electrostatic, and nonlocal exchange energy functionals being determined exactly for the accurate linear-potential model electronic wave functions. The densities obtained by the energy minimization constraint are then employed to determine work-function results via the variationally accurate "displaced-profile change-in-self-consistent-field" expression. The theoretical basis of this non-self-consistent procedure and its demonstrated accuracy for the fully correlated system (as treated within the local-density approximation for exchange and correlation) leads us to conclude these results for the surface energies and work functions to be essentially exact. Work-function values are also determined by the Koopmans'-theorem expression, both for these densities as well as for those obtained by satisfaction of the constraint set on the electrostatic potential by the Budd-Vannimenus theorem. The use of the Hartree-Fock results in the accurate estimation of correlation-effect contributions to these surface properties of the nonuniform electron gas is also indicated. In addition, the original work and approximations made by Bardeen in this attempt at a solution of the Hartree-Fock problem are briefly reviewed in order to contrast with the present work.

Solution of the equations for one-dimensional, two-phase, immiscible flow by geometric methods

NASA Astrophysics Data System (ADS)

Boronin, Ivan; Shevlyakov, Andrey

2018-03-01

Buckley-Leverett equations describe non viscous, immiscible, two-phase filtration, which is often of interest in modelling of oil production. For many parameters and initial conditions, the solutions of these equations exhibit non-smooth behaviour, namely discontinuities in form of shock waves. In this paper we obtain a novel method for the solution of Buckley-Leverett equations, which is based on geometry of differential equations. This method is fast, accurate, stable, and describes non-smooth phenomena. The main idea of the method is that classic discontinuous solutions correspond to the continuous surfaces in the space of jets - the so-called multi-valued solutions (Bocharov et al., Symmetries and conservation laws for differential equations of mathematical physics. American Mathematical Society, Providence, 1998). A mapping of multi-valued solutions from the jet space onto the plane of the independent variables is constructed. This mapping is not one-to-one, and its singular points form a curve on the plane of the independent variables, which is called the caustic. The real shock occurs at the points close to the caustic and is determined by the Rankine-Hugoniot conditions.

Development and application of accurate analytical models for single active electron potentials

NASA Astrophysics Data System (ADS)

Miller, Michelle; Jaron-Becker, Agnieszka; Becker, Andreas

2015-05-01

The single active electron (SAE) approximation is a theoretical model frequently employed to study scenarios in which inner-shell electrons may productively be treated as frozen spectators to a physical process of interest, and accurate analytical approximations for these potentials are sought as a useful simulation tool. Density function theory is often used to construct a SAE potential, requiring that a further approximation for the exchange correlation functional be enacted. In this study, we employ the Krieger, Li, and Iafrate (KLI) modification to the optimized-effective-potential (OEP) method to reduce the complexity of the problem to the straightforward solution of a system of linear equations through simple arguments regarding the behavior of the exchange-correlation potential in regions where a single orbital dominates. We employ this method for the solution of atomic and molecular potentials, and use the resultant curve to devise a systematic construction for highly accurate and useful analytical approximations for several systems. Supported by the U.S. Department of Energy (Grant No. DE-FG02-09ER16103), and the U.S. National Science Foundation (Graduate Research Fellowship, Grants No. PHY-1125844 and No. PHY-1068706).

NONLINEAR AND FIBER OPTICS: Self-similar solution obtained by self-focusing of annular laser beams

NASA Astrophysics Data System (ADS)

Azimov, B. S.; Platonenko, Viktor T.; Sagatov, M. M.

1991-03-01

A numerical modeling is reported of steady-state self-focusing of an annular beam with thin "walls." An approximate similar solution is found to describe well the relationships observed in the numerical experiment for a special selection of the input parameters of the beam. This solution is used to estimate the focal length. Such self-similar self-focusing is shown to affect the whole power of the beam.

Stresses in adhesively bonded joints - A closed-form solution

NASA Technical Reports Server (NTRS)

Delale, F.; Erdogan, F.; Aydinoglu, M. N.

1981-01-01

The general plane strain problem of adhesively bonded structures consisting of two different, orthotropic adherends is considered, under the assumption that adherend thicknesses are constant and small in relation to the lateral dimensions of the bonded region, so that they may be treated as plates. The problem is reduced to a system of differential equations for the adhesive stresses which is solved in closed form, with a single lap joint and a stiffened plate under various loading conditions being considered as examples. It is found that the plate theory used in the analysis not only predicts the correct trend for adhesive stresses but gives surprisingly accurate results, the solution being obtained by assuming linear stress-strain relations for the adhesive.

Indigenous technology development and standardization of the process for obtaining ready to use sterile sodium pertechnetate-Tc-99m solution from Geltech generator

PubMed Central

Sarkar, Sishir Kumar; Kothalkar, Chetan; Naskar, Prabhakar; Joshi, Sangeeta; Saraswathy, Padmanabhan; Dey, Arun Chandra; Vispute, Gunvant Leeladhar; Murhekar, Vishwas Vinayak; Pilkhwal, Neelam

2013-01-01

Purpose of the Study: The indigenous design and technology development for processing large scale zirconium molybdate-Mo-99 (ZrMo-99) Geltech generator was successfully commissioned in Board of Radiation and Isotope Technology (BRIT), India, in 2006. The generator production facility comprises of four shielded plant facilities equipped with tongs and special process gadgets amenable for remote operations for radiochemical processing of ZrMo-99 gel. Results: Over 2800 Geltech generators have been processed and supplied to user hospitals during the period 2006-2013. Geltech generator supplied by BRIT was initially not sterile. Simple elution of Tc-99m is performed by a sterile evacuated vial with sterile and pyrogen free 0.9% NaCl solution to obtain sodium (Tc-99m) pertechnetate solution. A special type online 0.22 μm membrane filter has been identified and adapted in Geltech generator. Conclusions: The online filtration of Tc-99m from Geltech generator; thus, provided sterile Tc-99m sodium pertechnetate solution. Generators assembled with modified filter assembly were supplied to local hospital in Mumbai Radiation Medicine Centre (RMC) and S.G.S. Medical College and KEM Hospital) and excellent performances were reported by users. PMID:24163509

1H NMR quantification in very dilute toxin solutions: application to anatoxin-a analysis.

PubMed

Dagnino, Denise; Schripsema, Jan

2005-08-01

A complete procedure is described for the extraction, detection and quantification of anatoxin-a in biological samples. Anatoxin-a is extracted from biomass by a routine acid base extraction. The extract is analysed by GC-MS, without the need of derivatization, with a detection limit of 0.5 ng. A method was developed for the accurate quantification of anatoxin-a in the standard solution to be used for the calibration of the GC analysis. 1H NMR allowed the accurate quantification of microgram quantities of anatoxin-a. The accurate quantification of compounds in standard solutions is rarely discussed, but for compounds like anatoxin-a (toxins with prices in the range of a million dollar a gram), of which generally only milligram quantities or less are available, this factor in the quantitative analysis is certainly not trivial. The method that was developed can easily be adapted for the accurate quantification of other toxins in very dilute solutions.

Diagnostic peritoneal lavage: volume of lavage effluent needed for accurate determination of a negative lavage.

PubMed

Sweeney, J F; Albrink, M H; Bischof, E; McAllister, E W; Rosemurgy, A S

1994-12-01

While the ability of diagnostic peritoneal lavage (DPL) to 'rule out' occult intra-abdominal injuries has been well established, the volume of lavage effluent necessary for accurate prediction of a negative lavage has not been determined. To address this, 60 injured adults with blunt (N = 45) or penetrating (N = 15) trauma undergoing DPL were evaluated prospectively through protocol. After infusion of 1l of Ringer's lactate solution, samples of lavage effluent were obtained at 100 cm3, 250 cm3, 500 cm3, and 759 cm3, and when no more effluent could be returned (final sample). DPL was considered negative if final sample RBC count was < or = 100,000/mm3 for blunt injury and < 50,000/mm3 for penetrating injury. The conclusion is that at 100 cm3 of lavage effluent returned, negative results are highly predictive of a negative DPL (98 per cent), though 250 cm3 of lavage effluent is required to predict a negative DPL uniformly (100 per cent).

Effects of Electronic-State-Dependent Solute Polarizability: Application to Solute-Pump/Solvent-Probe Spectra.

PubMed

Sun, Xiang; Ladanyi, Branka M; Stratt, Richard M

2015-07-23

Experimental studies of solvation dynamics in liquids invariably ask how changing a solute from its electronic ground state to an electronically excited state affects a solution's dynamics. With traditional time-dependent-fluorescence experiments, that means looking for the dynamical consequences of the concomitant change in solute-solvent potential energy. But if one follows the shift in the dynamics through its effects on the macroscopic polarizability, as recent solute-pump/solvent-probe spectra do, there is another effect of the electronic excitation that should be considered: the jump in the solute's own polarizability. We examine the spectroscopic consequences of this solute polarizability change in the classic example of the solvation dye coumarin 153 dissolved in acetonitrile. After demonstrating that standard quantum chemical methods can be used to construct accurate multisite models for the polarizabilities of ground- and excited-state solvation dyes, we show via simulation that this polarizability change acts as a contrast agent, significantly enhancing the observable differences in optical-Kerr spectra between ground- and excited-state solutions. A comparison of our results with experimental solute-pump/solvent-probe spectra supports our interpretation and modeling of this spectroscopy. We predict, in particular, that solute-pump/solvent-probe spectra should be sensitive to changes in both the solvent dynamics near the solute and the electronic-state-dependence of the solute's own rotational dynamics.

Quantitative Phase Microscopy for Accurate Characterization of Microlens Arrays

NASA Astrophysics Data System (ADS)

Grilli, Simonetta; Miccio, Lisa; Merola, Francesco; Finizio, Andrea; Paturzo, Melania; Coppola, Sara; Vespini, Veronica; Ferraro, Pietro

Microlens arrays are of fundamental importance in a wide variety of applications in optics and photonics. This chapter deals with an accurate digital holography-based characterization of both liquid and polymeric microlenses fabricated by an innovative pyro-electrowetting process. The actuation of liquid and polymeric films is obtained through the use of pyroelectric charges generated into polar dielectric lithium niobate crystals.

Estimating the solute transport parameters of the spatial fractional advection-dispersion equation using Bees Algorithm

NASA Astrophysics Data System (ADS)

Mehdinejadiani, Behrouz

2017-08-01

This study represents the first attempt to estimate the solute transport parameters of the spatial fractional advection-dispersion equation using Bees Algorithm. The numerical studies as well as the experimental studies were performed to certify the integrity of Bees Algorithm. The experimental ones were conducted in a sandbox for homogeneous and heterogeneous soils. A detailed comparative study was carried out between the results obtained from Bees Algorithm and those from Genetic Algorithm and LSQNONLIN routines in FracFit toolbox. The results indicated that, in general, the Bees Algorithm much more accurately appraised the sFADE parameters in comparison with Genetic Algorithm and LSQNONLIN, especially in the heterogeneous soil and for α values near to 1 in the numerical study. Also, the results obtained from Bees Algorithm were more reliable than those from Genetic Algorithm. The Bees Algorithm showed the relative similar performances for all cases, while the Genetic Algorithm and the LSQNONLIN yielded different performances for various cases. The performance of LSQNONLIN strongly depends on the initial guess values so that, compared to the Genetic Algorithm, it can more accurately estimate the sFADE parameters by taking into consideration the suitable initial guess values. To sum up, the Bees Algorithm was found to be very simple, robust and accurate approach to estimate the transport parameters of the spatial fractional advection-dispersion equation.

Estimating the solute transport parameters of the spatial fractional advection-dispersion equation using Bees Algorithm.

PubMed

Mehdinejadiani, Behrouz

2017-08-01

This study represents the first attempt to estimate the solute transport parameters of the spatial fractional advection-dispersion equation using Bees Algorithm. The numerical studies as well as the experimental studies were performed to certify the integrity of Bees Algorithm. The experimental ones were conducted in a sandbox for homogeneous and heterogeneous soils. A detailed comparative study was carried out between the results obtained from Bees Algorithm and those from Genetic Algorithm and LSQNONLIN routines in FracFit toolbox. The results indicated that, in general, the Bees Algorithm much more accurately appraised the sFADE parameters in comparison with Genetic Algorithm and LSQNONLIN, especially in the heterogeneous soil and for α values near to 1 in the numerical study. Also, the results obtained from Bees Algorithm were more reliable than those from Genetic Algorithm. The Bees Algorithm showed the relative similar performances for all cases, while the Genetic Algorithm and the LSQNONLIN yielded different performances for various cases. The performance of LSQNONLIN strongly depends on the initial guess values so that, compared to the Genetic Algorithm, it can more accurately estimate the sFADE parameters by taking into consideration the suitable initial guess values. To sum up, the Bees Algorithm was found to be very simple, robust and accurate approach to estimate the transport parameters of the spatial fractional advection-dispersion equation. Copyright © 2017 Elsevier B.V. All rights reserved.

Obtaining the Iodine Value of Various Oils via Bromination with Pyridinium Tribromide

ERIC Educational Resources Information Center

Simurdiak, Michael; Olukoga, Olushola; Hedberg, Kirk

2016-01-01

A laboratory exercise was devised that allows students to rapidly and fairly accurately determine the iodine value of oleic acid. This method utilizes the addition of elemental bromine to the unsaturated bonds in oleic acid, due to bromine's relatively fast reaction rate compared to that of the traditional Wijs solution method. This method also…

Accurate determination of non-metallic impurities in high purity tetramethylammonium hydroxide using inductively coupled plasma tandem mass spectrometry

NASA Astrophysics Data System (ADS)

Fu, Liang; Xie, Hualin; Shi, Shuyun; Chen, Xiaoqing

2018-06-01

The content of non-metallic impurities in high-purity tetramethylammonium hydroxide (HPTMAH) aqueous solution has an important influence on the yield, electrical properties and reliability of the integrated circuit during the process of chip etching and cleaning. Therefore, an efficient analytical method to directly quantify the content of non-metallic impurities in HPTMAH aqueous solutions is necessary. The present study was aimed to develop a novel method that can accurately determine seven non-metallic impurities (B, Si, P, S, Cl, As, and Se) in an aqueous solution of HPTMAH by inductively coupled plasma tandem mass spectrometry (ICP-MS/MS). The samples were measured using a direct injection method. In the MS/MS mode, oxygen and hydrogen were used as reaction gases in the octopole reaction system (ORS) to eliminate mass spectral interferences during the analytical process. The detection limits of B, Si, P, S, Cl, As, and Se were 0.31, 0.48, 0.051, 0.27, 3.10, 0.008, and 0.005 μg L-1, respectively. The samples were analyzed by the developed method and the sector field inductively coupled plasma mass spectrometry (SF-ICP-MS) was used for contrastive analysis. The values of these seven elements measured using ICP-MS/MS were consistent with those measured by SF-ICP-MS. The proposed method can be utilized to analyze non-metallic impurities in HPTMAH aqueous solution. Table S2 Multiple potential interferences on the analytes. Table S3 Parameters of calibration curve and the detection limit (DL). Table S4 Results obtained for 25% concentration high-purity grade TMAH aqueous solution samples (μg L-1, mean ± standard deviation, n = 10).

Contact solution algorithms

NASA Technical Reports Server (NTRS)

Tielking, John T.

1989-01-01

Two algorithms for obtaining static contact solutions are described in this presentation. Although they were derived for contact problems involving specific structures (a tire and a solid rubber cylinder), they are sufficiently general to be applied to other shell-of-revolution and solid-body contact problems. The shell-of-revolution contact algorithm is a method of obtaining a point load influence coefficient matrix for the portion of shell surface that is expected to carry a contact load. If the shell is sufficiently linear with respect to contact loading, a single influence coefficient matrix can be used to obtain a good approximation of the contact pressure distribution. Otherwise, the matrix will be updated to reflect nonlinear load-deflection behavior. The solid-body contact algorithm utilizes a Lagrange multiplier to include the contact constraint in a potential energy functional. The solution is found by applying the principle of minimum potential energy. The Lagrange multiplier is identified as the contact load resultant for a specific deflection. At present, only frictionless contact solutions have been obtained with these algorithms. A sliding tread element has been developed to calculate friction shear force in the contact region of the rolling shell-of-revolution tire model.

Raman spectroscopy for highly accurate estimation of the age of refrigerated porcine muscle

NASA Astrophysics Data System (ADS)

Timinis, Constantinos; Pitris, Costas

2016-03-01

The high water content of meat, combined with all the nutrients it contains, make it vulnerable to spoilage at all stages of production and storage even when refrigerated at 5 °C. A non-destructive and in situ tool for meat sample testing, which could provide an accurate indication of the storage time of meat, would be very useful for the control of meat quality as well as for consumer safety. The proposed solution is based on Raman spectroscopy which is non-invasive and can be applied in situ. For the purposes of this project, 42 meat samples from 14 animals were obtained and three Raman spectra per sample were collected every two days for two weeks. The spectra were subsequently processed and the sample age was calculated using a set of linear differential equations. In addition, the samples were classified in categories corresponding to the age in 2-day steps (i.e., 0, 2, 4, 6, 8, 10, 12 or 14 days old), using linear discriminant analysis and cross-validation. Contrary to other studies, where the samples were simply grouped into two categories (higher or lower quality, suitable or unsuitable for human consumption, etc.), in this study, the age was predicted with a mean error of ~ 1 day (20%) or classified, in 2-day steps, with 100% accuracy. Although Raman spectroscopy has been used in the past for the analysis of meat samples, the proposed methodology has resulted in a prediction of the sample age far more accurately than any report in the literature.

Solutions to horava gravity.

PubMed

Lü, H; Mei, Jianwei; Pope, C N

2009-08-28

Recently Horava proposed a nonrelativistic renormalizable theory of gravitation, which reduces to Einstein's general relativity at large distances, and that may provide a candidate for a UV completion of Einstein's theory. In this Letter, we derive the full set of equations of motion, and then we obtain spherically symmetric solutions and discuss their properties. We also obtain solutions for the Friedmann-Lemaître-Robertson-Walker cosmological metric.

High Order Schemes in Bats-R-US for Faster and More Accurate Predictions

NASA Astrophysics Data System (ADS)

Chen, Y.; Toth, G.; Gombosi, T. I.

2014-12-01

BATS-R-US is a widely used global magnetohydrodynamics model that originally employed second order accurate TVD schemes combined with block based Adaptive Mesh Refinement (AMR) to achieve high resolution in the regions of interest. In the last years we have implemented fifth order accurate finite difference schemes CWENO5 and MP5 for uniform Cartesian grids. Now the high order schemes have been extended to generalized coordinates, including spherical grids and also to the non-uniform AMR grids including dynamic regridding. We present numerical tests that verify the preservation of free-stream solution and high-order accuracy as well as robust oscillation-free behavior near discontinuities. We apply the new high order accurate schemes to both heliospheric and magnetospheric simulations and show that it is robust and can achieve the same accuracy as the second order scheme with much less computational resources. This is especially important for space weather prediction that requires faster than real time code execution.

Identifying solutions to medication adherence in the visually impaired elderly.

PubMed

Smith, Miranda; Bailey, Trista

2014-02-01

Adults older than 65 years of age with vision impairment are more likely to have difficulty managing medications compared with people having normal vision. This patient population has difficulty reading medication information and may take the wrong medication or incorrect doses of medication, resulting in serious consequences, including overdose or inadequate treatment of health problems. Visually impaired patients report increased anxiety related to medication management and must rely on others to obtain necessary drug information. Pharmacists have a unique opportunity to pursue accurate medication adherence in this special population. This article reviews literature illustrating how severe medication mismanagement can occur in the visually impaired elderly and presents resources and solutions for pharmacists to take a larger role in adherence management in this population.

Accurate mass measurement by matrix-assisted laser desorption/ionisation time-of-flight mass spectrometry. I. Measurement of positive radical ions using porphyrin standard reference materials.

PubMed

Griffiths, Nia W; Wyatt, Mark F; Kean, Suzanna D; Graham, Andrew E; Stein, Bridget K; Brenton, A Gareth

2010-06-15

A method for the accurate mass measurement of positive radical ions by matrix-assisted laser desorption/ionisation time-of-flight mass spectrometry (MALDI-TOFMS) is described. Initial use of a conjugated oligomeric calibration material was rejected in favour of a series of meso-tetraalkyl/tetraalkylaryl-functionalised porphyrins, from which the two calibrants required for a particular accurate mass measurement were chosen. While all measurements of monoisotopic species were within +/-5 ppm, and the method was rigorously validated using chemometrics, mean values of five measurements were used for extra confidence in the generation of potential elemental formulae. Potential difficulties encountered when measuring compounds containing multi-isotopic elements are discussed, where the monoisotopic peak is no longer the lowest mass peak, and a simple mass-correction solution can be applied. The method requires no significant expertise to implement, but care and attention is required to obtain valid measurements. The method is operationally simple and will prove useful to the analytical chemistry community. Copyright (c) 2010 John Wiley & Sons, Ltd.

E-referral Solutions: Successful Experiences, Key Features and Challenges- a Systematic Review.

PubMed

Naseriasl, Mansour; Adham, Davoud; Janati, Ali

2015-06-01

around the world health systems constantly face increasing pressures which arise from many factors, such as an ageing population, patients and providers demands for equipment's and services. In order to respond these challenges and reduction of health system's transactional costs, referral solutions are considered as a key factor. This study was carried out to identify referral solutions that have had successes. relevant studies identified using keywords of referrals, consultation, referral system, referral model, referral project, electronic referral, electronic booking, health system, healthcare, health service and medical care. These searches were conducted using PubMed, ProQuest, Google Scholar, Scopus, Emerald, Web of Knowledge, Springer, Science direct, Mosby's index, SID, Medlib and Iran Doc data bases. 4306 initial articles were obtained and refined step by step. Finally, 27 articles met the inclusion criteria. we identified seventeen e-referral systems developed in UK, Norway, Finland, Netherlands, Denmark, Scotland, New Zealand, Canada, Australia, and U.S. Implemented solutions had variant degrees of successes such as improved access to specialist care, reduced wait times, timeliness and quality of referral communication, accurate health information transfer and integration of health centers and services. each one of referral solutions has both positive and changeable aspects that should be addressed according to sociotechnical conditions. These solutions are mainly formed in a small and localized manner.

The solubility and activity coefficient of oxygen in salt solutions and brines

NASA Astrophysics Data System (ADS)

Clegg, Simon L.; Brimblecombe, Peter

1990-12-01

Molal oxygen activity coefficients ( γO2) in aqueous salt solutions from 0-100°C have been calculated from O 2 solubility data and established Henry's law constants. Pitzer specific interaction model parameters λO2c, λO2a and ζO2ca have been determined for the following ions: H +, NH +4 Li +, Na +, Rb +, Cs +, Mg 2+, Ca 2+, Ba 2+, Al 3+, OH -, Cl -, Br -, I -, NO -3, SO 2-3, SO 2-4, HCO 3-, CO 32- and PO 3-4. Results confirm that the effect of individual ions on In ( γO2) is additive. Model calculations of γO2 in seawater agree with experimentally derived values at normal salinities to within 0.2% at 298 K and 0.65% at 273 K. Additional data for brines of seawater composition enable the model to be used to represent γO2 empirically to a salinity of 255 S%. The model has thus far only been parameterised from measurements for single salt solutions. Comparisons with experimental data for brines suggest that additional model parameters, obtained from ternary solution data, will be required for accurate representation of γO2 in mixed salt solutions above about 5 mol kg -1 total ion concentration.

Accurate upwind methods for the Euler equations

NASA Technical Reports Server (NTRS)

Huynh, Hung T.

1993-01-01

A new class of piecewise linear methods for the numerical solution of the one-dimensional Euler equations of gas dynamics is presented. These methods are uniformly second-order accurate, and can be considered as extensions of Godunov's scheme. With an appropriate definition of monotonicity preservation for the case of linear convection, it can be shown that they preserve monotonicity. Similar to Van Leer's MUSCL scheme, they consist of two key steps: a reconstruction step followed by an upwind step. For the reconstruction step, a monotonicity constraint that preserves uniform second-order accuracy is introduced. Computational efficiency is enhanced by devising a criterion that detects the 'smooth' part of the data where the constraint is redundant. The concept and coding of the constraint are simplified by the use of the median function. A slope steepening technique, which has no effect at smooth regions and can resolve a contact discontinuity in four cells, is described. As for the upwind step, existing and new methods are applied in a manner slightly different from those in the literature. These methods are derived by approximating the Euler equations via linearization and diagonalization. At a 'smooth' interface, Harten, Lax, and Van Leer's one intermediate state model is employed. A modification for this model that can resolve contact discontinuities is presented. Near a discontinuity, either this modified model or a more accurate one, namely, Roe's flux-difference splitting. is used. The current presentation of Roe's method, via the conceptually simple flux-vector splitting, not only establishes a connection between the two splittings, but also leads to an admissibility correction with no conditional statement, and an efficient approximation to Osher's approximate Riemann solver. These reconstruction and upwind steps result in schemes that are uniformly second-order accurate and economical at smooth regions, and yield high resolution at discontinuities.

Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: polyampholyte and polyelectrolyte solutions.

PubMed

Jiang, Hao; Adidharma, Hertanto

2014-11-07

The thermodynamic modeling of flexible charged hard-sphere chains representing polyampholyte or polyelectrolyte molecules in solution is considered. The excess Helmholtz energy and osmotic coefficients of solutions containing short polyampholyte and the osmotic coefficients of solutions containing short polyelectrolytes are determined by performing canonical and isobaric-isothermal Monte Carlo simulations. A new equation of state based on the thermodynamic perturbation theory is also proposed for flexible charged hard-sphere chains. For the modeling of such chains, the use of solely the structure information of monomer fluid for calculating the chain contribution is found to be insufficient and more detailed structure information must therefore be considered. Two approaches, i.e., the dimer and dimer-monomer approaches, are explored to obtain the contribution of the chain formation to the Helmholtz energy. By comparing with the simulation results, the equation of state with either the dimer or dimer-monomer approach accurately predicts the excess Helmholtz energy and osmotic coefficients of polyampholyte and polyelectrolyte solutions except at very low density. It also well captures the effect of temperature on the thermodynamic properties of these solutions.

Accurate beacon positioning method for satellite-to-ground optical communication.

PubMed

Wang, Qiang; Tong, Ling; Yu, Siyuan; Tan, Liying; Ma, Jing

2017-12-11

In satellite laser communication systems, accurate positioning of the beacon is essential for establishing a steady laser communication link. For satellite-to-ground optical communication, the main influencing factors on the acquisition of the beacon are background noise and atmospheric turbulence. In this paper, we consider the influence of background noise and atmospheric turbulence on the beacon in satellite-to-ground optical communication, and propose a new locating algorithm for the beacon, which takes the correlation coefficient obtained by curve fitting for image data as weights. By performing a long distance laser communication experiment (11.16 km), we verified the feasibility of this method. Both simulation and experiment showed that the new algorithm can accurately obtain the position of the centroid of beacon. Furthermore, for the distortion of the light spot through atmospheric turbulence, the locating accuracy of the new algorithm was 50% higher than that of the conventional gray centroid algorithm. This new approach will be beneficial for the design of satellite-to ground optical communication systems.

A solution to the Navier-Stokes equations based upon the Newton Kantorovich method

NASA Technical Reports Server (NTRS)

Davis, J. E.; Gabrielsen, R. E.; Mehta, U. B.

1977-01-01

An implicit finite difference scheme based on the Newton-Kantorovich technique was developed for the numerical solution of the nonsteady, incompressible, two-dimensional Navier-Stokes equations in conservation-law form. The algorithm was second-order-time accurate, noniterative with regard to the nonlinear terms in the vorticity transport equation except at the earliest few time steps, and spatially factored. Numerical results were obtained with the technique for a circular cylinder at Reynolds number 15. Results indicate that the technique is in excellent agreement with other numerical techniques for all geometries and Reynolds numbers investigated, and indicates a potential for significant reduction in computation time over current iterative techniques.

Computer simulations of alkali-acetate solutions: Accuracy of the forcefields in difference concentrations

NASA Astrophysics Data System (ADS)

Ahlstrand, Emma; Zukerman Schpector, Julio; Friedman, Ran

2017-11-01

When proteins are solvated in electrolyte solutions that contain alkali ions, the ions interact mostly with carboxylates on the protein surface. Correctly accounting for alkali-carboxylate interactions is thus important for realistic simulations of proteins. Acetates are the simplest carboxylates that are amphipathic, and experimental data for alkali acetate solutions are available and can be compared with observables obtained from simulations. We carried out molecular dynamics simulations of alkali acetate solutions using polarizable and non-polarizable forcefields and examined the ion-acetate interactions. In particular, activity coefficients and association constants were studied in a range of concentrations (0.03, 0.1, and 1M). In addition, quantum-mechanics (QM) based energy decomposition analysis was performed in order to estimate the contribution of polarization, electrostatics, dispersion, and QM (non-classical) effects on the cation-acetate and cation-water interactions. Simulations of Li-acetate solutions in general overestimated the binding of Li+ and acetates. In lower concentrations, the activity coefficients of alkali-acetate solutions were too high, which is suggested to be due to the simulation protocol and not the forcefields. Energy decomposition analysis suggested that improvement of the forcefield parameters to enable accurate simulations of Li-acetate solutions can be achieved but may require the use of a polarizable forcefield. Importantly, simulations with some ion parameters could not reproduce the correct ion-oxygen distances, which calls for caution in the choice of ion parameters when protein simulations are performed in electrolyte solutions.

Comparison of shock structure solutions using independent continuum and kinetic theory approaches

NASA Technical Reports Server (NTRS)

Fiscko, Kurt A.; Chapman, Dean R.

1988-01-01

A vehicle traversing the atmosphere will experience flight regimes at high altitudes in which the thickness of a hypersonic shock wave is not small compared to the shock standoff distance from the hard body. When this occurs, it is essential to compute accurate flow field solutions within the shock structure. In this paper, one-dimensional shock structure is investigated for various monatomic gases from Mach 1.4 to Mach 35. Kinetic theory solutions are computed using the Direct Simulation Monte Carlo method. Steady-state solutions of the Navier-Stokes equations and of a slightly truncated form of the Burnett equations are determined by relaxation to a steady state of the time-dependent continuum equations. Monte Carlo results are in excellent agreement with published experimental data and are used as bases of comparison for continuum solutions. For a Maxwellian gas, the truncated Burnett equations are shown to produce far more accurate solutions of shock structure than the Navier-Stokes equations.

Radiation boundary condition and anisotropy correction for finite difference solutions of the Helmholtz equation

NASA Technical Reports Server (NTRS)

Tam, Christopher K. W.; Webb, Jay C.

1994-01-01

In this paper finite-difference solutions of the Helmholtz equation in an open domain are considered. By using a second-order central difference scheme and the Bayliss-Turkel radiation boundary condition, reasonably accurate solutions can be obtained when the number of grid points per acoustic wavelength used is large. However, when a smaller number of grid points per wavelength is used excessive reflections occur which tend to overwhelm the computed solutions. Excessive reflections are due to the incompability between the governing finite difference equation and the Bayliss-Turkel radiation boundary condition. The Bayliss-Turkel radiation boundary condition was developed from the asymptotic solution of the partial differential equation. To obtain compatibility, the radiation boundary condition should be constructed from the asymptotic solution of the finite difference equation instead. Examples are provided using the improved radiation boundary condition based on the asymptotic solution of the governing finite difference equation. The computed results are free of reflections even when only five grid points per wavelength are used. The improved radiation boundary condition has also been tested for problems with complex acoustic sources and sources embedded in a uniform mean flow. The present method of developing a radiation boundary condition is also applicable to higher order finite difference schemes. In all these cases no reflected waves could be detected. The use of finite difference approximation inevita bly introduces anisotropy into the governing field equation. The effect of anisotropy is to distort the directional distribution of the amplitude and phase of the computed solution. It can be quite large when the number of grid points per wavelength used in the computation is small. A way to correct this effect is proposed. The correction factor developed from the asymptotic solutions is source independent and, hence, can be determined once and for all. The

Paramaterization of a coarse-grained model for linear alkylbenzene sulfonate surfactants and molecular dynamics studies of their self-assembly in aqueous solution

NASA Astrophysics Data System (ADS)

He, Xibing; Shinoda, Wataru; DeVane, Russell; Anderson, Kelly L.; Klein, Michael L.

2010-02-01

A coarse-grained (CG) forcefield for linear alkylbenzene sulfonates (LAS) was systematically parameterized. Thermodynamic data from experiments and structural data obtained from all-atom molecular dynamics were used as targets to parameterize CG potentials for the bonded and non-bonded interactions. The added computational efficiency permits one to employ computer simulation to probe the self-assembly of LAS aqueous solutions into different morphologies starting from a random configuration. The present CG model is shown to accurately reproduce the phase behavior of solutions of pure isomers of sodium dodecylbenzene sulfonate, despite the fact that phase behavior was not directly taken into account in the forcefield parameterization.

Catalyzing Novel Approaches to Rapid, Accurate, and Affordable Early Cancer Detection.

PubMed

Dhar, Asif; Meagher, Beth; Ryscavage, Andrew

Inspired by the Cancer Moonshot, a dedicated team of professionals worked with leaders across the cancer ecosystem to look for an opportunity to radically reduce cancer mortality globally by focusing on early cancer detection. After an initial survey of cancer innovation, progress, and pitfalls, the team believed that if new rapid, affordable, and accurate early detection solutions were appropriately brought to market, it would be possible to intervene earlier when cancer is most treatable.An extensive process began, informed by dozens of experts in the cancer ecosystem. The Cancer XPRIZE team designed a prize competition where "the winning team will develop a means to rapidly, accurately, and affordably screen for early cancers where intervention can reduce human suffering."The following outlines the Cancer XPRIZE's experience using a powerful approach-the radical prize design-to catch more cancers in time to make a difference saving lives, dollars, and suffering.

Eulerian Lagrangian Adaptive Fup Collocation Method for solving the conservative solute transport in heterogeneous porous media

NASA Astrophysics Data System (ADS)

Gotovac, Hrvoje; Srzic, Veljko

2014-05-01

linear system on adaptive grid because each Fup coefficient is obtained by predefined formulas equalizing Fup expansion around corresponding collocation point and particular collocation operator based on few surrounding solution values. Furthermore, each Fup coefficient can be obtained independently which is perfectly suited for parallel processing. Adaptive grid in each time step is obtained from solution of the last time step or initial conditions and advective Lagrangian step in the current time step according to the velocity field and continuous streamlines. On the other side, we implement explicit stabilized routine SERK2 for dispersive Eulerian part of solution in the current time step on obtained spatial adaptive grid. Overall adaptive concept does not require the solving of large linear systems for the spatial and temporal approximation of conservative transport. Also, this new Eulerian-Lagrangian-Collocation scheme resolves all mentioned numerical problems due to its adaptive nature and ability to control numerical errors in space and time. Proposed method solves advection in Lagrangian way eliminating problems in Eulerian methods, while optimal collocation grid efficiently describes solution and boundary conditions eliminating usage of large number of particles and other problems in Lagrangian methods. Finally, numerical tests show that this approach enables not only accurate velocity field, but also conservative transport even in highly heterogeneous porous media resolving all spatial and temporal scales of concentration field.

Fast and Accurate Construction of Ultra-Dense Consensus Genetic Maps Using Evolution Strategy Optimization

PubMed Central

Mester, David; Ronin, Yefim; Schnable, Patrick; Aluru, Srinivas; Korol, Abraham

2015-01-01

Our aim was to develop a fast and accurate algorithm for constructing consensus genetic maps for chip-based SNP genotyping data with a high proportion of shared markers between mapping populations. Chip-based genotyping of SNP markers allows producing high-density genetic maps with a relatively standardized set of marker loci for different mapping populations. The availability of a standard high-throughput mapping platform simplifies consensus analysis by ignoring unique markers at the stage of consensus mapping thereby reducing mathematical complicity of the problem and in turn analyzing bigger size mapping data using global optimization criteria instead of local ones. Our three-phase analytical scheme includes automatic selection of ~100-300 of the most informative (resolvable by recombination) markers per linkage group, building a stable skeletal marker order for each data set and its verification using jackknife re-sampling, and consensus mapping analysis based on global optimization criterion. A novel Evolution Strategy optimization algorithm with a global optimization criterion presented in this paper is able to generate high quality, ultra-dense consensus maps, with many thousands of markers per genome. This algorithm utilizes "potentially good orders" in the initial solution and in the new mutation procedures that generate trial solutions, enabling to obtain a consensus order in reasonable time. The developed algorithm, tested on a wide range of simulated data and real world data (Arabidopsis), outperformed two tested state-of-the-art algorithms by mapping accuracy and computation time. PMID:25867943

Reliability of cystometrically obtained intravesical pressures in patients with neurogenic bladders.

PubMed

Hess, Marika J; Lim, Lance; Yalla, Subbarao V

2002-01-01

Urodynamic studies in patients with neurogenic bladder detect and categorize neurourodynamic states, identify the risk for urologic sequelae, and determine the necessity for interventions. Because urodynamic studies serves as a prognostic indicator and guides patient management, pressure measurements during the study must accurately represent bladder function under physiologic conditions. Because nonphysiologic bladder filling used during conventional urodynamic studies may alter the bladder's accommodative properties, we studied how closely the intravesical pressures obtained before filling cystometry resembled those obtained during the filling phase of the cystometrogram. Twenty-two patients (21 men, 1 woman) with neurogenic bladders underwent standard urodynamic studies. A 16F triple-lumen catheter was inserted into the bladder, and the intravesical pressures were recorded (physiologic volume-specific pressures, PVSP). After emptying the bladder, an equal volume of normal saline solution was reinfused, and the pressures were recorded again (cystometric volume-specific pressure, CVSP). All patients underwent routine fluoroscopically assisted urodynamic testing. The PVSP and the CVSP were compared using the Wilcoxon signed ranks test. P value of .05 was significant. The mean PVSP was 14.5 cmH2O (range, 4-42 cmH2O) and mean CVSP was 20.6 cmH2O (range, 6-70 cmH2O). The CVSP was significantly higher than the PVSP (P = .01). Filling pressures during cystometry (CVSP) were significantly higher than the pressures measured at rest (PVSP). This study also suggests a strong correlation between PVSP and CVSP.

The exact solutions and approximate analytic solutions of the (2 + 1)-dimensional KP equation based on symmetry method.

PubMed

Gai, Litao; Bilige, Sudao; Jie, Yingmo

2016-01-01

In this paper, we successfully obtained the exact solutions and the approximate analytic solutions of the (2 + 1)-dimensional KP equation based on the Lie symmetry, the extended tanh method and the homotopy perturbation method. In first part, we obtained the symmetries of the (2 + 1)-dimensional KP equation based on the Wu-differential characteristic set algorithm and reduced it. In the second part, we constructed the abundant exact travelling wave solutions by using the extended tanh method. These solutions are expressed by the hyperbolic functions, the trigonometric functions and the rational functions respectively. It should be noted that when the parameters are taken as special values, some solitary wave solutions are derived from the hyperbolic function solutions. Finally, we apply the homotopy perturbation method to obtain the approximate analytic solutions based on four kinds of initial conditions.

Quantitative Characterization of Magnetic Mobility of Nanoparticle in Solution-Based Condition.

PubMed

Rodoplu, Didem; Boyaci, Ismail H; Bozkurt, Akif G; Eksi, Haslet; Zengin, Adem; Tamer, Ugur; Aydogan, Nihal; Ozcan, Sadan; Tugcu-Demiröz, Fatmanur

2015-01-01

Magnetic nanoparticles are considered as the ideal substrate to selectively isolate target molecules or organisms from sample solutions in a wide variety of applications including bioassays, bioimaging and environmental chemistry. The broad array of these applications in fields requires the accurate magnetic characterization of nanoparticles for a variety of solution based-conditions. Because the freshly synthesized magnetic nanoparticles demonstrated a perfect magnetization value in solid form, they exhibited a different magnetic behavior in solution. Here, we present simple quantitative method for the measurement of magnetic mobility of nanoparticles in solution-based condition. Magnetic mobility of the nanoparticles was quantified with initial mobility of the particles using UV-vis absorbance spectroscopy in water, ethanol and MES buffer. We demonstrated the efficacy of this method through a systematic characterization of four different core-shell structures magnetic nanoparticles over three different surface modifications. The solid nanoparticles were characterized using transmission electron microscopy (TEM), X-ray diffraction (XRD) and saturation magnetization (Ms). The surfaces of the nanoparticles were functionalized with 11-mercaptoundecanoic acid and bovine serum albumin BSA was selected as biomaterial. The effect of the surface modification and solution media on the stability of the nanoparticles was monitored by zeta potentials and hydrodynamic diameters of the nanoparticles. Results obtained from the mobility experiments indicate that the initial mobility was altered with solution media, surface functionalization, size and shape of the magnetic nanoparticle. The proposed method easily determines the interactions between the magnetic nanoparticles and their surrounding biological media, the magnetophoretic responsiveness of nanoparticles and the initial mobilities of the nanoparticles.

The role of chemistry and pH of solid surfaces for specific adsorption of biomolecules in solution--accurate computational models and experiment.

PubMed

Heinz, Hendrik

2014-06-18

Adsorption of biomolecules and polymers to inorganic nanostructures plays a major role in the design of novel materials and therapeutics. The behavior of flexible molecules on solid surfaces at a scale of 1-1000 nm remains difficult and expensive to monitor using current laboratory techniques, while playing a critical role in energy conversion and composite materials as well as in understanding the origin of diseases. Approaches to implement key surface features and pH in molecular models of solids are explained, and distinct mechanisms of peptide recognition on metal nanostructures, silica and apatite surfaces in solution are described as illustrative examples. The influence of surface energies, specific surface features and protonation states on the structure of aqueous interfaces and selective biomolecular adsorption is found to be critical, comparable to the well-known influence of the charge state and pH of proteins and surfactants on their conformations and assembly. The representation of such details in molecular models according to experimental data and available chemical knowledge enables accurate simulations of unknown complex interfaces in atomic resolution in quantitative agreement with independent experimental measurements. In this context, the benefits of a uniform force field for all material classes and of a mineral surface structure database are discussed.

Accuracy of AFM force distance curves via direct solution of the Euler-Bernoulli equation

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

Eppell, Steven J., E-mail: steven.eppell@case.edu; Liu, Yehe; Zypman, Fredy R.

2016-03-15

In an effort to improve the accuracy of force-separation curves obtained from atomic force microscope data, we compare force-separation curves computed using two methods to solve the Euler-Bernoulli equation. A recently introduced method using a direct sequential forward solution, Causal Time-Domain Analysis, is compared against a previously introduced Tikhonov Regularization method. Using the direct solution as a benchmark, it is found that the regularization technique is unable to reproduce accurate curve shapes. Using L-curve analysis and adjusting the regularization parameter, λ, to match either the depth or the full width at half maximum of the force curves, the two techniquesmore » are contrasted. Matched depths result in full width at half maxima that are off by an average of 27% and matched full width at half maxima produce depths that are off by an average of 109%.« less

Solution of linear systems by a singular perturbation technique

NASA Technical Reports Server (NTRS)

Ardema, M. D.

1976-01-01

An approximate solution is obtained for a singularly perturbed system of initial valued, time invariant, linear differential equations with multiple boundary layers. Conditions are stated under which the approximate solution converges uniformly to the exact solution as the perturbation parameter tends to zero. The solution is obtained by the method of matched asymptotic expansions. Use of the results for obtaining approximate solutions of general linear systems is discussed. An example is considered to illustrate the method and it is shown that the formulas derived give a readily computed uniform approximation.

Multiresolution strategies for the numerical solution of optimal control problems

NASA Astrophysics Data System (ADS)

Jain, Sachin

There exist many numerical techniques for solving optimal control problems but less work has been done in the field of making these algorithms run faster and more robustly. The main motivation of this work is to solve optimal control problems accurately in a fast and efficient way. Optimal control problems are often characterized by discontinuities or switchings in the control variables. One way of accurately capturing the irregularities in the solution is to use a high resolution (dense) uniform grid. This requires a large amount of computational resources both in terms of CPU time and memory. Hence, in order to accurately capture any irregularities in the solution using a few computational resources, one can refine the mesh locally in the region close to an irregularity instead of refining the mesh uniformly over the whole domain. Therefore, a novel multiresolution scheme for data compression has been designed which is shown to outperform similar data compression schemes. Specifically, we have shown that the proposed approach results in fewer grid points in the grid compared to a common multiresolution data compression scheme. The validity of the proposed mesh refinement algorithm has been verified by solving several challenging initial-boundary value problems for evolution equations in 1D. The examples have demonstrated the stability and robustness of the proposed algorithm. The algorithm adapted dynamically to any existing or emerging irregularities in the solution by automatically allocating more grid points to the region where the solution exhibited sharp features and fewer points to the region where the solution was smooth. Thereby, the computational time and memory usage has been reduced significantly, while maintaining an accuracy equivalent to the one obtained using a fine uniform mesh. Next, a direct multiresolution-based approach for solving trajectory optimization problems is developed. The original optimal control problem is transcribed into a

Developments toward more accurate molecular modeling of liquids

NASA Astrophysics Data System (ADS)

Evans, Tom J.

2000-12-01

The general goal of this research has been to improve upon existing combined quantum mechanics/molecular mechanics (QM/MM) methodologies. Error weighting functions have been introduced into the perturbative Monte Carlo (PMC) method for use with QM/MM. The PMC approach, introduced earlier, provides a means to reduce the number of full self-consistent field (SCF) calculations in simulations using the QM/MM potential by evoking perturbation theory to calculate energy changes due to displacements of a MM molecule. This will allow the ab initio QM/MM approach to be applied to systems that require more advanced, computationally demanding treatments of the QM and/or MM regions. Efforts have also been made to improve the accuracy of the representation of the solvent molecules usually represented by MM force fields. Results from an investigation of the applicability of the embedded density functional theory (EDFT) for studying physical properties of solutions will be presented. In this approach, the solute wavefunction is solved self- consistently in the field of individually frozen electron-density solvent molecules. To test its accuracy, the potential curves for interactions between Li+, Cl- and H2O with a single frozen-density H 2O molecule in different orientations have been calculated. With the development of the more sophisticated effective fragment potential (EFP) representation of solvent molecules, a QM/EFP technique was created. This hybrid QM/EFP approach was used to investigate the solvation of Li + by small clusters of water, as a test case for larger ionic dusters. The EFP appears to provide an accurate representation of the strong interactions that exist between Li+ and H2O. With the QM/EFP methodology comes an increased computational expense, resulting in an even greater need to rely on the PMC approach. However, while including the PMC into the hybrid QM/EFP technique, it was discovered that the previous implementation of the PMC was done incorrectly

Radiometrically accurate scene-based nonuniformity correction for array sensors.

PubMed

Ratliff, Bradley M; Hayat, Majeed M; Tyo, J Scott

2003-10-01

A novel radiometrically accurate scene-based nonuniformity correction (NUC) algorithm is described. The technique combines absolute calibration with a recently reported algebraic scene-based NUC algorithm. The technique is based on the following principle: First, detectors that are along the perimeter of the focal-plane array are absolutely calibrated; then the calibration is transported to the remaining uncalibrated interior detectors through the application of the algebraic scene-based algorithm, which utilizes pairs of image frames exhibiting arbitrary global motion. The key advantage of this technique is that it can obtain radiometric accuracy during NUC without disrupting camera operation. Accurate estimates of the bias nonuniformity can be achieved with relatively few frames, which can be fewer than ten frame pairs. Advantages of this technique are discussed, and a thorough performance analysis is presented with use of simulated and real infrared imagery.

A time accurate finite volume high resolution scheme for three dimensional Navier-Stokes equations

NASA Technical Reports Server (NTRS)

Liou, Meng-Sing; Hsu, Andrew T.

1989-01-01

A time accurate, three-dimensional, finite volume, high resolution scheme for solving the compressible full Navier-Stokes equations is presented. The present derivation is based on the upwind split formulas, specifically with the application of Roe's (1981) flux difference splitting. A high-order accurate (up to the third order) upwind interpolation formula for the inviscid terms is derived to account for nonuniform meshes. For the viscous terms, discretizations consistent with the finite volume concept are described. A variant of second-order time accurate method is proposed that utilizes identical procedures in both the predictor and corrector steps. Avoiding the definition of midpoint gives a consistent and easy procedure, in the framework of finite volume discretization, for treating viscous transport terms in the curvilinear coordinates. For the boundary cells, a new treatment is introduced that not only avoids the use of 'ghost cells' and the associated problems, but also satisfies the tangency conditions exactly and allows easy definition of viscous transport terms at the first interface next to the boundary cells. Numerical tests of steady and unsteady high speed flows show that the present scheme gives accurate solutions.

Accurate documentation in cultural heritage by merging TLS and high-resolution photogrammetric data

NASA Astrophysics Data System (ADS)

Grussenmeyer, Pierre; Alby, Emmanuel; Assali, Pierre; Poitevin, Valentin; Hullo, Jean-François; Smigiel, Eddie

2011-07-01

Several recording techniques are used together in Cultural Heritage Documentation projects. The main purpose of the documentation and conservation works is usually to generate geometric and photorealistic 3D models for both accurate reconstruction and visualization purposes. The recording approach discussed in this paper is based on the combination of photogrammetric dense matching and Terrestrial Laser Scanning (TLS) techniques. Both techniques have pros and cons, and criteria as geometry, texture, accuracy, resolution, recording and processing time are often compared. TLS techniques (time of flight or phase shift systems) are often used for the recording of large and complex objects or sites. Point cloud generation from images by dense stereo or multi-image matching can be used as an alternative or a complementary method to TLS. Compared to TLS, the photogrammetric solution is a low cost one as the acquisition system is limited to a digital camera and a few accessories only. Indeed, the stereo matching process offers a cheap, flexible and accurate solution to get 3D point clouds and textured models. The calibration of the camera allows the processing of distortion free images, accurate orientation of the images, and matching at the subpixel level. The main advantage of this photogrammetric methodology is to get at the same time a point cloud (the resolution depends on the size of the pixel on the object), and therefore an accurate meshed object with its texture. After the matching and processing steps, we can use the resulting data in much the same way as a TLS point cloud, but with really better raster information for textures. The paper will address the automation of recording and processing steps, the assessment of the results, and the deliverables (e.g. PDF-3D files). Visualization aspects of the final 3D models are presented. Two case studies with merged photogrammetric and TLS data are finally presented: - The Gallo-roman Theatre of Mandeure, France); - The

Effects of Pisha sandstone content on solute transport in a sandy soil.

PubMed

Zhen, Qing; Zheng, Jiyong; He, Honghua; Han, Fengpeng; Zhang, Xingchang

2016-02-01

In sandy soil, water, nutrients and even pollutants are easily leaching to deeper layers. The objective of this study was to assess the effects of Pisha sandstone on soil solute transport in a sandy soil. The miscible displacement technique was used to obtain breakthrough curves (BTCs) of Br(-) as an inert non-adsorbed tracer and Na(+) as an adsorbed tracer. The incorporation of Pisha sandstone into sandy soil was able to prevent the early breakthrough of both tracers by decreasing the saturated hydraulic conductivity compared to the controlled sandy soil column, and the impeding effects increased with Pisha sandstone content. The BTCs of Br(-) were accurately described by both the convection-dispersion equation (CDE) and the two-region model (T-R), and the T-R model fitted the experimental data slightly better than the CDE. The two-site nonequilibrium model (T-S) accurately fit the Na(+) transport data. Pisha sandstone impeded the breakthrough of Na(+) not only by decreasing the saturated hydraulic conductivity but also by increasing the adsorption capacity of the soil. The measured CEC values of Pisha sandstone were up to 11 times larger than those of the sandy soil. The retardation factors (R) determined by the T-S model increased with increasing Pisha sandstone content, and the partition coefficient (K(d)) showed a similar trend to R. According to the results of this study, Pisha sandstone can successfully impede solute transport in a sandy soil column. Copyright © 2015 Elsevier Ltd. All rights reserved.

On the MAF solution of the uniformly lengthening pendulum via change of independent variable in the Bessel's equation

NASA Astrophysics Data System (ADS)

Deniz, Coşkun

Common recipe for the Lengthening Pendulum (LP) involves some change of variables to give a relationship with the Bessel's equation. In this work, semiclassical MAF (Modified Airy Function) solution of the LP is being obtained by first transforming the related Bessel's equation into the normal form via the suggested change of independent variable just as one of our recent work regarding the JWKB solution of the LP in (Deniz, 2017). MAF approximation of the first order Bessel Functions (ν = 1) of both type along with their zeros are being obtained analytically with a very good accuracy as a result of the appropriately chosen associated initial values and they are extended to the neighbouring orders (ν = 0 and 2) by the recursion relations. Although common numerical methods given in the literature require adiabatic LP systems where the lengthening rate is small, MAF solution presented here can safely be used for higher lengthening rates and a criterion for its validity is determined via the use of MAF applicability criterion given in the literature. As a result, the semiclassical MAF method which is normally used for the quantum mechanical and optical waveguide systems is applied to the classical LP system successfully just as our previous work regarding the JWKB solution of the LP. Interestingly, we have very accurate results in the entire domain except for x ≈ 0 .

Exact Markov chain and approximate diffusion solution for haploid genetic drift with one-way mutation.

PubMed

Hössjer, Ola; Tyvand, Peder A; Miloh, Touvia

2016-02-01

The classical Kimura solution of the diffusion equation is investigated for a haploid random mating (Wright-Fisher) model, with one-way mutations and initial-value specified by the founder population. The validity of the transient diffusion solution is checked by exact Markov chain computations, using a Jordan decomposition of the transition matrix. The conclusion is that the one-way diffusion model mostly works well, although the rate of convergence depends on the initial allele frequency and the mutation rate. The diffusion approximation is poor for mutation rates so low that the non-fixation boundary is regular. When this happens we perturb the diffusion solution around the non-fixation boundary and obtain a more accurate approximation that takes quasi-fixation of the mutant allele into account. The main application is to quantify how fast a specific genetic variant of the infinite alleles model is lost. We also discuss extensions of the quasi-fixation approach to other models with small mutation rates. Copyright © 2015 Elsevier Inc. All rights reserved.

The solution of the point kinetics equations via converged accelerated Taylor series (CATS)

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

Ganapol, B.; Picca, P.; Previti, A.

This paper deals with finding accurate solutions of the point kinetics equations including non-linear feedback, in a fast, efficient and straightforward way. A truncated Taylor series is coupled to continuous analytical continuation to provide the recurrence relations to solve the ordinary differential equations of point kinetics. Non-linear (Wynn-epsilon) and linear (Romberg) convergence accelerations are employed to provide highly accurate results for the evaluation of Taylor series expansions and extrapolated values of neutron and precursor densities at desired edits. The proposed Converged Accelerated Taylor Series, or CATS, algorithm automatically performs successive mesh refinements until the desired accuracy is obtained, making usemore » of the intermediate results for converged initial values at each interval. Numerical performance is evaluated using case studies available from the literature. Nearly perfect agreement is found with the literature results generally considered most accurate. Benchmark quality results are reported for several cases of interest including step, ramp, zigzag and sinusoidal prescribed insertions and insertions with adiabatic Doppler feedback. A larger than usual (9) number of digits is included to encourage honest benchmarking. The benchmark is then applied to the enhanced piecewise constant algorithm (EPCA) currently being developed by the second author. (authors)« less

Construction of Three Dimensional Solutions for the Maxwell Equations

NASA Technical Reports Server (NTRS)

Yefet, A.; Turkel, E.

1998-01-01

We consider numerical solutions for the three dimensional time dependent Maxwell equations. We construct a fourth order accurate compact implicit scheme and compare it to the Yee scheme for free space in a box.

A numerical solution method for acoustic radiation from axisymmetric bodies

NASA Technical Reports Server (NTRS)

Caruthers, John E.; Raviprakash, G. K.

1995-01-01

A new and very efficient numerical method for solving equations of the Helmholtz type is specialized for problems having axisymmetric geometry. It is then demonstrated by application to the classical problem of acoustic radiation from a vibrating piston set in a stationary infinite plane. The method utilizes 'Green's Function Discretization', to obtain an accurate resolution of the waves using only 2-3 points per wave. Locally valid free space Green's functions, used in the discretization step, are obtained by quadrature. Results are computed for a range of grid spacing/piston radius ratios at a frequency parameter, omega R/c(sub 0), of 2 pi. In this case, the minimum required grid resolution appears to be fixed by the need to resolve a step boundary condition at the piston edge rather than by the length scale imposed by the wave length of the acoustic radiation. It is also demonstrated that a local near-field radiation boundary procedure allows the domain to be truncated very near the radiating source with little effect on the solution.

Lump solutions of the BKP equation

NASA Astrophysics Data System (ADS)

Gilson, C. R.; Nimmo, J. J. C.

1990-07-01

Rational solutions of the BKP equation which decay to zero in all directions in the plane are obtained. These solutions are analogous to the lump solutions of the KPI equation. Properties of the single lump solution are described and the form of the N-lump solution is given. It is shown that single lump solutions are only non-singular for spectral parameters lying in certain regions of the complex plane.

A quasichemical approach for protein-cluster free energies in dilute solution

NASA Astrophysics Data System (ADS)

Young, Teresa M.; Roberts, Christopher J.

2007-10-01

Reversible formation of protein oligomers or small clusters is a key step in processes such as protein polymerization, fibril formation, and protein phase separation from dilute solution. A straightforward, statistical mechanical approach to accurately calculate cluster free energies in solution is presented using a cell-based, quasichemical (QC) approximation for the partition function of proteins in an implicit solvent. The inputs to the model are the protein potential of mean force (PMF) and the corresponding subcell degeneracies up to relatively low particle densities. The approach is tested using simple two and three dimensional lattice models in which proteins interact with either isotropic or anisotropic nearest-neighbor attractions. Comparison with direct Monte Carlo simulation shows that cluster probabilities and free energies of oligomer formation (ΔGi0) are quantitatively predicted by the QC approach for protein volume fractions ˜10-2 (weight/volume concentration ˜10gl-1) and below. For small clusters, ΔGi0 depends weakly on the strength of short-ranged attractive interactions for most experimentally relevant values of the normalized osmotic second virial coefficient (b2*). For larger clusters (i ≫2), there is a small but non-negligible b2* dependence. The results suggest that nonspecific, hydrophobic attractions may not significantly stabilize prenuclei in processes such as non-native aggregation. Biased Monte Carlo methods are shown to accurately provide subcell degeneracies that are intractable to obtain analytically or by direct enumeration, and so offer a means to generalize the approach to mixtures and proteins with more complex PMFs.

Monte Carlo simulation and equation of state for flexible charged hard-sphere chain fluids: Polyampholyte and polyelectrolyte solutions

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

Jiang, Hao; Adidharma, Hertanto, E-mail: adidharm@uwyo.edu

The thermodynamic modeling of flexible charged hard-sphere chains representing polyampholyte or polyelectrolyte molecules in solution is considered. The excess Helmholtz energy and osmotic coefficients of solutions containing short polyampholyte and the osmotic coefficients of solutions containing short polyelectrolytes are determined by performing canonical and isobaric-isothermal Monte Carlo simulations. A new equation of state based on the thermodynamic perturbation theory is also proposed for flexible charged hard-sphere chains. For the modeling of such chains, the use of solely the structure information of monomer fluid for calculating the chain contribution is found to be insufficient and more detailed structure information must thereforemore » be considered. Two approaches, i.e., the dimer and dimer-monomer approaches, are explored to obtain the contribution of the chain formation to the Helmholtz energy. By comparing with the simulation results, the equation of state with either the dimer or dimer-monomer approach accurately predicts the excess Helmholtz energy and osmotic coefficients of polyampholyte and polyelectrolyte solutions except at very low density. It also well captures the effect of temperature on the thermodynamic properties of these solutions.« less

A numerical solution of Duffing's equations including the prediction of jump phenomena

NASA Technical Reports Server (NTRS)

Moyer, E. T., Jr.; Ghasghai-Abdi, E.

1987-01-01

Numerical methodology for the solution of Duffing's differential equation is presented. Algorithms for the prediction of multiple equilibrium solutions and jump phenomena are developed. In addition, a filtering algorithm for producing steady state solutions is presented. The problem of a rigidly clamped circular plate subjected to cosinusoidal pressure loading is solved using the developed algorithms (the plate is assumed to be in the geometrically nonlinear range). The results accurately predict regions of solution multiplicity and jump phenomena.

Subsurface solute transport with one-, two-, and three-dimensional arbitrary shape sources

NASA Astrophysics Data System (ADS)

Chen, Kewei; Zhan, Hongbin; Zhou, Renjie

2016-07-01

Solutions with one-, two-, and three-dimensional arbitrary shape source geometries will be very helpful tools for investigating a variety of contaminant transport problems in the geological media. This study proposed a general method to develop new solutions for solute transport in a saturated, homogeneous aquifer (confined or unconfined) with a constant, unilateral groundwater flow velocity. Several typical source geometries, such as arbitrary line sources, vertical and horizontal patch sources, circular and volumetric sources, were considered. The sources can sit on the upper or lower aquifer boundary to simulate light non-aqueous-phase-liquids (LNAPLs) or dense non-aqueous-phase-liquids (DNAPLs), respectively, or can be located anywhere inside the aquifer. The developed new solutions were tested against previous benchmark solutions under special circumstances and were shown to be robust and accurate. Such solutions can also be used as a starting point for the inverse problem of source zone and source geometry identification in the future. The following findings can be obtained from analyzing the solutions. The source geometry, including shape and orientation, generally played an important role for the concentration profile through the entire transport process. When comparing the inclined line sources with the horizontal line sources, the concentration contours expanded considerably along the vertical direction, and shrank considerably along the groundwater flow direction. A planar source sitting on the upper aquifer boundary (such as a LNAPL pool) would lead to significantly different concentration profiles compared to a planar source positioned in a vertical plane perpendicular to the flow direction. For a volumetric source, its dimension along the groundwater flow direction became less important compared to its other two dimensions.

Detection limits for nanoparticles in solution with classical turbidity spectra

NASA Astrophysics Data System (ADS)

Le Blevennec, G.

2013-09-01

Detection of nanoparticles in solution is required to manage safety and environmental problems. Spectral transmission turbidity method has now been known for a long time. It is derived from the Mie Theory and can be applied to any number of spheres, randomly distributed and separated by large distance compared to wavelength. Here, we describe a method for determination of size, distribution and concentration of nanoparticles in solution using UV-Vis transmission measurements. The method combines Mie and Beer Lambert computation integrated in a best fit approximation. In a first step, a validation of the approach is completed on silver nanoparticles solution. Verification of results is realized with Transmission Electronic Microscopy measurements for size distribution and an Inductively Coupled Plasma Mass Spectrometry for concentration. In view of the good agreement obtained, a second step of work focuses on how to manage the concentration to be the most accurate on the size distribution. Those efficient conditions are determined by simple computation. As we are dealing with nanoparticles, one of the key points is to know what the size limits reachable are with that kind of approach based on classical electromagnetism. In taking into account the transmission spectrometer accuracy limit we determine for several types of materials, metals, dielectrics, semiconductors the particle size limit detectable by such a turbidity method. These surprising results are situated at the quantum physics frontier.

Staggered solution procedures for multibody dynamics simulation

NASA Technical Reports Server (NTRS)

Park, K. C.; Chiou, J. C.; Downer, J. D.

1990-01-01

The numerical solution procedure for multibody dynamics (MBD) systems is termed a staggered MBD solution procedure that solves the generalized coordinates in a separate module from that for the constraint force. This requires a reformulation of the constraint conditions so that the constraint forces can also be integrated in time. A major advantage of such a partitioned solution procedure is that additional analysis capabilities such as active controller and design optimization modules can be easily interfaced without embedding them into a monolithic program. After introducing the basic equations of motion for MBD system in the second section, Section 3 briefly reviews some constraint handling techniques and introduces the staggered stabilized technique for the solution of the constraint forces as independent variables. The numerical direct time integration of the equations of motion is described in Section 4. As accurate damping treatment is important for the dynamics of space structures, we have employed the central difference method and the mid-point form of the trapezoidal rule since they engender no numerical damping. This is in contrast to the current practice in dynamic simulations of ground vehicles by employing a set of backward difference formulas. First, the equations of motion are partitioned according to the translational and the rotational coordinates. This sets the stage for an efficient treatment of the rotational motions via the singularity-free Euler parameters. The resulting partitioned equations of motion are then integrated via a two-stage explicit stabilized algorithm for updating both the translational coordinates and angular velocities. Once the angular velocities are obtained, the angular orientations are updated via the mid-point implicit formula employing the Euler parameters. When the two algorithms, namely, the two-stage explicit algorithm for the generalized coordinates and the implicit staggered procedure for the constraint Lagrange

Making On-line Science Course Materials Easily Translatable and Accessible Worldwide: Challenges and Solutions

NASA Astrophysics Data System (ADS)

Adams, Wendy K.; Alhadlaq, Hisham; Malley, Christopher V.; Perkins, Katherine K.; Olson, Jonathan; Alshaya, Fahad; Alabdulkareem, Saleh; Wieman, Carl E.

2012-02-01

The PhET Interactive Simulations Project partnered with the Excellence Research Center of Science and Mathematics Education at King Saud University with the joint goal of making simulations useable worldwide. One of the main challenges of this partnership is to make PhET simulations and the website easily translatable into any language. The PhET project team overcame this challenge by creating the Translation Utility. This tool allows a person fluent in both English and another language to easily translate any of the PhET simulations and requires minimal computer expertise. In this paper we discuss the technical issues involved in this software solution, as well as the issues involved in obtaining accurate translations. We share our solutions to many of the unexpected problems we encountered that would apply generally to making on-line scientific course materials available in many different languages, including working with: languages written right-to-left, different character sets, and different conventions for expressing equations, variables, units and scientific notation.

Analytical Solution for Reactive Solute Transport Considering Incomplete Mixing

NASA Astrophysics Data System (ADS)

Bellin, A.; Chiogna, G.

2013-12-01

The laboratory experiments of Gramling et al. (2002) showed that incomplete mixing at the pore scale exerts a significant impact on transport of reactive solutes and that assuming complete mixing leads to overestimation of product concentration in bimolecular reactions. We consider here the family of equilibrium reactions for which the concentration of the reactants and the product can be expressed as a function of the mixing ratio, the concentration of a fictitious non reactive solute. For this type of reactions we propose, in agreement with previous studies, to model the effect of incomplete mixing at scales smaller than the Darcy scale assuming that the mixing ratio is distributed within an REV according to a Beta distribution. We compute the parameters of the Beta model by imposing that the mean concentration is equal to the value that the concentration assumes at the continuum Darcy scale, while the variance decays with time as a power law. We show that our model reproduces the concentration profiles of the reaction product measured in the Gramling et al. (2002) experiments using the transport parameters obtained from conservative experiments and an instantaneous reaction kinetic. The results are obtained applying analytical solutions both for conservative and for reactive solute transport, thereby providing a method to handle the effect of incomplete mixing on multispecies reactive solute transport, which is simpler than other previously developed methods. Gramling, C. M., C. F. Harvey, and L. C. Meigs (2002), Reactive transport in porous media: A comparison of model prediction with laboratory visualization, Environ. Sci. Technol., 36(11), 2508-2514.

A comparison of two- and three-dimensional stochastic models of regional solute movement

USGS Publications Warehouse

Shapiro, A.M.; Cvetkovic, V.D.

1990-01-01

Recent models of solute movement in porous media that are based on a stochastic description of the porous medium properties have been dedicated primarily to a three-dimensional interpretation of solute movement. In many practical problems, however, it is more convenient and consistent with measuring techniques to consider flow and solute transport as an areal, two-dimensional phenomenon. The physics of solute movement, however, is dependent on the three-dimensional heterogeneity in the formation. A comparison of two- and three-dimensional stochastic interpretations of solute movement in a porous medium having a statistically isotropic hydraulic conductivity field is investigated. To provide an equitable comparison between the two- and three-dimensional analyses, the stochastic properties of the transmissivity are defined in terms of the stochastic properties of the hydraulic conductivity. The variance of the transmissivity is shown to be significantly reduced in comparison to that of the hydraulic conductivity, and the transmissivity is spatially correlated over larger distances. These factors influence the two-dimensional interpretations of solute movement by underestimating the longitudinal and transverse growth of the solute plume in comparison to its description as a three-dimensional phenomenon. Although this analysis is based on small perturbation approximations and the special case of a statistically isotropic hydraulic conductivity field, it casts doubt on the use of a stochastic interpretation of the transmissivity in describing regional scale movement. However, by assuming the transmissivity to be the vertical integration of the hydraulic conductivity field at a given position, the stochastic properties of the hydraulic conductivity can be estimated from the stochastic properties of the transmissivity and applied to obtain a more accurate interpretation of solute movement. ?? 1990 Kluwer Academic Publishers.

Accurate boundary conditions for exterior problems in gas dynamics

NASA Technical Reports Server (NTRS)

Hagstrom, Thomas; Hariharan, S. I.

1988-01-01

The numerical solution of exterior problems is typically accomplished by introducing an artificial, far field boundary and solving the equations on a truncated domain. For hyperbolic systems, boundary conditions at this boundary are often derived by imposing a principle of no reflection. However, waves with spherical symmetry in gas dynamics satisfy equations where incoming and outgoing Riemann variables are coupled. This suggests that natural reflections may be important. A reflecting boundary condition is proposed based on an asymptotic solution of the far field equations. Nonlinear energy estimates are obtained for the truncated problem and numerical experiments presented to validate the theory.

Accurate boundary conditions for exterior problems in gas dynamics

NASA Technical Reports Server (NTRS)

Hagstrom, Thomas; Hariharan, S. I.

1988-01-01

The numerical solution of exterior problems is typically accomplished by introducing an artificial, far-field boundary and solving the equations on a truncated domain. For hyperbolic systems, boundary conditions at this boundary are often derived by imposing a principle of no reflection. However, waves with spherical symmetry in gas dynamics satisfy equations where incoming and outgoing Riemann variables are coupled. This suggests that natural reflections may be important. A reflecting boundary condition is proposed based on an asymptotic solution of the far-field equations. Nonlinear energy estimates are obtained for the truncated problem and numerical experiments presented to validate the theory.

Numerical solutions of Navier-Stokes equations for a Butler wing

NASA Technical Reports Server (NTRS)

Abolhassani, J. S.; Tiwari, S. N.

1985-01-01

The flow field is simulated on the surface of a given delta wing (Butler wing) at zero incident in a uniform stream. The simulation is done by integrating a set of flow field equations. This set of equations governs the unsteady, viscous, compressible, heat conducting flow of an ideal gas. The equations are written in curvilinear coordinates so that the wing surface is represented accurately. These equations are solved by the finite difference method, and results obtained for high-speed freestream conditions are compared with theoretical and experimental results. In this study, the Navier-Stokes equations are solved numerically. These equations are unsteady, compressible, viscous, and three-dimensional without neglecting any terms. The time dependency of the governing equations allows the solution to progress naturally for an arbitrary initial initial guess to an asymptotic steady state, if one exists. The equations are transformed from physical coordinates to the computational coordinates, allowing the solution of the governing equations in a rectangular parallel-piped domain. The equations are solved by the MacCormack time-split technique which is vectorized and programmed to run on the CDC VPS 32 computer.

Ultra-accurate collaborative information filtering via directed user similarity

NASA Astrophysics Data System (ADS)

Guo, Q.; Song, W.-J.; Liu, J.-G.

2014-07-01

A key challenge of the collaborative filtering (CF) information filtering is how to obtain the reliable and accurate results with the help of peers' recommendation. Since the similarities from small-degree users to large-degree users would be larger than the ones in opposite direction, the large-degree users' selections are recommended extensively by the traditional second-order CF algorithms. By considering the users' similarity direction and the second-order correlations to depress the influence of mainstream preferences, we present the directed second-order CF (HDCF) algorithm specifically to address the challenge of accuracy and diversity of the CF algorithm. The numerical results for two benchmark data sets, MovieLens and Netflix, show that the accuracy of the new algorithm outperforms the state-of-the-art CF algorithms. Comparing with the CF algorithm based on random walks proposed by Liu et al. (Int. J. Mod. Phys. C, 20 (2009) 285) the average ranking score could reach 0.0767 and 0.0402, which is enhanced by 27.3% and 19.1% for MovieLens and Netflix, respectively. In addition, the diversity, precision and recall are also enhanced greatly. Without relying on any context-specific information, tuning the similarity direction of CF algorithms could obtain accurate and diverse recommendations. This work suggests that the user similarity direction is an important factor to improve the personalized recommendation performance.

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

functions because they are the elements of the complete functions for the system under consideration. We extended this idea to solve the relativistic DE and applied it to the hydrogen and helium atoms, without observing any problems such as variational collapse. Thereafter, we obtained very accurate solutions of the SE for the ground and excited states of the Born-Oppenheimer (BO) and non-BO states of very small systems like He, H(2)(+), H(2), and their analogues. For larger systems, however, the overlap and Hamiltonian integrals over the complement functions are not always known mathematically (integration difficulty); therefore we formulated the local SE (LSE) method as an integral-free method. Without any integration, the LSE method gave fairly accurate energies and wave functions for small atoms and molecules. We also calculated continuous potential curves of the ground and excited states of small diatomic molecules by introducing the transferable local sampling method. Although the FC-LSE method is simple, the achievement of chemical accuracy in the absolute energy of larger systems remains time-consuming. The development of more efficient methods for the calculations of ordinary molecules would allow researchers to make these calculations more easily.

Proposed solution methodology for the dynamically coupled nonlinear geared rotor mechanics equations

NASA Technical Reports Server (NTRS)

Mitchell, L. D.; David, J. W.

1983-01-01

The equations which describe the three-dimensional motion of an unbalanced rigid disk in a shaft system are nonlinear and contain dynamic-coupling terms. Traditionally, investigators have used an order analysis to justify ignoring the nonlinear terms in the equations of motion, producing a set of linear equations. This paper will show that, when gears are included in such a rotor system, the nonlinear dynamic-coupling terms are potentially as large as the linear terms. Because of this, one must attempt to solve the nonlinear rotor mechanics equations. A solution methodology is investigated to obtain approximate steady-state solutions to these equations. As an example of the use of the technique, a simpler set of equations is solved and the results compared to numerical simulations. These equations represent the forced, steady-state response of a spring-supported pendulum. These equations were chosen because they contain the type of nonlinear terms found in the dynamically-coupled nonlinear rotor equations. The numerical simulations indicate this method is reasonably accurate even when the nonlinearities are large.

Accurate analytic solution of chemical master equations for gene regulation networks in a single cell

NASA Astrophysics Data System (ADS)

Huang, Guan-Rong; Saakian, David B.; Hu, Chin-Kun

2018-01-01

Studying gene regulation networks in a single cell is an important, interesting, and hot research topic of molecular biology. Such process can be described by chemical master equations (CMEs). We propose a Hamilton-Jacobi equation method with finite-size corrections to solve such CMEs accurately at the intermediate region of switching, where switching rate is comparable to fast protein production rate. We applied this approach to a model of self-regulating proteins [H. Ge et al., Phys. Rev. Lett. 114, 078101 (2015), 10.1103/PhysRevLett.114.078101] and found that as a parameter related to inducer concentration increases the probability of protein production changes from unimodal to bimodal, then to unimodal, consistent with phenotype switching observed in a single cell.

Testing of a novel pin array guide for accurate three-dimensional glenoid component positioning.

PubMed

Lewis, Gregory S; Stevens, Nicole M; Armstrong, April D

2015-12-01

A substantial challenge in total shoulder replacement is accurate positioning and alignment of the glenoid component. This challenge arises from limited intraoperative exposure and complex arthritic-driven deformity. We describe a novel pin array guide and method for patient-specific guiding of the glenoid central drill hole. We also experimentally tested the hypothesis that this method would reduce errors in version and inclination compared with 2 traditional methods. Polymer models of glenoids were created from computed tomography scans from 9 arthritic patients. Each 3-dimensional (3D) printed scapula was shrouded to simulate the operative situation. Three different methods for central drill alignment were tested, all with the target orientation of 5° retroversion and 0° inclination: no assistance, assistance by preoperative 3D imaging, and assistance by the pin array guide. Version and inclination errors of the drill line were compared. Version errors using the pin array guide (3° ± 2°) were significantly lower than version errors associated with no assistance (9° ± 7°) and preoperative 3D imaging (8° ± 6°). Inclination errors were also significantly lower using the pin array guide compared with no assistance. The new pin array guide substantially reduced errors in orientation of the central drill line. The guide method is patient specific but does not require rapid prototyping and instead uses adjustments to an array of pins based on automated software calculations. This method may ultimately provide a cost-effective solution enabling surgeons to obtain accurate orientation of the glenoid. Copyright © 2015 Journal of Shoulder and Elbow Surgery Board of Trustees. Published by Elsevier Inc. All rights reserved.

Effects of Temperature on Solute Transport Parameters in Differently-Textured Soils at Saturated Condition

NASA Astrophysics Data System (ADS)

Hamamoto, S.; Arihara, M.; Kawamoto, K.; Nishimura, T.; Komatsu, T.; Moldrup, P.

2014-12-01

Subsurface warming driven by global warming, urban heat islands, and increasing use of shallow geothermal heating and cooling systems such as the ground source heat pump, potentially causes changes in subsurface mass transport. Therefore, understanding temperature dependency of the solute transport characteristics is essential to accurately assess environmental risks due to increased subsurface temperature. In this study, one-dimensional solute transport experiments were conducted in soil columns under temperature control to investigate effects of temperature on solute transport parameters, such as solute dispersion and diffusion coefficients, hydraulic conductivity, and retardation factor. Toyoura sand, Kaolin clay, and intact loamy soils were used in the experiments. Intact loamy soils were taken during a deep well boring at the Arakawa Lowland in Saitama Prefecture, Japan. In the transport experiments, the core sample with 5-cm diameter and 4-cm height was first isotropically consolidated, whereafter 0.01M KCl solution was injected to the sample from the bottom. The concentrations of K+ and Cl- in the effluents were analyzed by an ion chromatograph to obtain solute breakthrough curves. The solute transport parameters were calculated from the breakthrough curves. The experiments were conducted under different temperature conditions (15, 25, and 40 oC). The retardation factor for the intact loamy soils decreased with increasing temperature, while water permeability increased due to reduced viscosity of water at higher temperature. Opposite, the effect of temperature on solute dispersivity for the intact loamy soils was insignificant. The effects of soil texture on the temperature dependency of the solute transport characteristics will be further investigated from comparison of results from differently-textured samples.

A Hermite WENO reconstruction for fourth order temporal accurate schemes based on the GRP solver for hyperbolic conservation laws

NASA Astrophysics Data System (ADS)

Du, Zhifang; Li, Jiequan

2018-02-01

This paper develops a new fifth order accurate Hermite WENO (HWENO) reconstruction method for hyperbolic conservation schemes in the framework of the two-stage fourth order accurate temporal discretization in Li and Du (2016) [13]. Instead of computing the first moment of the solution additionally in the conventional HWENO or DG approach, we can directly take the interface values, which are already available in the numerical flux construction using the generalized Riemann problem (GRP) solver, to approximate the first moment. The resulting scheme is fourth order temporal accurate by only invoking the HWENO reconstruction twice so that it becomes more compact. Numerical experiments show that such compactness makes significant impact on the resolution of nonlinear waves.

An alternative to FASTSIM for tangential solution of the wheel-rail contact

NASA Astrophysics Data System (ADS)

Sichani, Matin Sh.; Enblom, Roger; Berg, Mats

2016-06-01

In most rail vehicle dynamics simulation packages, tangential solution of the wheel-rail contact is gained by means of Kalker's FASTSIM algorithm. While 5-25% error is expected for creep force estimation, the errors of shear stress distribution, needed for wheel-rail damage analysis, may rise above 30% due to the parabolic traction bound. Therefore, a novel algorithm named FaStrip is proposed as an alternative to FASTSIM. It is based on the strip theory which extends the two-dimensional rolling contact solution to three-dimensional contacts. To form FaStrip, the original strip theory is amended to obtain accurate estimations for any contact ellipse size and it is combined by a numerical algorithm to handle spin. The comparison between the two algorithms shows that using FaStrip improves the accuracy of the estimated shear stress distribution and the creep force estimation in all studied cases. In combined lateral creepage and spin cases, for instance, the error in force estimation reduces from 18% to less than 2%. The estimation of the slip velocities in the slip zone, needed for wear analysis, is also studied. Since FaStrip is as fast as FASTSIM, it can be an alternative for tangential solution of the wheel-rail contact in simulation packages.

High Frequency QRS ECG Accurately Detects Cardiomyopathy

NASA Technical Reports Server (NTRS)

Schlegel, Todd T.; Arenare, Brian; Poulin, Gregory; Moser, Daniel R.; Delgado, Reynolds

2005-01-01

High frequency (HF, 150-250 Hz) analysis over the entire QRS interval of the ECG is more sensitive than conventional ECG for detecting myocardial ischemia. However, the accuracy of HF QRS ECG for detecting cardiomyopathy is unknown. We obtained simultaneous resting conventional and HF QRS 12-lead ECGs in 66 patients with cardiomyopathy (EF = 23.2 plus or minus 6.l%, mean plus or minus SD) and in 66 age- and gender-matched healthy controls using PC-based ECG software recently developed at NASA. The single most accurate ECG parameter for detecting cardiomyopathy was an HF QRS morphological score that takes into consideration the total number and severity of reduced amplitude zones (RAZs) present plus the clustering of RAZs together in contiguous leads. This RAZ score had an area under the receiver operator curve (ROC) of 0.91, and was 88% sensitive, 82% specific and 85% accurate for identifying cardiomyopathy at optimum score cut-off of 140 points. Although conventional ECG parameters such as the QRS and QTc intervals were also significantly longer in patients than controls (P less than 0.001, BBBs excluded), these conventional parameters were less accurate (area under the ROC = 0.77 and 0.77, respectively) than HF QRS morphological parameters for identifying underlying cardiomyopathy. The total amplitude of the HF QRS complexes, as measured by summed root mean square voltages (RMSVs), also differed between patients and controls (33.8 plus or minus 11.5 vs. 41.5 plus or minus 13.6 mV, respectively, P less than 0.003), but this parameter was even less accurate in distinguishing the two groups (area under ROC = 0.67) than the HF QRS morphologic and conventional ECG parameters. Diagnostic accuracy was optimal (86%) when the RAZ score from the HF QRS ECG and the QTc interval from the conventional ECG were used simultaneously with cut-offs of greater than or equal to 40 points and greater than or equal to 445 ms, respectively. In conclusion 12-lead HF QRS ECG employing

Approximate Solutions for Flow with a Stretching Boundary due to Partial Slip

PubMed Central

Filobello-Nino, U.; Vazquez-Leal, H.; Sarmiento-Reyes, A.; Benhammouda, B.; Jimenez-Fernandez, V. M.; Pereyra-Diaz, D.; Perez-Sesma, A.; Cervantes-Perez, J.; Huerta-Chua, J.; Sanchez-Orea, J.; Contreras-Hernandez, A. D.

2014-01-01

The homotopy perturbation method (HPM) is coupled with versions of Laplace-Padé and Padé methods to provide an approximate solution to the nonlinear differential equation that describes the behaviour of a flow with a stretching flat boundary due to partial slip. Comparing results between approximate and numerical solutions, we concluded that our results are capable of providing an accurate solution and are extremely efficient. PMID:27433526

Accurate source location from waves scattered by surface topography: Applications to the Nevada and North Korean test sites

NASA Astrophysics Data System (ADS)

Shen, Y.; Wang, N.; Bao, X.; Flinders, A. F.

2016-12-01

Scattered waves generated near the source contains energy converted from the near-field waves to the far-field propagating waves, which can be used to achieve location accuracy beyond the diffraction limit. In this work, we apply a novel full-wave location method that combines a grid-search algorithm with the 3D Green's tensor database to locate the Non-Proliferation Experiment (NPE) at the Nevada test site and the North Korean nuclear tests. We use the first arrivals (Pn/Pg) and their immediate codas, which are likely dominated by waves scattered at the surface topography near the source, to determine the source location. We investigate seismograms in the frequency of [1.0 2.0] Hz to reduce noises in the data and highlight topography scattered waves. High resolution topographic models constructed from 10 and 90 m grids are used for Nevada and North Korea, respectively. The reference velocity model is based on CRUST 1.0. We use the collocated-grid finite difference method on curvilinear grids to calculate the strain Green's tensor and obtain synthetic waveforms using source-receiver reciprocity. The `best' solution is found based on the least-square misfit between the observed and synthetic waveforms. To suppress random noises, an optimal weighting method for three-component seismograms is applied in misfit calculation. Our results show that the scattered waves are crucial in improving resolution and allow us to obtain accurate solutions with a small number of stations. Since the scattered waves depends on topography, which is known at the wavelengths of regional seismic waves, our approach yields absolute, instead of relative, source locations. We compare our solutions with those of USGS and other studies. Moreover, we use differential waveforms to locate pairs of the North Korea tests from years 2006, 2009, 2013 and 2016 to further reduce the effects of unmodeled heterogeneities and errors in the reference velocity model.

Discrete sensors distribution for accurate plantar pressure analyses.

PubMed

Claverie, Laetitia; Ille, Anne; Moretto, Pierre

2016-12-01

The aim of this study was to determine the distribution of discrete sensors under the footprint for accurate plantar pressure analyses. For this purpose, two different sensor layouts have been tested and compared, to determine which was the most accurate to monitor plantar pressure with wireless devices in research and/or clinical practice. Ten healthy volunteers participated in the study (age range: 23-58 years). The barycenter of pressures (BoP) determined from the plantar pressure system (W-inshoe®) was compared to the center of pressures (CoP) determined from a force platform (AMTI) in the medial-lateral (ML) and anterior-posterior (AP) directions. Then, the vertical ground reaction force (vGRF) obtained from both W-inshoe® and force platform was compared for both layouts for each subject. The BoP and vGRF determined from the plantar pressure system data showed good correlation (SCC) with those determined from the force platform data, notably for the second sensor organization (ML SCC= 0.95; AP SCC=0.99; vGRF SCC=0.91). The study demonstrates that an adjusted placement of removable sensors is key to accurate plantar pressure analyses. These results are promising for a plantar pressure recording outside clinical or laboratory settings, for long time monitoring, real time feedback or for whatever activity requiring a low-cost system. Copyright © 2016 IPEM. Published by Elsevier Ltd. All rights reserved.

MARVELS Radial Velocity Solutions to Seven Kepler Eclipsing Binaries

NASA Astrophysics Data System (ADS)

Heslar, Michael Francis; Thomas, Neil B.; Ge, Jian; Ma, Bo; Herczeg, Alec; Reyes, Alan; SDSS-III MARVELS Team

2016-01-01

Eclipsing binaries serve momentous purposes to improve the basis of understanding aspects of stellar astrophysics, such as the accurate calculation of the physical parameters of stars and the enigmatic mass-radius relationship of M and K dwarfs. We report the investigation results of 7 eclipsing binary candidates, initially identified by the Kepler mission, overlapped with the radial velocity observations from the SDSS-III Multi-Object APO Radial-Velocity Exoplanet Large-Area Survey (MARVELS). The RV extractions and spectroscopic solutions of these eclipsing binaries were generated by the University of Florida's 1D data pipeline with a median RV precision of ~60-100 m/s, which was utilized for the DR12 data release. We performed the cross-reference fitting of the MARVELS RV data and the Kepler photometric fluxes obtained from the Kepler Eclipsing Binary Catalog (V2) and modelled the 7 eclipsing binaries in the BinaryMaker3 and PHOEBE programs. This analysis accurately determined the absolute physical and orbital parameters of each binary. Most of the companion stars were determined to have masses of K and M dwarf stars (0.3-0.8 M⊙), and allowed for an investigation into the mass-radius relationship of M and K dwarfs. Among the cases are KIC 9163796, a 122.2 day period "heartbeat star", a recently-discovered class of eccentric binaries known for tidal distortions and pulsations, with a high eccentricity (e~0.75) and KIC 11244501, a 0.29 day period, contact binary with a double-lined spectrum and mass ratio (q~0.45). We also report on the possible reclassification of 2 Kepler eclipsing binary candidates as background eclipsing binaries based on the analysis of the flux measurements, flux ratios of the spectroscopic and photometric solutions, the differences in the FOVs, the image processing of Kepler, and RV and spectral analysis of MARVELS.

Accurate Fall Detection in a Top View Privacy Preserving Configuration.

PubMed

Ricciuti, Manola; Spinsante, Susanna; Gambi, Ennio

2018-05-29

Fall detection is one of the most investigated themes in the research on assistive solutions for aged people. In particular, a false-alarm-free discrimination between falls and non-falls is indispensable, especially to assist elderly people living alone. Current technological solutions designed to monitor several types of activities in indoor environments can guarantee absolute privacy to the people that decide to rely on them. Devices integrating RGB and depth cameras, such as the Microsoft Kinect, can ensure privacy and anonymity, since the depth information is considered to extract only meaningful information from video streams. In this paper, we propose an accurate fall detection method investigating the depth frames of the human body using a single device in a top-view configuration, with the subjects located under the device inside a room. Features extracted from depth frames train a classifier based on a binary support vector machine learning algorithm. The dataset includes 32 falls and 8 activities considered for comparison, for a total of 800 sequences performed by 20 adults. The system showed an accuracy of 98.6% and only one false positive.

Accurate calculation of field and carrier distributions in doped semiconductors

NASA Astrophysics Data System (ADS)

Yang, Wenji; Tang, Jianping; Yu, Hongchun; Wang, Yanguo

2012-06-01

We use the numerical squeezing algorithm(NSA) combined with the shooting method to accurately calculate the built-in fields and carrier distributions in doped silicon films (SFs) in the micron and sub-micron thickness range and results are presented in graphical form for variety of doping profiles under different boundary conditions. As a complementary approach, we also present the methods and the results of the inverse problem (IVP) - finding out the doping profile in the SFs for given field distribution. The solution of the IVP provides us the approach to arbitrarily design field distribution in SFs - which is very important for low dimensional (LD) systems and device designing. Further more, the solution of the IVP is both direct and much easy for all the one-, two-, and three-dimensional semiconductor systems. With current efforts focused on the LD physics, knowing of the field and carrier distribution details in the LD systems will facilitate further researches on other aspects and hence the current work provides a platform for those researches.

Implementing clinical governance in Isfahan hospitals: Barriers and solutions, 2014.

PubMed

Ferdosi, Masoud; Ziyari, Farhad Bahman; Ollahi, Mehran Nemat; Salmani, Amaneh Rahim; Niknam, Noureddin

2016-01-01

In the new approach, all health care providers have been obligated to maintain and improve the quality and have been accountable for it. One of the ways is the implementation of clinical governance (CG). More accurate understanding of its challenges can help to improve its performance. In this study, barriers of CG implementation are investigated from the perspective of the hospitals involved. Besides, some solutions are suggested based on stakeholders' opinions. This study used combined method (qualitative content analysis and questionnaire) in hospitals affiliated to Isfahan University of Medical Sciences in 2014. First, experts, and stakeholders talked about CG implementation obstacles in a semi-structured interview. Interviews were confirmed by the interviewee (double check). After analyzing the interviews using reduction coding the questionnaire was drawn up. The questionnaire "validity was confirmed by Cronbach's alpha (0/891)" and its reliability was obtained using experts confirmation. Data analyzing was performed using SPSS (18) software. According to results staffing and management factors were the main obstacles. After them, were factors related to organizational culture, infrastructure elements, information, sociocultural and then process factors. The learning barriers were in final rank. Thirty-four solutions was proposed by experts and divided into subset of eight major barriers. Most solutions were offered on modifying processes and minimal solutions about modifying of organizational culture, sociocultural, and educational factors. Removing the obstacles, especially management and human resource factors can be effective by facilitating and accelerating CG. Furthermore, use of experts and stakeholders opinions can help to remove CG barriers.

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.

Variational method enabling simplified solutions to the linearized Boltzmann equation for oscillatory gas flows

NASA Astrophysics Data System (ADS)

Ladiges, Daniel R.; Sader, John E.

2018-05-01

Nanomechanical resonators and sensors, operated in ambient conditions, often generate low-Mach-number oscillating rarefied gas flows. Cercignani [C. Cercignani, J. Stat. Phys. 1, 297 (1969), 10.1007/BF01007482] proposed a variational principle for the linearized Boltzmann equation, which can be used to derive approximate analytical solutions of steady (time-independent) flows. Here we extend and generalize this principle to unsteady oscillatory rarefied flows and thus accommodate resonating nanomechanical devices. This includes a mathematical approach that facilitates its general use and allows for systematic improvements in accuracy. This formulation is demonstrated for two canonical flow problems: oscillatory Couette flow and Stokes' second problem. Approximate analytical formulas giving the bulk velocity and shear stress, valid for arbitrary oscillation frequency, are obtained for Couette flow. For Stokes' second problem, a simple system of ordinary differential equations is derived which may be solved to obtain the desired flow fields. Using this framework, a simple and accurate formula is provided for the shear stress at the oscillating boundary, again for arbitrary frequency, which may prove useful in application. These solutions are easily implemented on any symbolic or numerical package, such as Mathematica or matlab, facilitating the characterization of flows produced by nanomechanical devices and providing insight into the underlying flow physics.

An implicit semianalytic numerical method for the solution of nonequilibrium chemistry problems

NASA Technical Reports Server (NTRS)

Graves, R. A., Jr.; Gnoffo, P. A.; Boughner, R. E.

1974-01-01

The first order differential equation form systems of equations. They are solved by a simple and relatively accurate implicit semianalytic technique which is derived from a quadrature solution of the governing equation. This method is mathematically simpler than most implicit methods and has the exponential nature of the problem embedded in the solution.

Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint

NASA Astrophysics Data System (ADS)

Karabulut, Sedat; Namli, Hilmi; Leszczynski, Jerzy

2013-08-01

Molecular structures of stable tautomers of dimedone [5,5-dimethyl-cyclohexane-1,3-dione ( 1) and 3-hydroxy-5,5-dimethylcyclohex-2-enone ( 2)] were optimized and vibrational frequencies were calculated in five different organic solvents (dimethylsulfoxide, methanol, acetonitrile, dichloromethane and chloroform). Geometry optimizations and harmonic vibrational frequency calculations were performed at DFT 6-31+G(d,p), DFT 6-311++G(2d,2p), MP2 6-311++G (2d,2p) and MP2 aug-cc-pVDZ levels for both stable forms of dimedone. Experimental FT-IR spectra of dimedone have also been recorded in the same solvents. A new approach was developed in order to determine tautomers' ratio using both experimental and theoretical data in Lambert-Beer equation. Obtained results were compared with experimental results published in literature. It has been concluded that while DFT 6-31+G(d,p) method provides accurate enol ratio in DMSO, MeOH, and DCM, in order to obtain accurate results for the other solvents the MP2 aug-cc-pVDZ level calculations should be used for CH3CN and CHCl3 solutions.

Numerical solution methods for viscoelastic orthotropic materials

NASA Technical Reports Server (NTRS)

Gramoll, K. C.; Dillard, D. A.; Brinson, H. F.

1988-01-01

Numerical solution methods for viscoelastic orthotropic materials, specifically fiber reinforced composite materials, are examined. The methods include classical lamination theory using time increments, direction solution of the Volterra Integral, Zienkiewicz's linear Prony series method, and a new method called Nonlinear Differential Equation Method (NDEM) which uses a nonlinear Prony series. The criteria used for comparison of the various methods include the stability of the solution technique, time step size stability, computer solution time length, and computer memory storage. The Volterra Integral allowed the implementation of higher order solution techniques but had difficulties solving singular and weakly singular compliance function. The Zienkiewicz solution technique, which requires the viscoelastic response to be modeled by a Prony series, works well for linear viscoelastic isotropic materials and small time steps. The new method, NDEM, uses a modified Prony series which allows nonlinear stress effects to be included and can be used with orthotropic nonlinear viscoelastic materials. The NDEM technique is shown to be accurate and stable for both linear and nonlinear conditions with minimal computer time.

Accurate analytical modeling of junctionless DG-MOSFET by green's function approach

NASA Astrophysics Data System (ADS)

Nandi, Ashutosh; Pandey, Nilesh

2017-11-01

An accurate analytical model of Junctionless double gate MOSFET (JL-DG-MOSFET) in the subthreshold regime of operation is developed in this work using green's function approach. The approach considers 2-D mixed boundary conditions and multi-zone techniques to provide an exact analytical solution to 2-D Poisson's equation. The Fourier coefficients are calculated correctly to derive the potential equations that are further used to model the channel current and subthreshold slope of the device. The threshold voltage roll-off is computed from parallel shifts of Ids-Vgs curves between the long channel and short-channel devices. It is observed that the green's function approach of solving 2-D Poisson's equation in both oxide and silicon region can accurately predict channel potential, subthreshold current (Isub), threshold voltage (Vt) roll-off and subthreshold slope (SS) of both long & short channel devices designed with different doping concentrations and higher as well as lower tsi/tox ratio. All the analytical model results are verified through comparisons with TCAD Sentaurus simulation results. It is observed that the model matches quite well with TCAD device simulations.

Calculating accurate aboveground dry weight biomass of herbaceous vegetation in the Great Plains: A comparison of three calculations to determine the least resource intensive and most accurate method

Treesearch

Ben Butler

2007-01-01

Obtaining accurate biomass measurements is often a resource-intensive task. Data collection crews often spend large amounts of time in the field clipping, drying, and weighing grasses to calculate the biomass of a given vegetation type. Such a problem is currently occurring in the Great Plains region of the Bureau of Indian Affairs. A study looked at six reservations...

Smooth solutions of the Navier-Stokes equations

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

Pokhozhaev, S I

2014-02-28

We consider smooth solutions of the Cauchy problem for the Navier-Stokes equations on the scale of smooth functions which are periodic with respect to x∈R{sup 3}. We obtain existence theorems for global (with respect to t>0) and local solutions of the Cauchy problem. The statements of these depend on the smoothness and the norm of the initial vector function. Upper bounds for the behaviour of solutions in both classes, which depend on t, are also obtained. Bibliography: 10 titles.

Time scale controversy: Accurate orbital calibration of the early Paleogene

NASA Astrophysics Data System (ADS)

Roehl, U.; Westerhold, T.; Laskar, J.

2012-12-01

Timing is crucial to understanding the causes and consequences of events in Earth history. The calibration of geological time relies heavily on the accuracy of radioisotopic and astronomical dating. Uncertainties in the computations of Earth's orbital parameters and in radioisotopic dating have hampered the construction of a reliable astronomically calibrated time scale beyond 40 Ma. Attempts to construct a robust astronomically tuned time scale for the early Paleogene by integrating radioisotopic and astronomical dating are only partially consistent. Here, using the new La2010 and La2011 orbital solutions, we present the first accurate astronomically calibrated time scale for the early Paleogene (47-65 Ma) uniquely based on astronomical tuning and thus independent of the radioisotopic determination of the Fish Canyon standard. Comparison with geological data confirms the stability of the new La2011 solution back to 54 Ma. Subsequent anchoring of floating chronologies to the La2011 solution using the very long eccentricity nodes provides an absolute age of 55.530 ± 0.05 Ma for the onset of the Paleocene/Eocene Thermal Maximum (PETM), 54.850 ± 0.05 Ma for the early Eocene ash -17, and 65.250 ± 0.06 Ma for the K/Pg boundary. The new astrochronology presented here indicates that the intercalibration and synchronization of U/Pb and 40Ar/39Ar radioisotopic geochronology is much more challenging than previously thought.

Time scale controversy: Accurate orbital calibration of the early Paleogene

NASA Astrophysics Data System (ADS)

Westerhold, Thomas; RöHl, Ursula; Laskar, Jacques

2012-06-01

Timing is crucial to understanding the causes and consequences of events in Earth history. The calibration of geological time relies heavily on the accuracy of radioisotopic and astronomical dating. Uncertainties in the computations of Earth's orbital parameters and in radioisotopic dating have hampered the construction of a reliable astronomically calibrated time scale beyond 40 Ma. Attempts to construct a robust astronomically tuned time scale for the early Paleogene by integrating radioisotopic and astronomical dating are only partially consistent. Here, using the new La2010 and La2011 orbital solutions, we present the first accurate astronomically calibrated time scale for the early Paleogene (47-65 Ma) uniquely based on astronomical tuning and thus independent of the radioisotopic determination of the Fish Canyon standard. Comparison with geological data confirms the stability of the new La2011 solution back to ˜54 Ma. Subsequent anchoring of floating chronologies to the La2011 solution using the very long eccentricity nodes provides an absolute age of 55.530 ± 0.05 Ma for the onset of the Paleocene/Eocene Thermal Maximum (PETM), 54.850 ± 0.05 Ma for the early Eocene ash -17, and 65.250 ± 0.06 Ma for the K/Pg boundary. The new astrochronology presented here indicates that the intercalibration and synchronization of U/Pb and 40Ar/39Ar radioisotopic geochronology is much more challenging than previously thought.

Dissolution of quartz in aqueous basic solution, 106-236 C - Surface kinetics of 'perfect' crystallographic faces

NASA Technical Reports Server (NTRS)

Gratz, Andrew J.; Bird, Peter; Quiro, Glenn B.

1990-01-01

A highly accurate method, called the negative crystal method, for determining the rate of dissolution on specific crystallographic faces of crystals was developed, in which the dissolution rates of nominally perfect crystal faces are obtained by measuring the size of individual negative crystals during a sequence of dissolution steps. The method was applied to determine the apparent activation energy and rate constants for the dissolution of quartz in 0.01 M KOH solutions at temperatures from 106 to 236 C. Also investigated were the effects of hydroxyl activity and ionic strength. The apparent activation energies for the dissolution of the prism and of the rhomb were determined.

Simple and Accurate Method for Central Spin Problems

NASA Astrophysics Data System (ADS)

Lindoy, Lachlan P.; Manolopoulos, David E.

2018-06-01

We describe a simple quantum mechanical method that can be used to obtain accurate numerical results over long timescales for the spin correlation tensor of an electron spin that is hyperfine coupled to a large number of nuclear spins. This method does not suffer from the statistical errors that accompany a Monte Carlo sampling of the exact eigenstates of the central spin Hamiltonian obtained from the algebraic Bethe ansatz, or from the growth of the truncation error with time in the time-dependent density matrix renormalization group (TDMRG) approach. As a result, it can be applied to larger central spin problems than the algebraic Bethe ansatz, and for longer times than the TDMRG algorithm. It is therefore an ideal method to use to solve central spin problems, and we expect that it will also prove useful for a variety of related problems that arise in a number of different research fields.

A gauged finite-element potential formulation for accurate inductive and galvanic modelling of 3-D electromagnetic problems

NASA Astrophysics Data System (ADS)

Ansari, S. M.; Farquharson, C. G.; MacLachlan, S. P.

2017-07-01

In this paper, a new finite-element solution to the potential formulation of the geophysical electromagnetic (EM) problem that explicitly implements the Coulomb gauge, and that accurately computes the potentials and hence inductive and galvanic components, is proposed. The modelling scheme is based on using unstructured tetrahedral meshes for domain subdivision, which enables both realistic Earth models of complex geometries to be considered and efficient spatially variable refinement of the mesh to be done. For the finite-element discretization edge and nodal elements are used for approximating the vector and scalar potentials respectively. The issue of non-unique, incorrect potentials from the numerical solution of the usual incomplete-gauged potential system is demonstrated for a benchmark model from the literature that uses an electric-type EM source, through investigating the interface continuity conditions for both the normal and tangential components of the potential vectors, and by showing inconsistent results obtained from iterative and direct linear equation solvers. By explicitly introducing the Coulomb gauge condition as an extra equation, and by augmenting the Helmholtz equation with the gradient of a Lagrange multiplier, an explicitly gauged system for the potential formulation is formed. The solution to the discretized form of this system is validated for the above-mentioned example and for another classic example that uses a magnetic EM source. In order to stabilize the iterative solution of the gauged system, a block diagonal pre-conditioning scheme that is based upon the Schur complement of the potential system is used. For all examples, both the iterative and direct solvers produce the same responses for the potentials, demonstrating the uniqueness of the numerical solution for the potentials and fixing the problems with the interface conditions between cells observed for the incomplete-gauged system. These solutions of the gauged system also

Fast and accurate calculation of dilute quantum gas using Uehling–Uhlenbeck model equation

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

Yano, Ryosuke, E-mail: ryosuke.yano@tokiorisk.co.jp

The Uehling–Uhlenbeck (U–U) model equation is studied for the fast and accurate calculation of a dilute quantum gas. In particular, the direct simulation Monte Carlo (DSMC) method is used to solve the U–U model equation. DSMC analysis based on the U–U model equation is expected to enable the thermalization to be accurately obtained using a small number of sample particles and the dilute quantum gas dynamics to be calculated in a practical time. Finally, the applicability of DSMC analysis based on the U–U model equation to the fast and accurate calculation of a dilute quantum gas is confirmed by calculatingmore » the viscosity coefficient of a Bose gas on the basis of the Green–Kubo expression and the shock layer of a dilute Bose gas around a cylinder.« less

New compacton soliton solutions and solitary patterns solutions of nonlinearly dispersive Boussinesq equations

NASA Astrophysics Data System (ADS)

Yan, Zhenya; Bluman, George

2002-11-01

The special exact solutions of nonlinearly dispersive Boussinesq equations (called B( m, n) equations), utt- uxx- a( un) xx+ b( um) xxxx=0, is investigated by using four direct ansatze. As a result, abundant new compactons: solitons with the absence of infinite wings, solitary patterns solutions having infinite slopes or cups, solitary waves and singular periodic wave solutions of these two equations are obtained. The variant is extended to include linear dispersion to support compactons and solitary patterns in the linearly dispersive Boussinesq equations with m=1. Moreover, another new compacton solution of the special case, B(2,2) equation, is also found.

Hydrophobic Coatings on Cotton Obtained by in Situ Plasma Polymerization of a Fluorinated Monomer in Ethanol Solutions.

PubMed

Molina, Ricardo; Teixidó, Josep Maria; Kan, Chi-Wai; Jovančić, Petar

2017-02-15

Plasma polymerization using hydrophobic monomers in the gas phase is a well-known technology to generate hydrophobic coatings. However, synthesis of functional hydrophobic coatings using plasma technology in liquids has not yet been accomplished. This work is consequently focused on polymerization of a liquid fluorinated monomer on cotton fabric initiated by atmospheric plasma in a dielectric barrier discharge configuration. Functional hydrophobic coatings on cotton were successfully achieved using in situ atmospheric plasma-initiated polymerization of fluorinated monomer dissolved in ethanol. Gravimetric measurements reveal that the amount of polymer deposited on cotton substrates can be modulated with the concentration of monomer in ethanol solution, and cross-linking reactions occur during plasma polymerization of a fluorinated monomer even without the presence of a cross-linking agent. FTIR and XPS analysis were used to study the chemical composition of hydrophobic coatings and to get insights into the physicochemical processes involved in plasma treatment. SEM analysis reveals that at high monomer concentration, coatings possess a three-dimensional pattern with a characteristic interconnected porous network structure. EDX analysis reveals that plasma polymerization of fluorinated monomers takes place preferentially at the surface of cotton fabric and negligible polymerization takes place inside the cotton fabric. Wetting time measurements confirm the hydrophobicity of cotton coatings obtained although equilibrium moisture content was slightly decreased. Additionally, the abrasion behavior and resistance to washing of plasma-coated cotton has been evaluated.

Approximate Analytical Solutions for Hypersonic Flow Over Slender Power Law Bodies

NASA Technical Reports Server (NTRS)

Mirels, Harold

1959-01-01

Approximate analytical solutions are presented for two-dimensional and axisymmetric hypersonic flow over slender power law bodies. Both zero order (M approaches infinity) and first order (small but nonvanishing values of 1/(M(Delta)(sup 2) solutions are presented, where M is free-stream Mach number and Delta is a characteristic slope. These solutions are compared with exact numerical integration of the equations of motion and appear to be accurate particularly when the shock is relatively close to the body.

Jacobi-Gauss-Lobatto collocation method for the numerical solution of 1+1 nonlinear Schrödinger equations

NASA Astrophysics Data System (ADS)

Doha, E. H.; Bhrawy, A. H.; Abdelkawy, M. A.; Van Gorder, Robert A.

2014-03-01

A Jacobi-Gauss-Lobatto collocation (J-GL-C) method, used in combination with the implicit Runge-Kutta method of fourth order, is proposed as a numerical algorithm for the approximation of solutions to nonlinear Schrödinger equations (NLSE) with initial-boundary data in 1+1 dimensions. Our procedure is implemented in two successive steps. In the first one, the J-GL-C is employed for approximating the functional dependence on the spatial variable, using (N-1) nodes of the Jacobi-Gauss-Lobatto interpolation which depends upon two general Jacobi parameters. The resulting equations together with the two-point boundary conditions induce a system of 2(N-1) first-order ordinary differential equations (ODEs) in time. In the second step, the implicit Runge-Kutta method of fourth order is applied to solve this temporal system. The proposed J-GL-C method, used in combination with the implicit Runge-Kutta method of fourth order, is employed to obtain highly accurate numerical approximations to four types of NLSE, including the attractive and repulsive NLSE and a Gross-Pitaevskii equation with space-periodic potential. The numerical results obtained by this algorithm have been compared with various exact solutions in order to demonstrate the accuracy and efficiency of the proposed method. Indeed, for relatively few nodes used, the absolute error in our numerical solutions is sufficiently small.

Helicopter flight dynamics simulation with a time-accurate free-vortex wake model

NASA Astrophysics Data System (ADS)

Ribera, Maria

This dissertation describes the implementation and validation of a coupled rotor-fuselage simulation model with a time-accurate free-vortex wake model capable of capturing the response to maneuvers of arbitrary amplitude. The resulting model has been used to analyze different flight conditions, including both steady and transient maneuvers. The flight dynamics model is based on a system of coupled nonlinear rotor-fuselage differential equations in first-order, state-space form. The rotor model includes flexible blades, with coupled flap-lag-torsion dynamics and swept tips; the rigid body dynamics are modeled with the non-linear Euler equations. The free wake models the rotor flow field by tracking the vortices released at the blade tips. Their behavior is described by the equations of vorticity transport, which is approximated using finite differences, and solved using a time-accurate numerical scheme. The flight dynamics model can be solved as a system of non-linear algebraic trim equations to determine the steady state solution, or integrated in time in response to pilot-applied controls. This study also implements new approaches to reduce the prohibitive computational costs associated with such complex models without losing accuracy. The mathematical model was validated for trim conditions in level flight, turns, climbs and descents. The results obtained correlate well with flight test data, both in level flight as well as turning and climbing and descending flight. The swept tip model was also found to improve the trim predictions, particularly at high speed. The behavior of the rigid body and the rotor blade dynamics were also studied and related to the aerodynamic load distributions obtained with the free wake induced velocities. The model was also validated in a lateral maneuver from hover. The results show improvements in the on-axis prediction, and indicate a possible relation between the off-axis prediction and the lack of rotor-body interaction

Atomic detail brownian dynamics simulations of concentrated protein solutions with a mean field treatment of hydrodynamic interactions.

PubMed

Mereghetti, Paolo; Wade, Rebecca C

2012-07-26

High macromolecular concentrations are a distinguishing feature of living organisms. Understanding how the high concentration of solutes affects the dynamic properties of biological macromolecules is fundamental for the comprehension of biological processes in living systems. In this paper, we describe the implementation of mean field models of translational and rotational hydrodynamic interactions into an atomically detailed many-protein brownian dynamics simulation method. Concentrated solutions (30-40% volume fraction) of myoglobin, hemoglobin A, and sickle cell hemoglobin S were simulated, and static structure factors, oligomer formation, and translational and rotational self-diffusion coefficients were computed. Good agreement of computed properties with available experimental data was obtained. The results show the importance of both solvent mediated interactions and weak protein-protein interactions for accurately describing the dynamics and the association properties of concentrated protein solutions. Specifically, they show a qualitative difference in the translational and rotational dynamics of the systems studied. Although the translational diffusion coefficient is controlled by macromolecular shape and hydrodynamic interactions, the rotational diffusion coefficient is affected by macromolecular shape, direct intermolecular interactions, and both translational and rotational hydrodynamic interactions.

A simulation to study the feasibility of improving the temporal resolution of LAGEOS geodynamic solutions by using a sequential process noise filter

NASA Technical Reports Server (NTRS)

Hartman, Brian Davis

1995-01-01

A key drawback to estimating geodetic and geodynamic parameters over time based on satellite laser ranging (SLR) observations is the inability to accurately model all the forces acting on the satellite. Errors associated with the observations and the measurement model can detract from the estimates as well. These 'model errors' corrupt the solutions obtained from the satellite orbit determination process. Dynamical models for satellite motion utilize known geophysical parameters to mathematically detail the forces acting on the satellite. However, these parameters, while estimated as constants, vary over time. These temporal variations must be accounted for in some fashion to maintain meaningful solutions. The primary goal of this study is to analyze the feasibility of using a sequential process noise filter for estimating geodynamic parameters over time from the Laser Geodynamics Satellite (LAGEOS) SLR data. This evaluation is achieved by first simulating a sequence of realistic LAGEOS laser ranging observations. These observations are generated using models with known temporal variations in several geodynamic parameters (along track drag and the J(sub 2), J(sub 3), J(sub 4), and J(sub 5) geopotential coefficients). A standard (non-stochastic) filter and a stochastic process noise filter are then utilized to estimate the model parameters from the simulated observations. The standard non-stochastic filter estimates these parameters as constants over consecutive fixed time intervals. Thus, the resulting solutions contain constant estimates of parameters that vary in time which limits the temporal resolution and accuracy of the solution. The stochastic process noise filter estimates these parameters as correlated process noise variables. As a result, the stochastic process noise filter has the potential to estimate the temporal variations more accurately since the constraint of estimating the parameters as constants is eliminated. A comparison of the temporal

Kinetic determinations of accurate relative oxidation potentials of amines with reactive radical cations.

PubMed

Gould, Ian R; Wosinska, Zofia M; Farid, Samir

2006-01-01

Accurate oxidation potentials for organic compounds are critical for the evaluation of thermodynamic and kinetic properties of their radical cations. Except when using a specialized apparatus, electrochemical oxidation of molecules with reactive radical cations is usually an irreversible process, providing peak potentials, E(p), rather than thermodynamically meaningful oxidation potentials, E(ox). In a previous study on amines with radical cations that underwent rapid decarboxylation, we estimated E(ox) by correcting the E(p) from cyclic voltammetry with rate constants for decarboxylation obtained using laser flash photolysis. Here we use redox equilibration experiments to determine accurate relative oxidation potentials for the same amines. We also describe an extension of these experiments to show how relative oxidation potentials can be obtained in the absence of equilibrium, from a complete kinetic analysis of the reversible redox kinetics. The results provide support for the previous cyclic voltammetry/laser flash photolysis method for determining oxidation potentials.

A Multiscale Red Blood Cell Model with Accurate Mechanics, Rheology, and Dynamics

PubMed Central

Fedosov, Dmitry A.; Caswell, Bruce; Karniadakis, George Em

2010-01-01

Abstract Red blood cells (RBCs) have highly deformable viscoelastic membranes exhibiting complex rheological response and rich hydrodynamic behavior governed by special elastic and bending properties and by the external/internal fluid and membrane viscosities. We present a multiscale RBC model that is able to predict RBC mechanics, rheology, and dynamics in agreement with experiments. Based on an analytic theory, the modeled membrane properties can be uniquely related to the experimentally established RBC macroscopic properties without any adjustment of parameters. The RBC linear and nonlinear elastic deformations match those obtained in optical-tweezers experiments. The rheological properties of the membrane are compared with those obtained in optical magnetic twisting cytometry, membrane thermal fluctuations, and creep followed by cell recovery. The dynamics of RBCs in shear and Poiseuille flows is tested against experiments and theoretical predictions, and the applicability of the latter is discussed. Our findings clearly indicate that a purely elastic model for the membrane cannot accurately represent the RBC's rheological properties and its dynamics, and therefore accurate modeling of a viscoelastic membrane is necessary. PMID:20483330

Accurate ocean bottom seismometer positioning method inspired by multilateration technique

USGS Publications Warehouse

Benazzouz, Omar; Pinheiro, Luis M.; Matias, Luis M. A.; Afilhado, Alexandra; Herold, Daniel; Haines, Seth S.

2018-01-01

The positioning of ocean bottom seismometers (OBS) is a key step in the processing flow of OBS data, especially in the case of self popup types of OBS instruments. The use of first arrivals from airgun shots, rather than relying on the acoustic transponders mounted in the OBS, is becoming a trend and generally leads to more accurate positioning due to the statistics from a large number of shots. In this paper, a linearization of the OBS positioning problem via the multilateration technique is discussed. The discussed linear solution solves jointly for the average water layer velocity and the OBS position using only shot locations and first arrival times as input data.

Analytical Solutions for Rumor Spreading Dynamical Model in a Social Network

NASA Astrophysics Data System (ADS)

Fallahpour, R.; Chakouvari, S.; Askari, H.

2015-03-01

In this paper, Laplace Adomian decomposition method is utilized for evaluating of spreading model of rumor. Firstly, a succinct review is constructed on the subject of using analytical methods such as Adomian decomposion method, Variational iteration method and Homotopy Analysis method for epidemic models and biomathematics. In continue a spreading model of rumor with consideration of forgetting mechanism is assumed and subsequently LADM is exerted for solving of it. By means of the aforementioned method, a general solution is achieved for this problem which can be readily employed for assessing of rumor model without exerting any computer program. In addition, obtained consequences for this problem are discussed for different cases and parameters. Furthermore, it is shown the method is so straightforward and fruitful for analyzing equations which have complicated terms same as rumor model. By employing numerical methods, it is revealed LADM is so powerful and accurate for eliciting solutions of this model. Eventually, it is concluded that this method is so appropriate for this problem and it can provide researchers a very powerful vehicle for scrutinizing rumor models in diverse kinds of social networks such as Facebook, YouTube, Flickr, LinkedIn and Tuitor.

Numerical solutions of the semiclassical Boltzmann ellipsoidal-statistical kinetic model equation

PubMed Central

Yang, Jaw-Yen; Yan, Chin-Yuan; Huang, Juan-Chen; Li, Zhihui

2014-01-01

Computations of rarefied gas dynamical flows governed by the semiclassical Boltzmann ellipsoidal-statistical (ES) kinetic model equation using an accurate numerical method are presented. The semiclassical ES model was derived through the maximum entropy principle and conserves not only the mass, momentum and energy, but also contains additional higher order moments that differ from the standard quantum distributions. A different decoding procedure to obtain the necessary parameters for determining the ES distribution is also devised. The numerical method in phase space combines the discrete-ordinate method in momentum space and the high-resolution shock capturing method in physical space. Numerical solutions of two-dimensional Riemann problems for two configurations covering various degrees of rarefaction are presented and various contours of the quantities unique to this new model are illustrated. When the relaxation time becomes very small, the main flow features a display similar to that of ideal quantum gas dynamics, and the present solutions are found to be consistent with existing calculations for classical gas. The effect of a parameter that permits an adjustable Prandtl number in the flow is also studied. PMID:25104904

Solution-Phase Processes of Macromolecular Crystallization

NASA Technical Reports Server (NTRS)

Pusey, Marc L.; Minamitani, Elizabeth Forsythe

2004-01-01

We have proposed, for the tetragonal form of chicken egg lysozyme, that solution phase assembly processes are needed to form the growth units for crystal nucleation and growth. The starting point for the self-association process is the monomeric protein, and the final crystallographic symmetry is defined by the initial dimerization interactions of the monomers and subsequent n-mers formed, which in turn are a function of the crystallization conditions. It has been suggested that multimeric proteins generally incorporate the underlying multimers symmetry into the final crystallographic symmetry. We posed the question of what happens to a protein that is known to grow as an n-mer when it is placed in solution conditions where it is monomeric. The trypsin-treated, or cut, form of the protein canavalin (CCAN) has been shown to nucleate and grow crystals as a trimer from neutral to slightly acidic solutions. Under these conditions the solution is composed almost wholly of trimers. The insoluble protein can be readily dissolved by weakly basic solution, which results in a solution that is monomeric. There are three possible outcomes to an attempt at crystallization of the protein under monomeric (high pH) conditions: 1) we will obtain the same crystals as under trimer conditions, but at different protein concentrations governed by the self association equilibria; 2) we will obtain crystals having a different symmetry, based upon a monomeric growth unit; 3) we will not obtain crystals. Obtaining the first result would be indicative that the solution-phase self-association process is critical to the crystal nucleation and growth process. The second result would be less clear, as it may also reflect a pH-dependent shift in the trimer-trimer molecular interactions. The third result, particularly for experiments in the transition pH's between trimeric and monomeric CCAN, would indicate that the monomer does not crystallize, and that solution phase self association is not part

High-Order Accurate Solutions to the Helmholtz Equation in the Presence of Boundary Singularities

NASA Astrophysics Data System (ADS)

Britt, Darrell Steven, Jr.

Problems of time-harmonic wave propagation arise in important fields of study such as geological surveying, radar detection/evasion, and aircraft design. These often involve highfrequency waves, which demand high-order methods to mitigate the dispersion error. We propose a high-order method for computing solutions to the variable-coefficient inhomogeneous Helmholtz equation in two dimensions on domains bounded by piecewise smooth curves of arbitrary shape with a finite number of boundary singularities at known locations. We utilize compact finite difference (FD) schemes on regular structured grids to achieve highorder accuracy due to their efficiency and simplicity, as well as the capability to approximate variable-coefficient differential operators. In this work, a 4th-order compact FD scheme for the variable-coefficient Helmholtz equation on a Cartesian grid in 2D is derived and tested. The well known limitation of finite differences is that they lose accuracy when the boundary curve does not coincide with the discretization grid, which is a severe restriction on the geometry of the computational domain. Therefore, the algorithm presented in this work combines high-order FD schemes with the method of difference potentials (DP), which retains the efficiency of FD while allowing for boundary shapes that are not aligned with the grid without sacrificing the accuracy of the FD scheme. Additionally, the theory of DP allows for the universal treatment of the boundary conditions. One of the significant contributions of this work is the development of an implementation that accommodates general boundary conditions (BCs). In particular, Robin BCs with discontinuous coefficients are studied, for which we introduce a piecewise parameterization of the boundary curve. Problems with discontinuities in the boundary data itself are also studied. We observe that the design convergence rate suffers whenever the solution loses regularity due to the boundary conditions. This is

Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials.

PubMed

Boereboom, Jelle M; Potestio, Raffaello; Donadio, Davide; Bulo, Rosa E

2016-08-09

Adaptive quantum mechanical (QM)/molecular mechanical (MM) methods enable efficient molecular simulations of chemistry in solution. Reactive subregions are modeled with an accurate QM potential energy expression while the rest of the system is described in a more approximate manner (MM). As solvent molecules diffuse in and out of the reactive region, they are gradually included into (and excluded from) the QM expression. It would be desirable to model such a system with a single adaptive Hamiltonian, but thus far this has resulted in distorted structures at the boundary between the two regions. Solving this long outstanding problem will allow microcanonical adaptive QM/MM simulations that can be used to obtain vibrational spectra and dynamical properties. The difficulty lies in the complex QM potential energy expression, with a many-body expansion that contains higher order terms. Here, we outline a Hamiltonian adaptive multiscale scheme within the framework of many-body potentials. The adaptive expressions are entirely general, and complementary to all standard (nonadaptive) QM/MM embedding schemes available. We demonstrate the merit of our approach on a molecular system defined by two different MM potentials (MM/MM'). For the long-range interactions a numerical scheme is used (particle mesh Ewald), which yields energy expressions that are many-body in nature. Our Hamiltonian approach is the first to provide both energy conservation and the correct solvent structure everywhere in this system.

Accurate Sample Time Reconstruction of Inertial FIFO Data.

PubMed

Stieber, Sebastian; Dorsch, Rainer; Haubelt, Christian

2017-12-13

In the context of modern cyber-physical systems, the accuracy of underlying sensor data plays an increasingly important role in sensor data fusion and feature extraction. The raw events of multiple sensors have to be aligned in time to enable high quality sensor fusion results. However, the growing number of simultaneously connected sensor devices make the energy saving data acquisition and processing more and more difficult. Hence, most of the modern sensors offer a first-in-first-out (FIFO) interface to store multiple data samples and to relax timing constraints, when handling multiple sensor devices. However, using the FIFO interface increases the negative influence of individual clock drifts-introduced by fabrication inaccuracies, temperature changes and wear-out effects-onto the sampling data reconstruction. Furthermore, additional timing offset errors due to communication and software latencies increases with a growing number of sensor devices. In this article, we present an approach for an accurate sample time reconstruction independent of the actual clock drift with the help of an internal sensor timer. Such timers are already available in modern sensors, manufactured in micro-electromechanical systems (MEMS) technology. The presented approach focuses on calculating accurate time stamps using the sensor FIFO interface in a forward-only processing manner as a robust and energy saving solution. The proposed algorithm is able to lower the overall standard deviation of reconstructed sampling periods below 40 μ s, while run-time savings of up to 42% are achieved, compared to single sample acquisition.

A simple robust and accurate a posteriori sub-cell finite volume limiter for the discontinuous Galerkin method on unstructured meshes

NASA Astrophysics Data System (ADS)

Dumbser, Michael; Loubère, Raphaël

2016-08-01

In this paper we propose a simple, robust and accurate nonlinear a posteriori stabilization of the Discontinuous Galerkin (DG) finite element method for the solution of nonlinear hyperbolic PDE systems on unstructured triangular and tetrahedral meshes in two and three space dimensions. This novel a posteriori limiter, which has been recently proposed for the simple Cartesian grid case in [62], is able to resolve discontinuities at a sub-grid scale and is substantially extended here to general unstructured simplex meshes in 2D and 3D. It can be summarized as follows: At the beginning of each time step, an approximation of the local minimum and maximum of the discrete solution is computed for each cell, taking into account also the vertex neighbors of an element. Then, an unlimited discontinuous Galerkin scheme of approximation degree N is run for one time step to produce a so-called candidate solution. Subsequently, an a posteriori detection step checks the unlimited candidate solution at time t n + 1 for positivity, absence of floating point errors and whether the discrete solution has remained within or at least very close to the bounds given by the local minimum and maximum computed in the first step. Elements that do not satisfy all the previously mentioned detection criteria are flagged as troubled cells. For these troubled cells, the candidate solution is discarded as inappropriate and consequently needs to be recomputed. Within these troubled cells the old discrete solution at the previous time tn is scattered onto small sub-cells (Ns = 2 N + 1 sub-cells per element edge), in order to obtain a set of sub-cell averages at time tn. Then, a more robust second order TVD finite volume scheme is applied to update the sub-cell averages within the troubled DG cells from time tn to time t n + 1. The new sub-grid data at time t n + 1 are finally gathered back into a valid cell-centered DG polynomial of degree N by using a classical conservative and higher order

Adsorption of Pd(II) complexes from chloride solutions obtained by leaching chlorinated spent automotive catalysts on ion exchange resin Diaion WA21J.

PubMed

Shen, Shaobo; Pan, Tonglin; Liu, Xinqiang; Yuan, Lei; Zhang, Yongjian; Wang, Jinchao; Guo, Zhanchen

2010-05-01

It was found that Rh, Pd and Pt contained in the spent ceramic automotive catalysts could be effectively extracted by dry chlorination with chlorine. In order to concentrate Pd(II) contained in the chloride solution obtained from the dry chlorination process, thermodynamic and kinetics studies for adsorption of Pd(II) complexes from the chloride solutions on anionic exchange resin Diaion WA21J were carried out. It was found that Pd, Pt, Rh, Al, Fe, Si, Zn and Pb from the chloride solution could be adsorbed on the resin. The isothermal adsorption of Pd(II) was found to fit Freundlich, Langmuir and Dubinin-Kaganer-Radushkevich models under the adsorption conditions. The adsorption of Pd(II) on the resin was favorable according to the values of 1/n and R(L) from Freundlich and Langmuir adsorption isotherms, respectively. The maximum monolayer adsorption capacities Q(max) based on Langmuir adsorption isotherms were 5.70, 4.84 and 4.05 mg/g and the corresponding value X(m) based on Dubinin-Kaganer-Radushkevich were 5.55, 4.69 and 4.01 mg/g at temperatures 18 degrees C, 28 degrees C and 40 degrees C, respectively. The apparent adsorption energies (E(ad)) based on Dubinin-Kaganer-Radushkevich isotherm were -15.43, -16.22 and -23.57 kJ/mol for the temperatures 18 degrees C, 28 degrees C and 40 degrees C, respectively. Chemical adsorption was a main mechanism involved in the adsorption process. Pd(II) adsorption on the resin could be accelerated by increasing the adsorption temperature. The adsorption of Pd(II) from the chloride solution on the resin underwent pseudo-first order kinetic process and the apparent adsorption activation energy E(a) was 15.0 kJ/mol. The intra-particle diffusion was a main rate controlling step in the Pd(II) adsorption process under the adsorption conditions. Copyright 2010 Elsevier Inc. All rights reserved.

Thermodynamics of rock forming crystalline solutions

NASA Technical Reports Server (NTRS)

Saxena, S. K.

1971-01-01

Analysis of phase diagrams and cation distributions within crystalline solutions as means of obtaining thermodynamic data on rock forming crystalline solutions is discussed along with some aspects of partitioning of elements in coexisting phases. Crystalline solutions, components in a silicate mineral, and chemical potentials of these components were defined. Examples were given for calculating thermodynamic mixing functions in the CaW04-SrW04, olivine-chloride solution, and orthopyroxene systems.

An efficient and accurate solution methodology for bilevel multi-objective programming problems using a hybrid evolutionary-local-search algorithm.

PubMed

Deb, Kalyanmoy; Sinha, Ankur

2010-01-01

Bilevel optimization problems involve two optimization tasks (upper and lower level), in which every feasible upper level solution must correspond to an optimal solution to a lower level optimization problem. These problems commonly appear in many practical problem solving tasks including optimal control, process optimization, game-playing strategy developments, transportation problems, and others. However, they are commonly converted into a single level optimization problem by using an approximate solution procedure to replace the lower level optimization task. Although there exist a number of theoretical, numerical, and evolutionary optimization studies involving single-objective bilevel programming problems, not many studies look at the context of multiple conflicting objectives in each level of a bilevel programming problem. In this paper, we address certain intricate issues related to solving multi-objective bilevel programming problems, present challenging test problems, and propose a viable and hybrid evolutionary-cum-local-search based algorithm as a solution methodology. The hybrid approach performs better than a number of existing methodologies and scales well up to 40-variable difficult test problems used in this study. The population sizing and termination criteria are made self-adaptive, so that no additional parameters need to be supplied by the user. The study indicates a clear niche of evolutionary algorithms in solving such difficult problems of practical importance compared to their usual solution by a computationally expensive nested procedure. The study opens up many issues related to multi-objective bilevel programming and hopefully this study will motivate EMO and other researchers to pay more attention to this important and difficult problem solving activity.

Singular perturbation of smoothly evolving Hele-Shaw solutions

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

Siegel, M.; Tanveer, S.

1996-01-01

We present analytical scaling results, confirmed by accurate numerics, to show that there exists a class of smoothly evolving zero surface tension solutions to the Hele-Shaw problem that are significantly perturbed by an arbitrarily small amount of surface tension in order one time. {copyright} {ital 1996 The American Physical Society.}

Metal Ion Speciation and Dissolved Organic Matter Composition in Soil Solutions

NASA Astrophysics Data System (ADS)

Benedetti, M. F.; Ren, Z. L.; Bravin, M.; Tella, M.; Dai, J.

2014-12-01

Knowledge of the speciation of heavy metals and the role of dissolved organic matter (DOM) in soil solution is a key to understand metal mobility and ecotoxicity. In this study, soil column-Donnan membrane technique (SC-DMT) was used to measure metal speciation of Cd, Cu, Ni, Pb, and Zn in eighteen soil solutions, covering a wide range of metal sources and concentrations. DOM composition in these soil solutions was also determined. Our results show that in soil solution Pb and Cu are dominant in complex form, whereas Cd, Ni and Zn mainly exist as free ions; for the whole range of soil solutions, only 26.2% of DOM is reactive and consists mainly of fulvic acid (FA). The metal speciation measured by SC-DMT was compared to the predicted ones obtained via the NICA-Donnan model using the measured FA concentrations. The free ion concentrations predicted by speciation modelling were in good agreement with the measurements. Diffusive gradients in thin-films gels (DGT) were also performed to quantify the labile metal species in the fluxes from solid phase to solution in fourteen soils. The concentrations of metal species detected by DGT were compared with the free ion concentrations measured by DMT and the maximum concentrations calculated based on the predicted metal speciation in SC-DMT soil solutions. It is concluded that both inorganic species and a fraction of FA bound species account for the amount of labile metals measured by DGT, consistent with the dynamic features of this technique. The comparisons between measurements using analytical techniques and mechanistic model predictions provided mutual validation in their performance. Moreover, we show that to make accurate modelling of metal speciation in soil solutions, the knowledge of DOM composition is the crucial information, especially for Cu; like in previous studies the modelling of Pb speciation is not optimal and an updated of Pb generic binding parameters is required to reduce model prediction uncertainties.

The Analytical Solution of the Transient Radial Diffusion Equation with a Nonuniform Loss Term.

NASA Astrophysics Data System (ADS)

Loridan, V.; Ripoll, J. F.; De Vuyst, F.

2017-12-01

Many works have been done during the past 40 years to perform the analytical solution of the radial diffusion equation that models the transport and loss of electrons in the magnetosphere, considering a diffusion coefficient proportional to a power law in shell and a constant loss term. Here, we propose an original analytical method to address this challenge with a nonuniform loss term. The strategy is to match any L-dependent electron losses with a piecewise constant function on M subintervals, i.e., dealing with a constant lifetime on each subinterval. Applying an eigenfunction expansion method, the eigenvalue problem becomes presently a Sturm-Liouville problem with M interfaces. Assuming the continuity of both the distribution function and its first spatial derivatives, we are able to deal with a well-posed problem and to find the full analytical solution. We further show an excellent agreement between both the analytical solutions and the solutions obtained directly from numerical simulations for different loss terms of various shapes and with a diffusion coefficient DLL L6. We also give two expressions for the required number of eigenmodes N to get an accurate snapshot of the analytical solution, highlighting that N is proportional to 1/√t0, where t0 is a time of interest, and that N increases with the diffusion power. Finally, the equilibrium time, defined as the time to nearly reach the steady solution, is estimated by a closed-form expression and discussed. Applications to Earth and also Jupiter and Saturn are discussed.

Diffusiophoresis in one-dimensional solute gradients

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

Ault, Jesse T.; Warren, Patrick B.; Shin, Sangwoo

Here, the diffusiophoretic motion of suspended colloidal particles under one-dimensional solute gradients is solved using numerical and analytical techniques. Similarity solutions are developed for the injection and withdrawal dynamics of particles into semi-infinite pores. Furthermore, a method of characteristics formulation of the diffusion-free particle transport model is presented and integrated to realize particle trajectories. Analytical solutions are presented for the limit of small particle diffusiophoretic mobility Γ p relative to the solute diffusivity D s for particle motions in both semi-infinite and finite domains. Results confirm the build up of local maxima and minima in the propagating particle front dynamics.more » The method of characteristics is shown to successfully predict particle motions and the position of the particle front, although it fails to accurately predict suspended particle concentrations in the vicinity of sharp gradients, such as at the particle front peak seen in some injection cases, where particle diffusion inevitably plays an important role. Results inform the design of applications in which the use of applied solute gradients can greatly enhance particle injection into and withdrawal from pores.« less

Data on energy-band-gap characteristics of composite nanoparticles obtained by modification of the amorphous potassium polytitanate in aqueous solutions of transition metal salts

PubMed Central

Zimnyakov, D.A.; Sevrugin, A.V.; Yuvchenko, S.A.; Fedorov, F.S.; Tretyachenko, E.V.; Vikulova, M.A.; Kovaleva, D.S.; Krugova, E.Y.; Gorokhovsky, A.V.

2016-01-01

Here we present the data on the energy-band-gap characteristics of composite nanoparticles produced by modification of the amorphous potassium polytitanate in aqueous solutions of different transition metal salts. Band gap characteristics are investigated using diffuse reflection spectra of the obtained powders. Calculated logarithmic derivative quantity of the Kubelka–Munk function reveals a presence of local maxima in the regions 0.5–1.5 eV and 1.6–3.0 eV which correspond to band gap values of the investigated materials. The values might be related to the constituents of the composite nanoparticles and intermediate products of their chemical interaction. PMID:27158654

Extremely accurate sequential verification of RELAP5-3D

DOE PAGES

Mesina, George L.; Aumiller, David L.; Buschman, Francis X.

2015-11-19

Large computer programs like RELAP5-3D solve complex systems of governing, closure and special process equations to model the underlying physics of nuclear power plants. Further, these programs incorporate many other features for physics, input, output, data management, user-interaction, and post-processing. For software quality assurance, the code must be verified and validated before being released to users. For RELAP5-3D, verification and validation are restricted to nuclear power plant applications. Verification means ensuring that the program is built right by checking that it meets its design specifications, comparing coding to algorithms and equations and comparing calculations against analytical solutions and method ofmore » manufactured solutions. Sequential verification performs these comparisons initially, but thereafter only compares code calculations between consecutive code versions to demonstrate that no unintended changes have been introduced. Recently, an automated, highly accurate sequential verification method has been developed for RELAP5-3D. The method also provides to test that no unintended consequences result from code development in the following code capabilities: repeating a timestep advancement, continuing a run from a restart file, multiple cases in a single code execution, and modes of coupled/uncoupled operation. In conclusion, mathematical analyses of the adequacy of the checks used in the comparisons are provided.« less

Simple 1H NMR spectroscopic method for assay of salts of the contrast agent diatrizoate in commercial solutions.

PubMed

Hanna, G M; Lau-Cam, C A

1996-01-01

A simple, accurate, and specific 1H NMR spectroscopic method was developed for the assay of diatrizoate meglumine or the combination diatrizoate meglumine and diatrizoate sodium in commercial solutions for injection. A mixture of injectable solution and sodium acetate, the internal standard, was diluted with D2O and the 1H NMR spectrum of the solution was obtained. Two approaches were used to calculate the drug content, based on the integral values for the -N-CO-CH3 protons of diatrizoic acid at 2.23 ppm, and -N-CH3 protons of meglumine at 2.73 ppm, and the CH3-CO-protons of sodium acetate at 1.9 ppm. Recoveries (mean +/- standard deviation) of diatrizoic acid and meglumine from 10 synthetic mixtures of various amounts of these compounds with a fixed amount of internal standard were 100.3 +/- 0.55% and 100.1 +/- 0.98%, respectively. In addition to providing a direct means of simultaneously assaying diatrizoic acid and meglumine, the proposed NMR method can also be used to identify diatrizoate meglumine and each of its molecular components.

Exploring the feasibility of iris recognition for visible spectrum iris images obtained using smartphone camera

NASA Astrophysics Data System (ADS)

Trokielewicz, Mateusz; Bartuzi, Ewelina; Michowska, Katarzyna; Andrzejewska, Antonina; Selegrat, Monika

2015-09-01

In the age of modern, hyperconnected society that increasingly relies on mobile devices and solutions, implementing a reliable and accurate biometric system employing iris recognition presents new challenges. Typical biometric systems employing iris analysis require expensive and complicated hardware. We therefore explore an alternative way using visible spectrum iris imaging. This paper aims at answering several questions related to applying iris biometrics for images obtained in the visible spectrum using smartphone camera. Can irides be successfully and effortlessly imaged using a smartphone's built-in camera? Can existing iris recognition methods perform well when presented with such images? The main advantage of using near-infrared (NIR) illumination in dedicated iris recognition cameras is good performance almost independent of the iris color and pigmentation. Are the images obtained from smartphone's camera of sufficient quality even for the dark irides? We present experiments incorporating simple image preprocessing to find the best visibility of iris texture, followed by a performance study to assess whether iris recognition methods originally aimed at NIR iris images perform well with visible light images. To our best knowledge this is the first comprehensive analysis of iris recognition performance using a database of high-quality images collected in visible light using the smartphones flashlight together with the application of commercial off-the-shelf (COTS) iris recognition methods.

Carbon nanofibers obtained from electrospinning process

NASA Astrophysics Data System (ADS)

Bovi de Oliveira, Juliana; Müller Guerrini, Lília; Sizuka Oishi, Silvia; Rogerio de Oliveira Hein, Luis; dos Santos Conejo, Luíza; Cerqueira Rezende, Mirabel; Cocchieri Botelho, Edson

2018-02-01

In recent years, reinforcements consisting of carbon nanostructures, such as carbon nanotubes, fullerenes, graphenes, and carbon nanofibers have received significant attention due mainly to their chemical inertness and good mechanical, electrical and thermal properties. Since carbon nanofibers comprise a continuous reinforcing with high specific surface area, associated with the fact that they can be obtained at a low cost and in a large amount, they have shown to be advantageous compared to traditional carbon nanotubes. The main objective of this work is the processing of carbon nanofibers, using polyacrylonitrile (PAN) as a precursor, obtained by the electrospinning process via polymer solution, with subsequent use for airspace applications as reinforcement in polymer composites. In this work, firstly PAN nanofibers were produced by electrospinning with diameters in the range of (375 ± 85) nm, using a dimethylformamide solution. Using a furnace, the PAN nanofiber was converted into carbon nanofiber. Morphologies and structures of PAN and carbon nanofibers were investigated by scanning electron microscopy, Raman Spectroscopy, thermogravimetric analyses and differential scanning calorimeter. The resulting residual weight after carbonization was approximately 38% in weight, with a diameters reduction of 50%, and the same showed a carbon yield of 25%. From the analysis of the crystalline structure of the carbonized material, it was found that the material presented a disordered structure.

Magnetic induced heating of nanoparticle solutions

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

Murph, S. Hunyadi; Brown, M.; Coopersmith, K.

2016-12-02

Magnetic induced heating of nanoparticles (NP) provides a useful advantage for many energy transfer applications. This study aims to gain an understanding of the key parameters responsible for maximizing the energy transfer leading to nanoparticle heating through the use of simulations and experimental results. It was found that magnetic field strength, NP concentration, NP composition, and coil size can be controlled to generate accurate temperature profiles in NP aqueous solutions.

Towards Accurate Application Characterization for Exascale (APEX)

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

Hammond, Simon David

Sandia National Laboratories has been engaged in hardware and software codesign activities for a number of years, indeed, it might be argued that prototyping of clusters as far back as the CPLANT machines and many large capability resources including ASCI Red and RedStorm were examples of codesigned solutions. As the research supporting our codesign activities has moved closer to investigating on-node runtime behavior a nature hunger has grown for detailed analysis of both hardware and algorithm performance from the perspective of low-level operations. The Application Characterization for Exascale (APEX) LDRD was a project concieved of addressing some of these concerns.more » Primarily the research was to intended to focus on generating accurate and reproducible low-level performance metrics using tools that could scale to production-class code bases. Along side this research was an advocacy and analysis role associated with evaluating tools for production use, working with leading industry vendors to develop and refine solutions required by our code teams and to directly engage with production code developers to form a context for the application analysis and a bridge to the research community within Sandia. On each of these accounts significant progress has been made, particularly, as this report will cover, in the low-level analysis of operations for important classes of algorithms. This report summarizes the development of a collection of tools under the APEX research program and leaves to other SAND and L2 milestone reports the description of codesign progress with Sandia’s production users/developers.« less

A finite state projection algorithm for the stationary solution of the chemical master equation.

PubMed

Gupta, Ankit; Mikelson, Jan; Khammash, Mustafa

2017-10-21

The chemical master equation (CME) is frequently used in systems biology to quantify the effects of stochastic fluctuations that arise due to biomolecular species with low copy numbers. The CME is a system of ordinary differential equations that describes the evolution of probability density for each population vector in the state-space of the stochastic reaction dynamics. For many examples of interest, this state-space is infinite, making it difficult to obtain exact solutions of the CME. To deal with this problem, the Finite State Projection (FSP) algorithm was developed by Munsky and Khammash [J. Chem. Phys. 124(4), 044104 (2006)], to provide approximate solutions to the CME by truncating the state-space. The FSP works well for finite time-periods but it cannot be used for estimating the stationary solutions of CMEs, which are often of interest in systems biology. The aim of this paper is to develop a version of FSP which we refer to as the stationary FSP (sFSP) that allows one to obtain accurate approximations of the stationary solutions of a CME by solving a finite linear-algebraic system that yields the stationary distribution of a continuous-time Markov chain over the truncated state-space. We derive bounds for the approximation error incurred by sFSP and we establish that under certain stability conditions, these errors can be made arbitrarily small by appropriately expanding the truncated state-space. We provide several examples to illustrate our sFSP method and demonstrate its efficiency in estimating the stationary distributions. In particular, we show that using a quantized tensor-train implementation of our sFSP method, problems admitting more than 100 × 10 6 states can be efficiently solved.

A finite state projection algorithm for the stationary solution of the chemical master equation

NASA Astrophysics Data System (ADS)

Gupta, Ankit; Mikelson, Jan; Khammash, Mustafa

2017-10-01

The chemical master equation (CME) is frequently used in systems biology to quantify the effects of stochastic fluctuations that arise due to biomolecular species with low copy numbers. The CME is a system of ordinary differential equations that describes the evolution of probability density for each population vector in the state-space of the stochastic reaction dynamics. For many examples of interest, this state-space is infinite, making it difficult to obtain exact solutions of the CME. To deal with this problem, the Finite State Projection (FSP) algorithm was developed by Munsky and Khammash [J. Chem. Phys. 124(4), 044104 (2006)], to provide approximate solutions to the CME by truncating the state-space. The FSP works well for finite time-periods but it cannot be used for estimating the stationary solutions of CMEs, which are often of interest in systems biology. The aim of this paper is to develop a version of FSP which we refer to as the stationary FSP (sFSP) that allows one to obtain accurate approximations of the stationary solutions of a CME by solving a finite linear-algebraic system that yields the stationary distribution of a continuous-time Markov chain over the truncated state-space. We derive bounds for the approximation error incurred by sFSP and we establish that under certain stability conditions, these errors can be made arbitrarily small by appropriately expanding the truncated state-space. We provide several examples to illustrate our sFSP method and demonstrate its efficiency in estimating the stationary distributions. In particular, we show that using a quantized tensor-train implementation of our sFSP method, problems admitting more than 100 × 106 states can be efficiently solved.

High order solution of Poisson problems with piecewise constant coefficients and interface jumps

NASA Astrophysics Data System (ADS)

Marques, Alexandre Noll; Nave, Jean-Christophe; Rosales, Rodolfo Ruben

2017-04-01

We present a fast and accurate algorithm to solve Poisson problems in complex geometries, using regular Cartesian grids. We consider a variety of configurations, including Poisson problems with interfaces across which the solution is discontinuous (of the type arising in multi-fluid flows). The algorithm is based on a combination of the Correction Function Method (CFM) and Boundary Integral Methods (BIM). Interface and boundary conditions can be treated in a fast and accurate manner using boundary integral equations, and the associated BIM. Unfortunately, BIM can be costly when the solution is needed everywhere in a grid, e.g. fluid flow problems. We use the CFM to circumvent this issue. The solution from the BIM is used to rewrite the problem as a series of Poisson problems in rectangular domains-which requires the BIM solution at interfaces/boundaries only. These Poisson problems involve discontinuities at interfaces, of the type that the CFM can handle. Hence we use the CFM to solve them (to high order of accuracy) with finite differences and a Fast Fourier Transform based fast Poisson solver. We present 2-D examples of the algorithm applied to Poisson problems involving complex geometries, including cases in which the solution is discontinuous. We show that the algorithm produces solutions that converge with either 3rd or 4th order of accuracy, depending on the type of boundary condition and solution discontinuity.

An Operator Method for Field Moments from the Extended Parabolic Wave Equation and Analytical Solutions of the First and Second Moments for Atmospheric Electromagnetic Wave Propagation

NASA Technical Reports Server (NTRS)

Manning, Robert M.

2004-01-01

The extended wide-angle parabolic wave equation applied to electromagnetic wave propagation in random media is considered. A general operator equation is derived which gives the statistical moments of an electric field of a propagating wave. This expression is used to obtain the first and second order moments of the wave field and solutions are found that transcend those which incorporate the full paraxial approximation at the outset. Although these equations can be applied to any propagation scenario that satisfies the conditions of application of the extended parabolic wave equation, the example of propagation through atmospheric turbulence is used. It is shown that in the case of atmospheric wave propagation and under the Markov approximation (i.e., the delta-correlation of the fluctuations in the direction of propagation), the usual parabolic equation in the paraxial approximation is accurate even at millimeter wavelengths. The comprehensive operator solution also allows one to obtain expressions for the longitudinal (generalized) second order moment. This is also considered and the solution for the atmospheric case is obtained and discussed. The methodology developed here can be applied to any qualifying situation involving random propagation through turbid or plasma environments that can be represented by a spectral density of permittivity fluctuations.

Accurate Arabic Script Language/Dialect Classification

DTIC Science & Technology

2014-01-01

Army Research Laboratory Accurate Arabic Script Language/Dialect Classification by Stephen C. Tratz ARL-TR-6761 January 2014 Approved for public...1197 ARL-TR-6761 January 2014 Accurate Arabic Script Language/Dialect Classification Stephen C. Tratz Computational and Information Sciences...Include area code) Standard Form 298 (Rev. 8/98) Prescribed by ANSI Std. Z39.18 January 2014 Final Accurate Arabic Script Language/Dialect Classification

Accurate collision-induced line-coupling parameters for the fundamental band of CO in He - Close coupling and coupled states scattering calculations

NASA Technical Reports Server (NTRS)

Green, Sheldon; Boissoles, J.; Boulet, C.

1988-01-01

The first accurate theoretical values for off-diagonal (i.e., line-coupling) pressure-broadening cross sections are presented. Calculations were done for CO perturbed by He at thermal collision energies using an accurate ab initio potential energy surface. Converged close coupling, i.e., numerically exact values, were obtained for coupling to the R(0) and R(2) lines. These were used to test the coupled states (CS) and infinite order sudden (IOS) approximate scattering methods. CS was found to be of quantitative accuracy (a few percent) and has been used to obtain coupling values for lines to R(10). IOS values are less accurate, but, owing to their simplicity, may nonetheless prove useful as has been recently demonstrated.

Accurate determination of the charge transfer efficiency of photoanodes for solar water splitting.

PubMed

Klotz, Dino; Grave, Daniel A; Rothschild, Avner

2017-08-09

The oxygen evolution reaction (OER) at the surface of semiconductor photoanodes is critical for photoelectrochemical water splitting. This reaction involves photo-generated holes that oxidize water via charge transfer at the photoanode/electrolyte interface. However, a certain fraction of the holes that reach the surface recombine with electrons from the conduction band, giving rise to the surface recombination loss. The charge transfer efficiency, η t , defined as the ratio between the flux of holes that contribute to the water oxidation reaction and the total flux of holes that reach the surface, is an important parameter that helps to distinguish between bulk and surface recombination losses. However, accurate determination of η t by conventional voltammetry measurements is complicated because only the total current is measured and it is difficult to discern between different contributions to the current. Chopped light measurement (CLM) and hole scavenger measurement (HSM) techniques are widely employed to determine η t , but they often lead to errors resulting from instrumental as well as fundamental limitations. Intensity modulated photocurrent spectroscopy (IMPS) is better suited for accurate determination of η t because it provides direct information on both the total photocurrent and the surface recombination current. However, careful analysis of IMPS measurements at different light intensities is required to account for nonlinear effects. This work compares the η t values obtained by these methods using heteroepitaxial thin-film hematite photoanodes as a case study. We show that a wide spread of η t values is obtained by different analysis methods, and even within the same method different values may be obtained depending on instrumental and experimental conditions such as the light source and light intensity. Statistical analysis of the results obtained for our model hematite photoanode show good correlation between different methods for

On canonical cylinder sections for accurate determination of contact angle in microgravity

NASA Technical Reports Server (NTRS)

Concus, Paul; Finn, Robert; Zabihi, Farhad

1992-01-01

Large shifts of liquid arising from small changes in certain container shapes in zero gravity can be used as a basis for accurately determining contact angle. Canonical geometries for this purpose, recently developed mathematically, are investigated here computationally. It is found that the desired nearly-discontinuous behavior can be obtained and that the shifts of liquid have sufficient volume to be readily observed.

Thermodynamically accurate modeling of the catalytic cycle of photosynthetic oxygen evolution: a mathematical solution to asymmetric Markov chains.

PubMed

Vinyard, David J; Zachary, Chase E; Ananyev, Gennady; Dismukes, G Charles

2013-07-01

Forty-three years ago, Kok and coworkers introduced a phenomenological model describing period-four oscillations in O2 flash yields during photosynthetic water oxidation (WOC), which had been first reported by Joliot and coworkers. The original two-parameter Kok model was subsequently extended in its level of complexity to better simulate diverse data sets, including intact cells and isolated PSII-WOCs, but at the expense of introducing physically unrealistic assumptions necessary to enable numerical solutions. To date, analytical solutions have been found only for symmetric Kok models (inefficiencies are equally probable for all intermediates, called "S-states"). However, it is widely accepted that S-state reaction steps are not identical and some are not reversible (by thermodynamic restraints) thereby causing asymmetric cycles. We have developed a mathematically more rigorous foundation that eliminates unphysical assumptions known to be in conflict with experiments and adopts a new experimental constraint on solutions. This new algorithm termed STEAMM for S-state Transition Eigenvalues of Asymmetric Markov Models enables solutions to models having fewer adjustable parameters and uses automated fitting to experimental data sets, yielding higher accuracy and precision than the classic Kok or extended Kok models. This new tool provides a general mathematical framework for analyzing damped oscillations arising from any cycle period using any appropriate Markov model, regardless of symmetry. We illustrate applications of STEAMM that better describe the intrinsic inefficiencies for photon-to-charge conversion within PSII-WOCs that are responsible for damped period-four and period-two oscillations of flash O2 yields across diverse species, while using simpler Markov models free from unrealistic assumptions. Copyright © 2013 Elsevier B.V. All rights reserved.

Evaluation of taste solutions by sensor fusion

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

Kojima, Yohichiro; Sato, Eriko; Atobe, Masahiko

In our previous studies, properties of taste solutions were discriminated based on sound velocity and amplitude of ultrasonic waves propagating through the solutions. However, to make this method applicable to beverages which contain many taste substances, further studies are required. In this study, the waveform of an ultrasonic wave with frequency of approximately 5 MHz propagating through a solution was measured and subjected to frequency analysis. Further, taste sensors require various techniques of sensor fusion to effectively obtain chemical and physical parameter of taste solutions. A sensor fusion method of ultrasonic wave sensor and various sensors, such as the surfacemore » plasmon resonance (SPR) sensor, to estimate tastes were proposed and examined in this report. As a result, differences among pure water and two basic taste solutions were clearly observed as differences in their properties. Furthermore, a self-organizing neural network was applied to obtained data which were used to clarify the differences among solutions.« less

Solution-based circuits enable rapid and multiplexed pathogen detection.

PubMed

Lam, Brian; Das, Jagotamoy; Holmes, Richard D; Live, Ludovic; Sage, Andrew; Sargent, Edward H; Kelley, Shana O

2013-01-01

Electronic readout of markers of disease provides compelling simplicity, sensitivity and specificity in the detection of small panels of biomarkers in clinical samples; however, the most important emerging tests for disease, such as infectious disease speciation and antibiotic-resistance profiling, will need to interrogate samples for many dozens of biomarkers. Electronic readout of large panels of markers has been hampered by the difficulty of addressing large arrays of electrode-based sensors on inexpensive platforms. Here we report a new concept--solution-based circuits formed on chip--that makes highly multiplexed electrochemical sensing feasible on passive chips. The solution-based circuits switch the information-carrying signal readout channels and eliminate all measurable crosstalk from adjacent, biomolecule-specific microsensors. We build chips that feature this advance and prove that they analyse unpurified samples successfully, and accurately classify pathogens at clinically relevant concentrations. We also show that signature molecules can be accurately read 2  minutes after sample introduction.

Impact of ambiguity resolution and application of transformation parameters obtained by regional GNSS network in Precise Point Positioning

NASA Astrophysics Data System (ADS)

Gandolfi, S.; Poluzzi, L.; Tavasci, L.

2012-12-01

Precise Point Positioning (PPP) is one of the possible approaches for GNSS data processing. As known this technique is faster and more flexible compared to the others which are based on a differenced approach and constitute a reliable methods for accurate positioning of remote GNSS stations, even in some remote area such as Antarctica. Until few years ago one of the major limits of the method was the impossibility to resolve the ambiguity as integer but nowadays many methods are available to resolve this aspect. The first software package permitting a PPP solution was the GIPSY OASIS realized, developed and maintained by JPL (NASA). JPL produce also orbits and files ready to be used with GIPSY. Recently, using these products came possible to resolve ambiguities improving the stability of solutions. PPP permit to estimate position into the reference frame of the orbits (IGS) and when coordinate in others reference frames, such al ITRF, are needed is necessary to apply a transformation. Within his products JPL offer, for each day, a global 7 parameter transformation that permit to locate the survey into the ITRF RF. In some cases it's also possible to create a costumed process and obtain analogous parameters using local/regional reference network of stations which coordinates are available also in the desired reference frame. In this work some tests on accuracy has been carried out comparing different PPP solutions obtained using the same software packages (GIPSY) but considering the ambiguity resolution, the global and regional transformation parameters. In particular two test area have been considered, first one located in Antarctica and the second one in Italy. Aim of the work is the evaluation of the impact of ambiguity resolution and the use of local/regional transformation parameter in the final solutions. Tests shown how the ambiguity resolution improve the precision, especially in the EAST component with a scattering reduction about 8%. And the use of global

Accurately tuning the charge on giant polyoxometalate type Keplerates through stoichiometric interaction with cationic surfactants.

PubMed

Kistler, Melissa L; Patel, Komal G; Liu, Tianbo

2009-07-07

We report an approach of exploring the interaction between cationic surfactants and a type of structurally well-defined, spherical "Keplerate" polyoxometalate (POM) macroanionic molecular clusters, {Mo72V30}, in aqueous solution. The effectiveness of the interaction can be determined by monitoring the size change of the "blackberry" supramolecular structures formed by the self-assembly of {Mo72V30} macroions, which is determined by the effective charge density on the macroions. Long-chain surfactants (CTAB and CTAT) can interact with {Mo72V30} macroions stoichiometrically and lower their charge density. Consequently, the blackberry size decreases continuously with increasing surfactant concentration in solution. On the other hand, for short-chain surfactants (e.g., OTAB), a larger fraction of surfactants exist as discrete chains in solution and do not strongly interact with the macroions. This approach shows that a controllable amount of suitable surfactants can accurately tune the charge on large molecular clusters.

Solubility Limits of Dibutyl Phosphoric Acid in Uranium Solutions at SRS

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

Thompson, M.C.; Pierce, R.A.; Ray, R.J.

1998-06-01

The Savannah River Site has enriched uranium (EU) solution which has been stored for almost 10 years since being purified in the second uranium cycle of the H area solvent extraction process. The concentrations in solution are {tilde 6} g/L U and about 0.1 M nitric acid. Residual tributylphosphate in the solutions has slowly hydrolyzed to form dibutyl phosphoric acid (HDBP) at concentrations averaging 50 mg/L. Uranium is known to form compounds with DBP which have limited solubility. The potential to form uranium-DBP solids raises a nuclear criticality safety issue. SRTC tests have shown that U-DBP solids will precipitate atmore » concentrations potentially attainable during storage of enriched uranium solutions. Evaporation of the existing EUS solution without additional acidification could result in the precipitation of U-DBP solids if DBP concentration in the resulting solution exceeds 110 ppm at ambient temperature. The same potential exists for evaporation of unwashed 1CU solutions. The most important variables of interest for present plant operations are HNO{sub 3} and DBP concentrations. Temperature is also an important variable controlling precipitation. The data obtained in these tests can be used to set operating and safety limits for the plant. It is recommended that the data for 0 degrees C with 0.5 M HNO{sub 3} be used for setting the limits. The limit would be 80 mg/L which is 3 standard deviations below the average of 86 observed in the tests. The data shows that super-saturation can occur when the DBP concentration is as much as 50 percent above the solubility limit. However, super-saturation cannot be relied on for maintaining nuclear criticality safety. The analytical method for determining DBP concentration in U solutions was improved so that analyses for a solution are accurate to within 10 percent. However, the overall uncertainty of results for periodic samples of the existing EUS solutions was only reduced slightly. Thus, sampling appears

Accurate solid solution range of BiMnxFe3-xO6 and low temperature magnetism

NASA Astrophysics Data System (ADS)

Jiang, Pengfei; Yue, Mufei; Cong, Rihong; Gao, Wenliang; Yang, Tao

2017-11-01

BiMnxFe3-xO6 (x = 1) represents a new type of oxide structure containing Bi3+ and competing magnetic super-exchanges. In literature, multiple magnetic states were realized at low temperatures in BiMnFe2O6, and the hypothetical parent compounds (BiMn3O6, BiFe3O6) were predicted to be different in magnetism. Herein, we performed a careful study on the syntheses of BiMnxFe3-xO6 at ambient pressure, and the solid solution range was determined to be 0.9 ≤ x ≤ 1.3 by Rietveld refinements on high-quality powder X-ray diffraction data. Due to the very similar cationic size of Mn3+ and Fe3+, and possibly the structural rigidity, there was no significant structure change in the whole range of solid solution. The magnetic behavior of BiMnxFe3-xO6 (x = 1.2, 1.22, 1.26, 1.28 and 1.3) was generally similar to BiMnFe2O6, while the relative higher concentration of Mn3+ led to the decreasing of the antiferromagnetic ordering temperature.

Antibacterial activity of silver nanoparticles obtained by pulsed laser ablation in pure water and in chloride solution.

PubMed

Perito, Brunella; Giorgetti, Emilia; Marsili, Paolo; Muniz-Miranda, Maurizio

2016-01-01

Silver nanoparticles (AgNPs) have increasingly gained importance as antibacterial agents with applications in several fields due to their strong, broad-range antimicrobial properties. AgNP synthesis by pulsed laser ablation in liquid (PLAL) permits the preparation of stable Ag colloids in pure solvents without capping or stabilizing agents, producing AgNPs more suitable for biomedical applications than those prepared with common, wet chemical preparation techniques. To date, only a few investigations into the antimicrobial effect of AgNPs produced by PLAL have been performed. These have mainly been performed by ablation in water with nanosecond pulse widths. We previously observed a strong surface-enhanced Raman scattering (SERS) signal from such AgNPs by "activating" the NP surface by the addition of a small quantity of LiCl to the colloid. Such surface effects could also influence the antimicrobial activity of the NPs. Their activity, on the other hand, could also be affected by other parameters linked to the ablation conditions, such as the pulse width. The antibacterial activity of AgNPs was evaluated for NPs obtained either by nanosecond (ns) or picosecond (ps) PLAL using a 1064 nm ablation wavelength, in pure water or in LiCl aqueous solution, with Escherichia coli and Bacillus subtilis as references for Gram-negative and Gram-positive bacteria, respectively. In all cases, AgNPs with an average diameter less than 10 nm were obtained, which has been shown in previous works to be the most effective size for bactericidal activity. The measured zeta-potential values were very negative, indicating excellent long-term colloidal stability. Antibacterial activity was observed against both microorganisms for the four AgNP formulations, but the ps-ablated nanoparticles were shown to more effectively inhibit the growth of both microorganisms. Moreover, LiCl modified AgNPs were the most effective, showing minimum inhibitory concentration (MIC) values in a restricted

Accurate Time/Frequency Transfer Method Using Bi-Directional WDM Transmission

NASA Technical Reports Server (NTRS)

Imaoka, Atsushi; Kihara, Masami

1996-01-01

An accurate time transfer method is proposed using b-directional wavelength division multiplexing (WDM) signal transmission along a single optical fiber. This method will be used in digital telecommunication networks and yield a time synchronization accuracy of better than 1 ns for long transmission lines over several tens of kilometers. The method can accurately measure the difference in delay between two wavelength signals caused by the chromatic dispersion of the fiber in conventional simple bi-directional dual-wavelength frequency transfer methods. We describe the characteristics of this difference in delay and then show that the accuracy of the delay measurements can be obtained below 0.1 ns by transmitting 156 Mb/s times reference signals of 1.31 micrometer and 1.55 micrometers along a 50 km fiber using the proposed method. The sub-nanosecond delay measurement using the simple bi-directional dual-wavelength transmission along a 100 km fiber with a wavelength spacing of 1 nm in the 1.55 micrometer range is also shown.

Accurate color synthesis of three-dimensional objects in an image

NASA Astrophysics Data System (ADS)

Xin, John H.; Shen, Hui-Liang

2004-05-01

Our study deals with color synthesis of a three-dimensional object in an image; i.e., given a single image, a target color can be accurately mapped onto the object such that the color appearance of the synthesized object closely resembles that of the actual one. As it is almost impossible to acquire the complete geometric description of the surfaces of an object in an image, this study attempted to recover the implicit description of geometry for the color synthesis. The description was obtained from either a series of spectral reflectances or the RGB signals at different surface positions on the basis of the dichromatic reflection model. The experimental results showed that this implicit image-based representation is related to the object geometry and is sufficient for accurate color synthesis of three-dimensional objects in an image. The method established is applicable to the color synthesis of both rigid and deformable objects and should contribute to color fidelity in virtual design, manufacturing, and retailing.

Solutions of the Taylor-Green Vortex Problem Using High-Resolution Explicit Finite Difference Methods

NASA Technical Reports Server (NTRS)

DeBonis, James R.

2013-01-01

A computational fluid dynamics code that solves the compressible Navier-Stokes equations was applied to the Taylor-Green vortex problem to examine the code s ability to accurately simulate the vortex decay and subsequent turbulence. The code, WRLES (Wave Resolving Large-Eddy Simulation), uses explicit central-differencing to compute the spatial derivatives and explicit Low Dispersion Runge-Kutta methods for the temporal discretization. The flow was first studied and characterized using Bogey & Bailley s 13-point dispersion relation preserving (DRP) scheme. The kinetic energy dissipation rate, computed both directly and from the enstrophy field, vorticity contours, and the energy spectra are examined. Results are in excellent agreement with a reference solution obtained using a spectral method and provide insight into computations of turbulent flows. In addition the following studies were performed: a comparison of 4th-, 8th-, 12th- and DRP spatial differencing schemes, the effect of the solution filtering on the results, the effect of large-eddy simulation sub-grid scale models, and the effect of high-order discretization of the viscous terms.

Rapid and accurate peripheral nerve detection using multipoint Raman imaging (Conference Presentation)

NASA Astrophysics Data System (ADS)

Kumamoto, Yasuaki; Minamikawa, Takeo; Kawamura, Akinori; Matsumura, Junichi; Tsuda, Yuichiro; Ukon, Juichiro; Harada, Yoshinori; Tanaka, Hideo; Takamatsu, Tetsuro

2017-02-01

Nerve-sparing surgery is essential to avoid functional deficits of the limbs and organs. Raman scattering, a label-free, minimally invasive, and accurate modality, is one of the best candidate technologies to detect nerves for nerve-sparing surgery. However, Raman scattering imaging is too time-consuming to be employed in surgery. Here we present a rapid and accurate nerve visualization method using a multipoint Raman imaging technique that has enabled simultaneous spectra measurement from different locations (n=32) of a sample. Five sec is sufficient for measuring n=32 spectra with good S/N from a given tissue. Principal component regression discriminant analysis discriminated spectra obtained from peripheral nerves (n=863 from n=161 myelinated nerves) and connective tissue (n=828 from n=121 tendons) with sensitivity and specificity of 88.3% and 94.8%, respectively. To compensate the spatial information of a multipoint-Raman-derived tissue discrimination image that is too sparse to visualize nerve arrangement, we used morphological information obtained from a bright-field image. When merged with the sparse tissue discrimination image, a morphological image of a sample shows what portion of Raman measurement points in arbitrary structure is determined as nerve. Setting a nerve detection criterion on the portion of "nerve" points in the structure as 40% or more, myelinated nerves (n=161) and tendons (n=121) were discriminated with sensitivity and specificity of 97.5%. The presented technique utilizing a sparse multipoint Raman image and a bright-field image has enabled rapid, safe, and accurate detection of peripheral nerves.

Numerical solution of the incompressible Navier-Stokes equations. Ph.D. Thesis - Stanford Univ., Mar. 1989

NASA Technical Reports Server (NTRS)

Rogers, Stuart E.

1990-01-01

The current work is initiated in an effort to obtain an efficient, accurate, and robust algorithm for the numerical solution of the incompressible Navier-Stokes equations in two- and three-dimensional generalized curvilinear coordinates for both steady-state and time-dependent flow problems. This is accomplished with the use of the method of artificial compressibility and a high-order flux-difference splitting technique for the differencing of the convective terms. Time accuracy is obtained in the numerical solutions by subiterating the equations in psuedo-time for each physical time step. The system of equations is solved with a line-relaxation scheme which allows the use of very large pseudo-time steps leading to fast convergence for steady-state problems as well as for the subiterations of time-dependent problems. Numerous laminar test flow problems are computed and presented with a comparison against analytically known solutions or experimental results. These include the flow in a driven cavity, the flow over a backward-facing step, the steady and unsteady flow over a circular cylinder, flow over an oscillating plate, flow through a one-dimensional inviscid channel with oscillating back pressure, the steady-state flow through a square duct with a 90 degree bend, and the flow through an artificial heart configuration with moving boundaries. An adequate comparison with the analytical or experimental results is obtained in all cases. Numerical comparisons of the upwind differencing with central differencing plus artificial dissipation indicates that the upwind differencing provides a much more robust algorithm, which requires significantly less computing time. The time-dependent problems require on the order of 10 to 20 subiterations, indicating that the elliptical nature of the problem does require a substantial amount of computing effort.

A Semi-implicit Method for Time Accurate Simulation of Compressible Flow

NASA Astrophysics Data System (ADS)

Wall, Clifton; Pierce, Charles D.; Moin, Parviz

2001-11-01

A semi-implicit method for time accurate simulation of compressible flow is presented. The method avoids the acoustic CFL limitation, allowing a time step restricted only by the convective velocity. Centered discretization in both time and space allows the method to achieve zero artificial attenuation of acoustic waves. The method is an extension of the standard low Mach number pressure correction method to the compressible Navier-Stokes equations, and the main feature of the method is the solution of a Helmholtz type pressure correction equation similar to that of Demirdžić et al. (Int. J. Num. Meth. Fluids, Vol. 16, pp. 1029-1050, 1993). The method is attractive for simulation of acoustic combustion instabilities in practical combustors. In these flows, the Mach number is low; therefore the time step allowed by the convective CFL limitation is significantly larger than that allowed by the acoustic CFL limitation, resulting in significant efficiency gains. Also, the method's property of zero artificial attenuation of acoustic waves is important for accurate simulation of the interaction between acoustic waves and the combustion process. The method has been implemented in a large eddy simulation code, and results from several test cases will be presented.

38 CFR 4.46 - Accurate measurement.

Code of Federal Regulations, 2011 CFR

2011-07-01

... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate... indispensable in examinations conducted within the Department of Veterans Affairs. Muscle atrophy must also be...

38 CFR 4.46 - Accurate measurement.

Code of Federal Regulations, 2014 CFR

2014-07-01

... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate... indispensable in examinations conducted within the Department of Veterans Affairs. Muscle atrophy must also be...

38 CFR 4.46 - Accurate measurement.

Code of Federal Regulations, 2010 CFR

2010-07-01

... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate... indispensable in examinations conducted within the Department of Veterans Affairs. Muscle atrophy must also be...

38 CFR 4.46 - Accurate measurement.

Code of Federal Regulations, 2013 CFR

2013-07-01

... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate... indispensable in examinations conducted within the Department of Veterans Affairs. Muscle atrophy must also be...

38 CFR 4.46 - Accurate measurement.

Code of Federal Regulations, 2012 CFR

2012-07-01

... RATING DISABILITIES Disability Ratings The Musculoskeletal System § 4.46 Accurate measurement. Accurate... indispensable in examinations conducted within the Department of Veterans Affairs. Muscle atrophy must also be...

A multiscale red blood cell model with accurate mechanics, rheology, and dynamics.

PubMed

Fedosov, Dmitry A; Caswell, Bruce; Karniadakis, George Em

2010-05-19

Red blood cells (RBCs) have highly deformable viscoelastic membranes exhibiting complex rheological response and rich hydrodynamic behavior governed by special elastic and bending properties and by the external/internal fluid and membrane viscosities. We present a multiscale RBC model that is able to predict RBC mechanics, rheology, and dynamics in agreement with experiments. Based on an analytic theory, the modeled membrane properties can be uniquely related to the experimentally established RBC macroscopic properties without any adjustment of parameters. The RBC linear and nonlinear elastic deformations match those obtained in optical-tweezers experiments. The rheological properties of the membrane are compared with those obtained in optical magnetic twisting cytometry, membrane thermal fluctuations, and creep followed by cell recovery. The dynamics of RBCs in shear and Poiseuille flows is tested against experiments and theoretical predictions, and the applicability of the latter is discussed. Our findings clearly indicate that a purely elastic model for the membrane cannot accurately represent the RBC's rheological properties and its dynamics, and therefore accurate modeling of a viscoelastic membrane is necessary. Copyright 2010 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Feedback about More Accurate versus Less Accurate Trials: Differential Effects on Self-Confidence and Activation

ERIC Educational Resources Information Center

Badami, Rokhsareh; VaezMousavi, Mohammad; Wulf, Gabriele; Namazizadeh, Mahdi

2012-01-01

One purpose of the present study was to examine whether self-confidence or anxiety would be differentially affected by feedback from more accurate rather than less accurate trials. The second purpose was to determine whether arousal variations (activation) would predict performance. On Day 1, participants performed a golf putting task under one of…

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

NASA Astrophysics Data System (ADS)

Shavalikul, Akamol

In this current study, the flow field in the Pennsylvania State University Axial Flow Turbine Research Facility (AFTRF) was simulated. This study examined four sets of simulations. The first two sets are for an individual NGV and for an individual rotor. The last two sets use a multiple reference frames approach for a complete turbine stage with two different interface models: a steady circumferential average approach called a mixing plane model, and a time accurate flow simulation approach called a sliding mesh model. The NGV passage flow field was simulated using a three-dimensional Reynolds Averaged Navier-Stokes finite volume solver (RANS) with a standard kappa -- epsilon turbulence model. The mean flow distributions on the NGV surfaces and endwall surfaces were computed. The numerical solutions indicate that two passage vortices begin to be observed approximately at the mid axial chord of the NGV suction surface. The first vortex is a casing passage vortex which occurs at the corner formed by the NGV suction surface and the casing. This vortex is created by the interaction of the passage flow and the radially inward flow, while the second vortex, the hub passage vortex, is observed near the hub. These two vortices become stronger towards the NGV trailing edge. By comparing the results from the X/Cx = 1.025 plane and the X/Cx = 1.09 plane, it can be concluded that the NGV wake decays rapidly within a short axial distance downstream of the NGV. For the rotor, a set of simulations was carried out to examine the flow fields associated with different pressure side tip extension configurations, which are designed to reduce the tip leakage flow. The simulation results show that significant reductions in tip leakage mass flow rate and aerodynamic loss reduction are possible by using suitable tip platform extensions located near the pressure side corner of the blade tip. The computations used realistic turbine rotor inlet flow conditions in a linear cascade arrangement

Automated MAD and MIR structure solution

PubMed Central

Terwilliger, Thomas C.; Berendzen, Joel

1999-01-01

Obtaining an electron-density map from X-ray diffraction data can be difficult and time-consuming even after the data have been collected, largely because MIR and MAD structure determinations currently require many subjective evaluations of the qualities of trial heavy-atom partial structures before a correct heavy-atom solution is obtained. A set of criteria for evaluating the quality of heavy-atom partial solutions in macromolecular crystallography have been developed. These have allowed the conversion of the crystal structure-solution process into an optimization problem and have allowed its automation. The SOLVE software has been used to solve MAD data sets with as many as 52 selenium sites in the asymmetric unit. The automated structure-solution process developed is a major step towards the fully automated structure-determination, model-building and refinement procedure which is needed for genomic scale structure determinations. PMID:10089316

New conditions for obtaining the exact solutions of the general Riccati equation.

PubMed

Bougoffa, Lazhar

2014-01-01

We propose a direct method for solving the general Riccati equation y' = f(x) + g(x)y + h(x)y(2). We first reduce it into an equivalent equation, and then we formulate the relations between the coefficients functions f(x), g(x), and h(x) of the equation to obtain an equivalent separable equation from which the previous equation can be solved in closed form. Several examples are presented to demonstrate the efficiency of this method.

A carbon CT system: how to obtain accurate stopping power ratio using a Bragg peak reduction technique

NASA Astrophysics Data System (ADS)

Lee, Sung Hyun; Sunaguchi, Naoki; Hirano, Yoshiyuki; Kano, Yosuke; Liu, Chang; Torikoshi, Masami; Ohno, Tatsuya; Nakano, Takashi; Kanai, Tatsuaki

2018-02-01

In this study, we investigate the performance of the Gunma University Heavy Ion Medical Center’s ion computed tomography (CT) system, which measures the residual range of a carbon-ion beam using a fluoroscopy screen, a charge-coupled-device camera, and a moving wedge absorber and collects CT reconstruction images from each projection angle. Each 2D image was obtained by changing the polymethyl methacrylate (PMMA) thickness, such that all images for one projection could be expressed as the depth distribution in PMMA. The residual range as a function of PMMA depth was related to the range in water through a calibration factor, which was determined by comparing the PMMA-equivalent thickness measured by the ion CT system to the water-equivalent thickness measured by a water column. Aluminium, graphite, PMMA, and five biological phantoms were placed in a sample holder, and the residual range for each was quantified simultaneously. A novel method of CT reconstruction to correct for the angular deflection of incident carbon ions in the heterogeneous region utilising the Bragg peak reduction (BPR) is also introduced in this paper, and its performance is compared with other methods present in the literature such as the decomposition and differential methods. Stopping power ratio values derived with the BPR method from carbon-ion CT images matched closely with the true water-equivalent length values obtained from the validation slab experiment.

Time-Accurate Numerical Prediction of Free Flight Aerodynamics of a Finned Projectile

DTIC Science & Technology

2005-09-01

develop (with fewer dollars) more lethal and effective munitions. The munitions must stay abreast of the latest technology available to our...consuming. Computer simulations can and have provided an effective means of determining the unsteady aerodynamics and flight mechanics of guided projectile...Recently, the time-accurate technique was used to obtain improved results for Magnus moment and roll damping moment of a spinning projectile at transonic

Electron Conduction in Organic Solutions

DTIC Science & Technology

1991-11-10

solutions, both eq(3) and eq(4) are diffusion controlled reactions, in agreement with Geske and Maid’s polarographic study of NB 10 . The decrease in... Geske , D.H., Maki, A. H. J. Am. Chem. Soc. 1960, 82, 2671. 11. Keq is calculated using EI/2 values obtained in dilute solutions (ref. 10) for eq. (3) (El

Accurate Thermal Stresses for Beams: Normal Stress

NASA Technical Reports Server (NTRS)

Johnson, Theodore F.; Pilkey, Walter D.

2002-01-01

Formulations for a general theory of thermoelasticity to generate accurate thermal stresses for structural members of aeronautical vehicles were developed in 1954 by Boley. The formulation also provides three normal stresses and a shear stress along the entire length of the beam. The Poisson effect of the lateral and transverse normal stresses on a thermally loaded beam is taken into account in this theory by employing an Airy stress function. The Airy stress function enables the reduction of the three-dimensional thermal stress problem to a two-dimensional one. Numerical results from the general theory of thermoelasticity are compared to those obtained from strength of materials. It is concluded that the theory of thermoelasticity for prismatic beams proposed in this paper can be used instead of strength of materials when precise stress results are desired.

Accurate Thermal Stresses for Beams: Normal Stress

NASA Technical Reports Server (NTRS)

Johnson, Theodore F.; Pilkey, Walter D.

2003-01-01

Formulations for a general theory of thermoelasticity to generate accurate thermal stresses for structural members of aeronautical vehicles were developed in 1954 by Boley. The formulation also provides three normal stresses and a shear stress along the entire length of the beam. The Poisson effect of the lateral and transverse normal stresses on a thermally loaded beam is taken into account in this theory by employing an Airy stress function. The Airy stress function enables the reduction of the three-dimensional thermal stress problem to a two-dimensional one. Numerical results from the general theory of thermoelasticity are compared to those obtained from strength of materials. It is concluded that the theory of thermoelasticity for prismatic beams proposed in this paper can be used instead of strength of materials when precise stress results are desired.

Methods for predicting properties and tailoring salt solutions for industrial processes

NASA Technical Reports Server (NTRS)

Ally, Moonis R.

1993-01-01

An algorithm developed at Oak Ridge National Laboratory accurately and quickly predicts thermodynamic properties of concentrated aqueous salt solutions. This algorithm is much simpler and much faster than other modeling schemes and is unique because it can predict solution behavior at very high concentrations and under varying conditions. Typical industrial applications of this algorithm would be in manufacture of inorganic chemicals by crystallization, thermal storage, refrigeration and cooling, extraction of metals, emissions controls, etc.

Toward Accurate On-Ground Attitude Determination for the Gaia Spacecraft

NASA Astrophysics Data System (ADS)

Samaan, Malak A.

2010-03-01

The work presented in this paper concerns the accurate On-Ground Attitude (OGA) reconstruction for the astrometry spacecraft Gaia in the presence of disturbance and of control torques acting on the spacecraft. The reconstruction of the expected environmental torques which influence the spacecraft dynamics will be also investigated. The telemetry data from the spacecraft will include the on-board real-time attitude, which is of order of several arcsec. This raw attitude is the starting point for the further attitude reconstruction. The OGA will use the inputs from the field coordinates of known stars (attitude stars) and also the field coordinate differences of objects on the Sky Mapper (SM) and Astrometric Field (AF) payload instruments to improve this raw attitude. The on-board attitude determination uses a Kalman Filter (KF) to minimize the attitude errors and produce a more accurate attitude estimation than the pure star tracker measurement. Therefore the first approach for the OGA will be an adapted version of KF. Furthermore, we will design a batch least squares algorithm to investigate how to obtain a more accurate OGA estimation. Finally, a comparison between these different attitude determination techniques in terms of accuracy, robustness, speed and memory required will be evaluated in order to choose the best attitude algorithm for the OGA. The expected resulting accuracy for the OGA determination will be on the order of milli-arcsec.

The contribution of an asthma diagnostic consultation service in obtaining an accurate asthma diagnosis for primary care patients: results of a real-life study.

PubMed

Gillis, R M E; van Litsenburg, W; van Balkom, R H; Muris, J W; Smeenk, F W

2017-05-19

Previous studies showed that general practitioners have problems in diagnosing asthma accurately, resulting in both under and overdiagnosis. To support general practitioners in their diagnostic process, an asthma diagnostic consultation service was set up. We evaluated the performance of this asthma diagnostic consultation service by analysing the (dis)concordance between the general practitioners working hypotheses and the asthma diagnostic consultation service diagnoses and possible consequences this had on the patients' pharmacotherapy. In total 659 patients were included in this study. At this service the patients' medical history was taken and a physical examination and a histamine challenge test were carried out. We compared the general practitioners working hypotheses with the asthma diagnostic consultation service diagnoses and the change in medication that was incurred. In 52% (n = 340) an asthma diagnosis was excluded. The diagnosis was confirmed in 42% (n = 275). Furthermore, chronic rhinitis was diagnosed in 40% (n = 261) of the patients whereas this was noted in 25% (n = 163) by their general practitioner. The adjusted diagnosis resulted in a change of medication for more than half of all patients. In 10% (n = 63) medication was started because of a new asthma diagnosis. The 'one-stop-shop' principle was met with 53% of patients and 91% (n = 599) were referred back to their general practitioner, mostly within 6 months. Only 6% (n = 41) remained under control of the asthma diagnostic consultation service because of severe unstable asthma. In conclusion, the asthma diagnostic consultation service helped general practitioners significantly in setting accurate diagnoses for their patients with an asthma hypothesis. This may contribute to diminish the problem of over and underdiagnosis and may result in more appropriate treatment regimens. SERVICE HELPS GENERAL PRACTITIONERS MAKE ACCURATE DIAGNOSES: A consultation service can

Characterisation of Crevice and Pit Solution Chemistries Using Capillary Electrophoresis with Contactless Conductivity Detector

PubMed Central

Nie, Mengyan; Wharton, Julian A.; Cranny, Andy; Harris, Nick R.; Wood, Robert J.K.; Stokes, Keith R.

2013-01-01

The ability to predict structural degradation in-service is often limited by a lack of understanding of the evolving chemical species occurring within a range of different microenvironments associated with corrosion sites. Capillary electrophoresis (CE) is capable of analysing nanolitre solution volumes with widely disparate concentrations of ionic species, thereby producing accurate and reliable results for the analysis of the chemical compositions found within microenvironment corrosion solutions, such as those found at crevice and pit corrosion sites. In this study, CE with contactless conductivity detection (CCD) has been used to characterize pitting and crevice corrosion solution chemistries for the first time. By using the capillary electrophoresis with contactless conductivity detection (CE-CCD) system, direct and simultaneous detection of seven metal cations (Cu2+, Ni2+, Fe3+, Fe2+, Cr3+, Mn2+, and Al3+) and chloride anions was achieved with a buffer solution of 10 mM 2,6-pyridinedicarboxylic acid and 0.5 mM cetyltrimethylammonium hydroxide at pH 4 using a pre-column complexation method. The detection limits obtained for the metal cations and chloride anions were 100 and 10 ppb, respectively. The CE-CCD methodology has been demonstrated to be a versatile technique capable of speciation and quantifying the ionic species generated within artificial pit (a pencil electrode) and crevice corrosion geometries for carbon steels and nickel-aluminium bronze, thus allowing the evolution of the solution chemistry to be assessed with time and the identification of the key corrosion analyte targets for structural health monitoring. PMID:28788335

FAST TRACK PAPER: Non-iterative multiple-attenuation methods: linear inverse solutions to non-linear inverse problems - II. BMG approximation

NASA Astrophysics Data System (ADS)

Ikelle, Luc T.; Osen, Are; Amundsen, Lasse; Shen, Yunqing

2004-12-01

The classical linear solutions to the problem of multiple attenuation, like predictive deconvolution, τ-p filtering, or F-K filtering, are generally fast, stable, and robust compared to non-linear solutions, which are generally either iterative or in the form of a series with an infinite number of terms. These qualities have made the linear solutions more attractive to seismic data-processing practitioners. However, most linear solutions, including predictive deconvolution or F-K filtering, contain severe assumptions about the model of the subsurface and the class of free-surface multiples they can attenuate. These assumptions limit their usefulness. In a recent paper, we described an exception to this assertion for OBS data. We showed in that paper that a linear and non-iterative solution to the problem of attenuating free-surface multiples which is as accurate as iterative non-linear solutions can be constructed for OBS data. We here present a similar linear and non-iterative solution for attenuating free-surface multiples in towed-streamer data. For most practical purposes, this linear solution is as accurate as the non-linear ones.

Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description

NASA Astrophysics Data System (ADS)

Bauer, Sebastian; Mathias, Gerald; Tavan, Paul

2014-03-01

We present a reaction field (RF) method which accurately solves the Poisson equation for proteins embedded in dielectric solvent continua at a computational effort comparable to that of an electrostatics calculation with polarizable molecular mechanics (MM) force fields. The method combines an approach originally suggested by Egwolf and Tavan [J. Chem. Phys. 118, 2039 (2003)] with concepts generalizing the Born solution [Z. Phys. 1, 45 (1920)] for a solvated ion. First, we derive an exact representation according to which the sources of the RF potential and energy are inducible atomic anti-polarization densities and atomic shielding charge distributions. Modeling these atomic densities by Gaussians leads to an approximate representation. Here, the strengths of the Gaussian shielding charge distributions are directly given in terms of the static partial charges as defined, e.g., by standard MM force fields for the various atom types, whereas the strengths of the Gaussian anti-polarization densities are calculated by a self-consistency iteration. The atomic volumes are also described by Gaussians. To account for covalently overlapping atoms, their effective volumes are calculated by another self-consistency procedure, which guarantees that the dielectric function ɛ(r) is close to one everywhere inside the protein. The Gaussian widths σi of the atoms i are parameters of the RF approximation. The remarkable accuracy of the method is demonstrated by comparison with Kirkwood's analytical solution for a spherical protein [J. Chem. Phys. 2, 351 (1934)] and with computationally expensive grid-based numerical solutions for simple model systems in dielectric continua including a di-peptide (Ac-Ala-NHMe) as modeled by a standard MM force field. The latter example shows how weakly the RF conformational free energy landscape depends on the parameters σi. A summarizing discussion highlights the achievements of the new theory and of its approximate solution particularly by

Electrostatics of proteins in dielectric solvent continua. I. An accurate and efficient reaction field description.

PubMed

Bauer, Sebastian; Mathias, Gerald; Tavan, Paul

2014-03-14

We present a reaction field (RF) method which accurately solves the Poisson equation for proteins embedded in dielectric solvent continua at a computational effort comparable to that of an electrostatics calculation with polarizable molecular mechanics (MM) force fields. The method combines an approach originally suggested by Egwolf and Tavan [J. Chem. Phys. 118, 2039 (2003)] with concepts generalizing the Born solution [Z. Phys. 1, 45 (1920)] for a solvated ion. First, we derive an exact representation according to which the sources of the RF potential and energy are inducible atomic anti-polarization densities and atomic shielding charge distributions. Modeling these atomic densities by Gaussians leads to an approximate representation. Here, the strengths of the Gaussian shielding charge distributions are directly given in terms of the static partial charges as defined, e.g., by standard MM force fields for the various atom types, whereas the strengths of the Gaussian anti-polarization densities are calculated by a self-consistency iteration. The atomic volumes are also described by Gaussians. To account for covalently overlapping atoms, their effective volumes are calculated by another self-consistency procedure, which guarantees that the dielectric function ε(r) is close to one everywhere inside the protein. The Gaussian widths σ(i) of the atoms i are parameters of the RF approximation. The remarkable accuracy of the method is demonstrated by comparison with Kirkwood's analytical solution for a spherical protein [J. Chem. Phys. 2, 351 (1934)] and with computationally expensive grid-based numerical solutions for simple model systems in dielectric continua including a di-peptide (Ac-Ala-NHMe) as modeled by a standard MM force field. The latter example shows how weakly the RF conformational free energy landscape depends on the parameters σ(i). A summarizing discussion highlights the achievements of the new theory and of its approximate solution particularly by

Solute boundary layer on a rotating crystal

NASA Astrophysics Data System (ADS)

Povinelli, Michelle L.; Korpela, Seppo A.; Chait, Arnon

1994-11-01

A perturbation analysis has been carried out for the solutal boundary layer next to a rotating crystal. Our aim is to extend the classical results of Burton, Prim and Slicher [1] in order to obtain higher order terms in asymptotic expansions for the concentration field and boundary-layer thickness. Expressions for the effective segregation coefficient are directly obtained from the concentration solution in the two limits that correspond to weak and strong rotation.

The Data Evaluation for Obtaining Accuracy and Reliability

NASA Astrophysics Data System (ADS)

Kim, Chang Geun; Chae, Kyun Shik; Lee, Sang Tae; Bhang, Gun Woong

2012-11-01

Nemours scientific measurement results are flooded from the paper, data book, etc. as fast growing of internet. We meet many different measurement results on the same measurand. In this moment, we are face to choose most reliable one out of them. But it is not easy to choose and use the accurate and reliable data as we do at an ice cream parlor. Even expert users feel difficult to distinguish the accurate and reliable scientific data from huge amount of measurement results. For this reason, the data evaluation is getting more important as the fast growing of internet and globalization. Furthermore the expressions of measurement results are not in standardi-zation. As these need, the international movement has been enhanced. At the first step, the global harmonization of terminology used in metrology and the expression of uncertainty in measurement were published in ISO. These methods are wide spread to many area of science on their measurement to obtain the accuracy and reliability. In this paper, it is introduced that the GUM, SRD and data evaluation on atomic collisions.

Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry.

PubMed

Tao, Jianmin; Mo, Yuxiang

2016-08-12

Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals.

MM-ISMSA: An Ultrafast and Accurate Scoring Function for Protein-Protein Docking.

PubMed

Klett, Javier; Núñez-Salgado, Alfonso; Dos Santos, Helena G; Cortés-Cabrera, Álvaro; Perona, Almudena; Gil-Redondo, Rubén; Abia, David; Gago, Federico; Morreale, Antonio

2012-09-11

An ultrafast and accurate scoring function for protein-protein docking is presented. It includes (1) a molecular mechanics (MM) part based on a 12-6 Lennard-Jones potential; (2) an electrostatic component based on an implicit solvent model (ISM) with individual desolvation penalties for each partner in the protein-protein complex plus a hydrogen bonding term; and (3) a surface area (SA) contribution to account for the loss of water contacts upon protein-protein complex formation. The accuracy and performance of the scoring function, termed MM-ISMSA, have been assessed by (1) comparing the total binding energies, the electrostatic term, and its components (charge-charge and individual desolvation energies), as well as the per residue contributions, to results obtained with well-established methods such as APBSA or MM-PB(GB)SA for a set of 1242 decoy protein-protein complexes and (2) testing its ability to recognize the docking solution closest to the experimental structure as that providing the most favorable total binding energy. For this purpose, a test set consisting of 15 protein-protein complexes with known 3D structure mixed with 10 decoys for each complex was used. The correlation between the values afforded by MM-ISMSA and those from the other methods is quite remarkable (r(2) ∼ 0.9), and only 0.2-5.0 s (depending on the number of residues) are spent on a single calculation including an all vs all pairwise energy decomposition. On the other hand, MM-ISMSA correctly identifies the best docking solution as that closest to the experimental structure in 80% of the cases. Finally, MM-ISMSA can process molecular dynamics trajectories and reports the results as averaged values with their standard deviations. MM-ISMSA has been implemented as a plugin to the widely used molecular graphics program PyMOL, although it can also be executed in command-line mode. MM-ISMSA is distributed free of charge to nonprofit organizations.

Germanium recovery from gasification fly ash: evaluation of end-products obtained by precipitation methods.

PubMed

Arroyo, Fátima; Font, Oriol; Fernández-Pereira, Constantino; Querol, Xavier; Juan, Roberto; Ruiz, Carmen; Coca, Pilar

2009-08-15

In this study the purity of the germanium end-products obtained by two different precipitation methods carried out on germanium-bearing solutions was evaluated as a last step of a hydrometallurgy process for the recovery of this valuable element from the Puertollano Integrated Gasification Combined Cycle (IGCC) fly ash. Since H(2)S is produced as a by-product in the gas cleaning system of the Puertollano IGCC plant, precipitation of germanium as GeS(2) was tested by sulfiding the Ge-bearing solutions. The technological and hazardous issues that surround H(2)S handling conducted to investigate a novel precipitation procedure: precipitation as an organic complex by adding 1,2-dihydroxy benzene pyrocatechol (CAT) and cetyltrimethylammonium bromide (CTAB) to the Ge-bearing solutions. Relatively high purity Ge end-products (90 and 93% hexagonal-GeO(2) purity, respectively) were obtained by precipitating Ge from enriched solutions, as GeS(2) sulfiding the solutions with H(2)S, or as organic complex with CAT/CTAB mixtures and subsequent roasting of the precipitates. Both methods showed high efficiency (>99%) to precipitate selectively Ge using a single precipitation stage from germanium-bearing solutions.

Towards accurate cosmological predictions for rapidly oscillating scalar fields as dark matter

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

Ureña-López, L. Arturo; Gonzalez-Morales, Alma X., E-mail: lurena@ugto.mx, E-mail: alma.gonzalez@fisica.ugto.mx

2016-07-01

As we are entering the era of precision cosmology, it is necessary to count on accurate cosmological predictions from any proposed model of dark matter. In this paper we present a novel approach to the cosmological evolution of scalar fields that eases their analytic and numerical analysis at the background and at the linear order of perturbations. The new method makes use of appropriate angular variables that simplify the writing of the equations of motion, and which also show that the usual field variables play a secondary role in the cosmological dynamics. We apply the method to a scalar fieldmore » endowed with a quadratic potential and revisit its properties as dark matter. Some of the results known in the literature are recovered, and a better understanding of the physical properties of the model is provided. It is confirmed that there exists a Jeans wavenumber k {sub J} , directly related to the suppression of linear perturbations at wavenumbers k > k {sub J} , and which is verified to be k {sub J} = a √ mH . We also discuss some semi-analytical results that are well satisfied by the full numerical solutions obtained from an amended version of the CMB code CLASS. Finally we draw some of the implications that this new treatment of the equations of motion may have in the prediction of cosmological observables from scalar field dark matter models.« less

Modified harmonic balance method for the solution of nonlinear jerk equations

NASA Astrophysics Data System (ADS)

Rahman, M. Saifur; Hasan, A. S. M. Z.

2018-03-01

In this paper, a second approximate solution of nonlinear jerk equations (third order differential equation) can be obtained by using modified harmonic balance method. The method is simpler and easier to carry out the solution of nonlinear differential equations due to less number of nonlinear equations are required to solve than the classical harmonic balance method. The results obtained from this method are compared with those obtained from the other existing analytical methods that are available in the literature and the numerical method. The solution shows a good agreement with the numerical solution as well as the analytical methods of the available literature.

Exact Closed-form Solutions for Lamb's Problem

NASA Astrophysics Data System (ADS)

Feng, Xi; Zhang, Haiming

2018-04-01

In this article, we report on an exact closed-form solution for the displacement at the surface of an elastic half-space elicited by a buried point source that acts at some point underneath that surface. This is commonly referred to as the 3-D Lamb's problem, for which previous solutions were restricted to sources and receivers placed at the free surface. By means of the reciprocity theorem, our solution should also be valid as a means to obtain the displacements at interior points when the source is placed at the free surface. We manage to obtain explicit results by expressing the solution in terms of elementary algebraic expression as well as elliptic integrals. We anchor our developments on Poisson's ratio 0.25 starting from Johnson's (1974) integral solutions which must be computed numerically. In the end, our closed-form results agree perfectly with the numerical results of Johnson (1974), which strongly confirms the correctness of our explicit formulas. It is hoped that in due time, these formulas may constitute a valuable canonical solution that will serve as a yardstick against which other numerical solutions can be compared and measured.

Exact closed-form solutions for Lamb's problem

NASA Astrophysics Data System (ADS)

Feng, Xi; Zhang, Haiming

2018-07-01

In this paper, we report on an exact closed-form solution for the displacement at the surface of an elastic half-space elicited by a buried point source that acts at some point underneath that surface. This is commonly referred to as the 3-D Lamb's problem for which previous solutions were restricted to sources and receivers placed at the free surface. By means of the reciprocity theorem, our solution should also be valid as a means to obtain the displacements at interior points when the source is placed at the free surface. We manage to obtain explicit results by expressing the solution in terms of elementary algebraic expression as well as elliptic integrals. We anchor our developments on Poisson's ratio 0.25 starting from Johnson's integral solutions which must be computed numerically. In the end, our closed-form results agree perfectly with the numerical results of Johnson, which strongly confirms the correctness of our explicit formulae. It is hoped that in due time, these formulae may constitute a valuable canonical solution that will serve as a yardstick against which other numerical solutions can be compared and measured.

Modeling drain current of indium zinc oxide thin film transistors prepared by solution deposition technique

NASA Astrophysics Data System (ADS)

Qiang, Lei; Liang, Xiaoci; Cai, Guangshuo; Pei, Yanli; Yao, Ruohe; Wang, Gang

2018-06-01

Indium zinc oxide (IZO) thin film transistor (TFT) deposited by solution method is of considerable technological interest as it is a key component for the fabrication of flexible and cheap transparent electronic devices. To obtain a principal understanding of physical properties of solution-processed IZO TFT, a new drain current model that account for the charge transport is proposed. The formulation is developed by incorporating the effect of gate voltage on mobility and threshold voltage with the carrier charges. It is demonstrated that in IZO TFTs the below threshold regime should be divided into two sections: EC - EF > 3kT and EC - EF ≤ 3kT, where kT is the thermal energy, EF and EC represent the Fermi level and the conduction band edge, respectively. Additionally, in order to describe conduction mechanisms more accurately, the extended mobility edge model is conjoined, which can also get rid of the complicated and lengthy computations. The good agreement between measured and calculated results confirms the efficiency of this model for the design of integrated large-area thin film circuits.

How accurate is automated gap filling of metabolic models?

PubMed

Karp, Peter D; Weaver, Daniel; Latendresse, Mario

2018-06-19

Reaction gap filling is a computational technique for proposing the addition of reactions to genome-scale metabolic models to permit those models to run correctly. Gap filling completes what are otherwise incomplete models that lack fully connected metabolic networks. The models are incomplete because they are derived from annotated genomes in which not all enzymes have been identified. Here we compare the results of applying an automated likelihood-based gap filler within the Pathway Tools software with the results of manually gap filling the same metabolic model. Both gap-filling exercises were applied to the same genome-derived qualitative metabolic reconstruction for Bifidobacterium longum subsp. longum JCM 1217, and to the same modeling conditions - anaerobic growth under four nutrients producing 53 biomass metabolites. The solution computed by the gap-filling program GenDev contained 12 reactions, but closer examination showed that solution was not minimal; two of the twelve reactions can be removed to yield a set of ten reactions that enable model growth. The manually curated solution contained 13 reactions, eight of which were shared with the 12-reaction computed solution. Thus, GenDev achieved recall of 61.5% and precision of 66.6%. These results suggest that although computational gap fillers are populating metabolic models with significant numbers of correct reactions, automatically gap-filled metabolic models also contain significant numbers of incorrect reactions. Our conclusion is that manual curation of gap-filler results is needed to obtain high-accuracy models. Many of the differences between the manual and automatic solutions resulted from using expert biological knowledge to direct the choice of reactions within the curated solution, such as reactions specific to the anaerobic lifestyle of B. longum.

On the accurate estimation of gap fraction during daytime with digital cover photography

NASA Astrophysics Data System (ADS)

Hwang, Y. R.; Ryu, Y.; Kimm, H.; Macfarlane, C.; Lang, M.; Sonnentag, O.

2015-12-01

Digital cover photography (DCP) has emerged as an indirect method to obtain gap fraction accurately. Thus far, however, the intervention of subjectivity, such as determining the camera relative exposure value (REV) and threshold in the histogram, hindered computing accurate gap fraction. Here we propose a novel method that enables us to measure gap fraction accurately during daytime under various sky conditions by DCP. The novel method computes gap fraction using a single DCP unsaturated raw image which is corrected for scattering effects by canopies and a reconstructed sky image from the raw format image. To test the sensitivity of the novel method derived gap fraction to diverse REVs, solar zenith angles and canopy structures, we took photos in one hour interval between sunrise to midday under dense and sparse canopies with REV 0 to -5. The novel method showed little variation of gap fraction across different REVs in both dense and spares canopies across diverse range of solar zenith angles. The perforated panel experiment, which was used to test the accuracy of the estimated gap fraction, confirmed that the novel method resulted in the accurate and consistent gap fractions across different hole sizes, gap fractions and solar zenith angles. These findings highlight that the novel method opens new opportunities to estimate gap fraction accurately during daytime from sparse to dense canopies, which will be useful in monitoring LAI precisely and validating satellite remote sensing LAI products efficiently.

Trace element analysis of extraterrestrial metal samples by inductively coupled plasma mass spectrometry: the standard solutions and digesting acids.

PubMed

Wang, Guiqin; Wu, Yangsiqian; Lin, Yangting

2016-02-28

Nearly 99% of the total content of extraterrestrial metals is composed of Fe and Ni, but with greatly variable trace element contents. The accuracy obtained in the inductively coupled plasma mass spectrometry (ICP-MS) analysis of solutions of these samples can be significantly influenced by matrix contents, polyatomic ion interference, and the concentrations of external standard solutions. An ICP-MS instrument (X Series 2) was used to determine 30 standard solutions with different concentrations of trace elements, and different matrix contents. Based on these measurements, the matrix effects were determined. Three iron meteorites were dissolved separately in aqua regia and HNO3. Deviations due to variation of matrix contents in the external standard solutions were evaluated and the analysis results of the two digestion methods for iron meteorites were assessed. Our results show obvious deviations due to unmatched matrix contents in the external standard solutions. Furthermore, discrepancy in the measurement of some elements was found between the sample solutions prepared with aqua regia and HNO3, due to loss of chloride during sample preparation and/or incomplete digestion of highly siderophile elements in iron meteorites. An accurate ICP-MS analysis method for extraterrestrial metal samples has been established using external standard solutions with matched matrix contents and digesting the samples with HNO3 and aqua regia. Using the data from this work, the Mundrabilla iron meteorite previously classified as IAB-ung is reclassified as IAB-MG. Copyright © 2016 John Wiley & Sons, Ltd.

TREATMENT OF AMMONIUM NITRATE SOLUTIONS

DOEpatents

Boyer, T.W.; MacHutchin, J.G.; Yaffe, L.

1958-06-10

The treatment of waste solutions obtained in the processing of neutron- irradiated uranium containing fission products and ammonium nitrate is described. The object of this process is to provide a method whereby the ammonium nitrate is destroyed and removed from the solution so as to permit subsequent concentration of the solution.. In accordance with the process the residual nitrate solutions are treated with an excess of alkyl acid anhydride, such as acetic anhydride. Preferably, the residual nitrate solution is added to an excess of the acetic anhydride at such a rate that external heat is not required. The result of this operation is that the ammonium nitrate and acetic anhydride react to form N/sub 2/ O and acetic acid.

Accurate assessment and identification of naturally occurring cellular cobalamins.

PubMed

Hannibal, Luciana; Axhemi, Armend; Glushchenko, Alla V; Moreira, Edward S; Brasch, Nicola E; Jacobsen, Donald W

2008-01-01

Accurate assessment of cobalamin profiles in human serum, cells, and tissues may have clinical diagnostic value. However, non-alkyl forms of cobalamin undergo beta-axial ligand exchange reactions during extraction, which leads to inaccurate profiles having little or no diagnostic value. Experiments were designed to: 1) assess beta-axial ligand exchange chemistry during the extraction and isolation of cobalamins from cultured bovine aortic endothelial cells, human foreskin fibroblasts, and human hepatoma HepG2 cells, and 2) to establish extraction conditions that would provide a more accurate assessment of endogenous forms containing both exchangeable and non-exchangeable beta-axial ligands. The cobalamin profile of cells grown in the presence of [ 57Co]-cyanocobalamin as a source of vitamin B12 shows that the following derivatives are present: [ 57Co]-aquacobalamin, [ 57Co]-glutathionylcobalamin, [ 57Co]-sulfitocobalamin, [ 57Co]-cyanocobalamin, [ 57Co]-adenosylcobalamin, [ 57Co]-methylcobalamin, as well as other yet unidentified corrinoids. When the extraction is performed in the presence of excess cold aquacobalaminacting as a scavenger cobalamin (i.e. "cold trapping"), the recovery of both [ 57Co]-glutathionylcobalamin and [ 57Co]-sulfitocobalamin decreases to low but consistent levels. In contrasts, the [ 57Co]-nitrocobalamin observed in the extracts prepared without excess aquacobalamin is undetected in extracts prepared with cold trapping. This demonstrates that beta-ligand exchange occur with non-covalently bound beta-ligands. The exception to this observation is cyanocobalamin with a non-exchangeable CN- group. It is now possible to obtain accurate profiles of cellular cobalamin.

Accurate assessment and identification of naturally occurring cellular cobalamins

PubMed Central

Hannibal, Luciana; Axhemi, Armend; Glushchenko, Alla V.; Moreira, Edward S.; Brasch, Nicola E.; Jacobsen, Donald W.

2009-01-01

Background Accurate assessment of cobalamin profiles in human serum, cells, and tissues may have clinical diagnostic value. However, non-alkyl forms of cobalamin undergo β-axial ligand exchange reactions during extraction, which leads to inaccurate profiles having little or no diagnostic value. Methods Experiments were designed to: 1) assess β-axial ligand exchange chemistry during the extraction and isolation of cobalamins from cultured bovine aortic endothelial cells, human foreskin fibroblasts, and human hepatoma HepG2 cells, and 2) to establish extraction conditions that would provide a more accurate assessment of endogenous forms containing both exchangeable and non-exchangeable β-axial ligands. Results The cobalamin profile of cells grown in the presence of [57Co]-cyanocobalamin as a source of vitamin B12 shows that the following derivatives are present: [57Co]-aquacobalamin, [57Co]-glutathionylcobalamin, [57Co]-sulfitocobalamin, [57Co]-cyanocobalamin, [57Co]-adenosylcobalamin, [57Co]-methylcobalamin, as well as other yet unidentified corrinoids. When the extraction is performed in the presence of excess cold aquacobalamin acting as a scavenger cobalamin (i.e., “cold trapping”), the recovery of both [57Co]-glutathionylcobalamin and [57Co]-sulfitocobalamin decreases to low but consistent levels. In contrast, the [57Co]-nitrocobalamin observed in extracts prepared without excess aquacobalamin is undetectable in extracts prepared with cold trapping. Conclusions This demonstrates that β-ligand exchange occurs with non-covalently bound β-ligands. The exception to this observation is cyanocobalamin with a non-covalent but non-exchangeable− CNT group. It is now possible to obtain accurate profiles of cellular cobalamins. PMID:18973458

Accurate Valence Ionization Energies from Kohn-Sham Eigenvalues with the Help of Potential Adjustors.

PubMed

Thierbach, Adrian; Neiss, Christian; Gallandi, Lukas; Marom, Noa; Körzdörfer, Thomas; Görling, Andreas

2017-10-10

An accurate yet computationally very efficient and formally well justified approach to calculate molecular ionization potentials is presented and tested. The first as well as higher ionization potentials are obtained as the negatives of the Kohn-Sham eigenvalues of the neutral molecule after adjusting the eigenvalues by a recently [ Görling Phys. Rev. B 2015 , 91 , 245120 ] introduced potential adjustor for exchange-correlation potentials. Technically the method is very simple. Besides a Kohn-Sham calculation of the neutral molecule, only a second Kohn-Sham calculation of the cation is required. The eigenvalue spectrum of the neutral molecule is shifted such that the negative of the eigenvalue of the highest occupied molecular orbital equals the energy difference of the total electronic energies of the cation minus the neutral molecule. For the first ionization potential this simply amounts to a ΔSCF calculation. Then, the higher ionization potentials are obtained as the negatives of the correspondingly shifted Kohn-Sham eigenvalues. Importantly, this shift of the Kohn-Sham eigenvalue spectrum is not just ad hoc. In fact, it is formally necessary for the physically correct energetic adjustment of the eigenvalue spectrum as it results from ensemble density-functional theory. An analogous approach for electron affinities is equally well obtained and justified. To illustrate the practical benefits of the approach, we calculate the valence ionization energies of test sets of small- and medium-sized molecules and photoelectron spectra of medium-sized electron acceptor molecules using a typical semilocal (PBE) and two typical global hybrid functionals (B3LYP and PBE0). The potential adjusted B3LYP and PBE0 eigenvalues yield valence ionization potentials that are in very good agreement with experimental values, reaching an accuracy that is as good as the best G 0 W 0 methods, however, at much lower computational costs. The potential adjusted PBE eigenvalues result in

The extraction of accurate coordinates of images on photographic plates by means of a scanning type measuring machine

NASA Technical Reports Server (NTRS)

Ross, B. E.

1971-01-01

The Moire method experimental stress analysis is similar to a problem encountered in astrometry. It is necessary to extract accurate coordinates from images on photographic plates. The solution to the mutual problem found applicable to the field of experimental stress analysis is presented to outline the measurement problem. A discussion of the photo-reading device developed to make the measurements follows.

The high cost of accurate knowledge.

PubMed

Sutcliffe, Kathleen M; Weber, Klaus

2003-05-01

Many business thinkers believe it's the role of senior managers to scan the external environment to monitor contingencies and constraints, and to use that precise knowledge to modify the company's strategy and design. As these thinkers see it, managers need accurate and abundant information to carry out that role. According to that logic, it makes sense to invest heavily in systems for collecting and organizing competitive information. Another school of pundits contends that, since today's complex information often isn't precise anyway, it's not worth going overboard with such investments. In other words, it's not the accuracy and abundance of information that should matter most to top executives--rather, it's how that information is interpreted. After all, the role of senior managers isn't just to make decisions; it's to set direction and motivate others in the face of ambiguities and conflicting demands. Top executives must interpret information and communicate those interpretations--they must manage meaning more than they must manage information. So which of these competing views is the right one? Research conducted by academics Sutcliffe and Weber found that how accurate senior executives are about their competitive environments is indeed less important for strategy and corresponding organizational changes than the way in which they interpret information about their environments. Investments in shaping those interpretations, therefore, may create a more durable competitive advantage than investments in obtaining and organizing more information. And what kinds of interpretations are most closely linked with high performance? Their research suggests that high performers respond positively to opportunities, yet they aren't overconfident in their abilities to take advantage of those opportunities.

Predicting the Kinetics of Ice Recrystallization in Aqueous Sugar Solutions

PubMed Central

2018-01-01

The quality of stored frozen products such as foods and biomaterials generally degrades in time due to the growth of large ice crystals by recrystallization. While there is ample experimental evidence that recrystallization within such products (or model systems thereof) is often dominated by diffusion-limited Ostwald ripening, the application of Ostwald-ripening theories to predict measured recrystallization rates has only met with limited success. For a model system of polycrystalline ice within an aqueous solution of sugars, we here show recrystallization rates can be predicted on the basis of Ostwald ripening theory, provided (1) the theory accounts for the fact the solution can be nonideal, nondilute and of different density than the crystals, (2) the effect of ice-phase volume fraction on the diffusional flux of water between crystals is accurately described, and (3) all relevant material properties (involving binary Fick diffusion coefficients, the thermodynamic factor of the solution, and the surface energy of ice) are carefully estimated. To enable calculation of material properties, we derive an alternative formulation of Ostwald ripening in terms of the Maxwell–Stefan instead of the Fick approach to diffusion. First, this leads to a cancellation of the thermodynamic factor (a measure for the nonideality of a solution), which is a notoriously difficult property to obtain. Second, we show that Maxwell–Stefan diffusion coefficients can to a reasonable approximation be related to self-diffusion coefficients, which are relatively easy to measure or predict in comparison to Fick diffusion coefficients. Our approach is validated for a binary system of water and sucrose, for which we show predicted recrystallization rates of ice compare well to experimental results, with relative deviations of at most a factor of 2. PMID:29651228

Predicting the Kinetics of Ice Recrystallization in Aqueous Sugar Solutions.

PubMed

van Westen, Thijs; Groot, Robert D

2018-04-04

The quality of stored frozen products such as foods and biomaterials generally degrades in time due to the growth of large ice crystals by recrystallization. While there is ample experimental evidence that recrystallization within such products (or model systems thereof) is often dominated by diffusion-limited Ostwald ripening, the application of Ostwald-ripening theories to predict measured recrystallization rates has only met with limited success. For a model system of polycrystalline ice within an aqueous solution of sugars, we here show recrystallization rates can be predicted on the basis of Ostwald ripening theory, provided (1) the theory accounts for the fact the solution can be nonideal, nondilute and of different density than the crystals, (2) the effect of ice-phase volume fraction on the diffusional flux of water between crystals is accurately described, and (3) all relevant material properties (involving binary Fick diffusion coefficients, the thermodynamic factor of the solution, and the surface energy of ice) are carefully estimated. To enable calculation of material properties, we derive an alternative formulation of Ostwald ripening in terms of the Maxwell-Stefan instead of the Fick approach to diffusion. First, this leads to a cancellation of the thermodynamic factor (a measure for the nonideality of a solution), which is a notoriously difficult property to obtain. Second, we show that Maxwell-Stefan diffusion coefficients can to a reasonable approximation be related to self-diffusion coefficients, which are relatively easy to measure or predict in comparison to Fick diffusion coefficients. Our approach is validated for a binary system of water and sucrose, for which we show predicted recrystallization rates of ice compare well to experimental results, with relative deviations of at most a factor of 2.

Accurate phylogenetic classification of DNA fragments based onsequence composition

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

McHardy, Alice C.; Garcia Martin, Hector; Tsirigos, Aristotelis

2006-05-01

Metagenome studies have retrieved vast amounts of sequenceout of a variety of environments, leading to novel discoveries and greatinsights into the uncultured microbial world. Except for very simplecommunities, diversity makes sequence assembly and analysis a verychallenging problem. To understand the structure a 5 nd function ofmicrobial communities, a taxonomic characterization of the obtainedsequence fragments is highly desirable, yet currently limited mostly tothose sequences that contain phylogenetic marker genes. We show that forclades at the rank of domain down to genus, sequence composition allowsthe very accurate phylogenetic 10 characterization of genomic sequence.We developed a composition-based classifier, PhyloPythia, for de novophylogenetic sequencemore » characterization and have trained it on adata setof 340 genomes. By extensive evaluation experiments we show that themethodis accurate across all taxonomic ranks considered, even forsequences that originate fromnovel organisms and are as short as 1kb.Application to two metagenome datasets 15 obtained from samples ofphosphorus-removing sludge showed that the method allows the accurateclassification at genus level of most sequence fragments from thedominant populations, while at the same time correctly characterizingeven larger parts of the samples at higher taxonomic levels.« less

Accurate Projection Methods for the Incompressible Navier–Stokes Equations

DOE PAGES

Brown, David L.; Cortez, Ricardo; Minion, Michael L.

2001-04-10

This paper considers the accuracy of projection method approximations to the initial–boundary-value problem for the incompressible Navier–Stokes equations. The issue of how to correctly specify numerical boundary conditions for these methods has been outstanding since the birth of the second-order methodology a decade and a half ago. It has been observed that while the velocity can be reliably computed to second-order accuracy in time and space, the pressure is typically only first-order accurate in the L ∞-norm. Here, we identify the source of this problem in the interplay of the global pressure-update formula with the numerical boundary conditions and presentsmore » an improved projection algorithm which is fully second-order accurate, as demonstrated by a normal mode analysis and numerical experiments. In addition, a numerical method based on a gauge variable formulation of the incompressible Navier–Stokes equations, which provides another option for obtaining fully second-order convergence in both velocity and pressure, is discussed. The connection between the boundary conditions for projection methods and the gauge method is explained in detail.« less

A closed-form trim solution yielding minimum trim drag for airplanes with multiple longitudinal-control effectors

NASA Technical Reports Server (NTRS)

Goodrich, Kenneth H.; Sliwa, Steven M.; Lallman, Frederick J.

1989-01-01

Airplane designs are currently being proposed with a multitude of lifting and control devices. Because of the redundancy in ways to generate moments and forces, there are a variety of strategies for trimming each airplane. A linear optimum trim solution (LOTS) is derived using a Lagrange formulation. LOTS enables the rapid calculation of the longitudinal load distribution resulting in the minimum trim drag in level, steady-state flight for airplanes with a mixture of three or more aerodynamic surfaces and propulsive control effectors. Comparisons of the trim drags obtained using LOTS, a direct constrained optimization method, and several ad hoc methods are presented for vortex-lattice representations of a three-surface airplane and two-surface airplane with thrust vectoring. These comparisons show that LOTS accurately predicts the results obtained from the nonlinear optimization and that the optimum methods result in trim drag reductions of up to 80 percent compared to the ad hoc methods.

The determination of accurate dipole polarizabilities alpha and gamma for the noble gases

NASA Technical Reports Server (NTRS)

Rice, Julia E.; Taylor, Peter R.; Lee, Timothy J.; Almlof, Jan

1991-01-01

Accurate static dipole polarizabilities alpha and gamma of the noble gases He through Xe were determined using wave functions of similar quality for each system. Good agreement with experimental data for the static polarizability gamma was obtained for Ne and Xe, but not for Ar and Kr. Calculations suggest that the experimental values for these latter ions are too low.

Anchoring the Population II Distance Scale: Accurate Ages for Globular Clusters

NASA Technical Reports Server (NTRS)

Chaboyer, Brian C.; Chaboyer, Brian C.; Carney, Bruce W.; Latham, David W.; Dunca, Douglas; Grand, Terry; Layden, Andy; Sarajedini, Ataollah; McWilliam, Andrew; Shao, Michael

2004-01-01

The metal-poor stars in the halo of the Milky Way galaxy were among the first objects formed in our Galaxy. These Population II stars are the oldest objects in the universe whose ages can be accurately determined. Age determinations for these stars allow us to set a firm lower limit, to the age of the universe and to probe the early formation history of the Milky Way. The age of the universe determined from studies of Population II stars may be compared to the expansion age of the universe and used to constrain cosmological models. The largest uncertainty in estimates for the ages of stars in our halo is due to the uncertainty in the distance scale to Population II objects. We propose to obtain accurate parallaxes to a number of Population II objects (globular clusters and field stars in the halo) resulting in a significant improvement in the Population II distance scale and greatly reducing the uncertainty in the estimated ages of the oldest stars in our galaxy. At the present time, the oldest stars are estimated to be 12.8 Gyr old, with an uncertainty of approx. 15%. The SIM observations obtained by this key project, combined with the supporting theoretical research and ground based observations outlined in this proposal will reduce the estimated uncertainty in the age estimates to 5%).

Automated Development of Accurate Algorithms and Efficient Codes for Computational Aeroacoustics

NASA Technical Reports Server (NTRS)

Goodrich, John W.; Dyson, Rodger W.

1999-01-01

The simulation of sound generation and propagation in three space dimensions with realistic aircraft components is a very large time dependent computation with fine details. Simulations in open domains with embedded objects require accurate and robust algorithms for propagation, for artificial inflow and outflow boundaries, and for the definition of geometrically complex objects. The development, implementation, and validation of methods for solving these demanding problems is being done to support the NASA pillar goals for reducing aircraft noise levels. Our goal is to provide algorithms which are sufficiently accurate and efficient to produce usable results rapidly enough to allow design engineers to study the effects on sound levels of design changes in propulsion systems, and in the integration of propulsion systems with airframes. There is a lack of design tools for these purposes at this time. Our technical approach to this problem combines the development of new, algorithms with the use of Mathematica and Unix utilities to automate the algorithm development, code implementation, and validation. We use explicit methods to ensure effective implementation by domain decomposition for SPMD parallel computing. There are several orders of magnitude difference in the computational efficiencies of the algorithms which we have considered. We currently have new artificial inflow and outflow boundary conditions that are stable, accurate, and unobtrusive, with implementations that match the accuracy and efficiency of the propagation methods. The artificial numerical boundary treatments have been proven to have solutions which converge to the full open domain problems, so that the error from the boundary treatments can be driven as low as is required. The purpose of this paper is to briefly present a method for developing highly accurate algorithms for computational aeroacoustics, the use of computer automation in this process, and a brief survey of the algorithms that

Thermodynamic properties of potassium chloride aqueous solutions

NASA Astrophysics Data System (ADS)

Zezin, Denis; Driesner, Thomas

2017-04-01

Potassium chloride is a ubiquitous salt in natural fluids, being the second most abundant dissolved salt in many geological aqueous solutions after sodium chloride. It is a simple solute and strong electrolyte easily dissociating in water, however the thermodynamic properties of KCl aqueous solutions were never correlated with sufficient accuracy for a wide range of physicochemical conditions. In this communication we propose a set of parameters for a Pitzer-type model which allows calculation of all necessary thermodynamic properties of KCl solution, namely excess Gibbs free energy and derived activity coefficient, apparent molar enthalpy, heat capacity and volume, as well as osmotic coefficient and activity of water in solutions. The system KCl-water is one of the best studied aqueous systems containing electrolytes. Although extensive experimental data were collected for thermodynamic properties of these solutions over the years, the accurate volumetric data became available only recently, thus making possible a complete thermodynamic formulation including a pressure dependence of excess Gibbs free energy and derived properties of the KCl-water liquids. Our proposed model is intended for calculation of major thermodynamic properties of KCl aqueous solutions at temperatures ranging from freezing point of a solution to 623 K, pressures ranging from saturated water vapor up to 150 MPa, and concentrations up to the salt saturation. This parameterized model will be further implemented in geochemical software packages and can facilitate the calculation of aqueous equilibrium for reactive transport codes.

Accurate single-scattering simulation of ice cloud using the invariant-imbedding T-matrix method and the physical-geometric optics method

NASA Astrophysics Data System (ADS)

Sun, B.; Yang, P.; Kattawar, G. W.; Zhang, X.

2017-12-01

The ice cloud single-scattering properties can be accurately simulated using the invariant-imbedding T-matrix method (IITM) and the physical-geometric optics method (PGOM). The IITM has been parallelized using the Message Passing Interface (MPI) method to remove the memory limitation so that the IITM can be used to obtain the single-scattering properties of ice clouds for sizes in the geometric optics regime. Furthermore, the results associated with random orientations can be analytically achieved once the T-matrix is given. The PGOM is also parallelized in conjunction with random orientations. The single-scattering properties of a hexagonal prism with height 400 (in units of lambda/2*pi, where lambda is the incident wavelength) and an aspect ratio of 1 (defined as the height over two times of bottom side length) are given by using the parallelized IITM and compared to the counterparts using the parallelized PGOM. The two results are in close agreement. Furthermore, the integrated single-scattering properties, including the asymmetry factor, the extinction cross-section, and the scattering cross-section, are given in a completed size range. The present results show a smooth transition from the exact IITM solution to the approximate PGOM result. Because the calculation of the IITM method has reached the geometric regime, the IITM and the PGOM can be efficiently employed to accurately compute the single-scattering properties of ice cloud in a wide spectral range.

Accurate interatomic force fields via machine learning with covariant kernels

NASA Astrophysics Data System (ADS)

Glielmo, Aldo; Sollich, Peter; De Vita, Alessandro

2017-06-01

We present a novel scheme to accurately predict atomic forces as vector quantities, rather than sets of scalar components, by Gaussian process (GP) regression. This is based on matrix-valued kernel functions, on which we impose the requirements that the predicted force rotates with the target configuration and is independent of any rotations applied to the configuration database entries. We show that such covariant GP kernels can be obtained by integration over the elements of the rotation group SO (d ) for the relevant dimensionality d . Remarkably, in specific cases the integration can be carried out analytically and yields a conservative force field that can be recast into a pair interaction form. Finally, we show that restricting the integration to a summation over the elements of a finite point group relevant to the target system is sufficient to recover an accurate GP. The accuracy of our kernels in predicting quantum-mechanical forces in real materials is investigated by tests on pure and defective Ni, Fe, and Si crystalline systems.

Interference effects in phased beam tracing using exact half-space solutions.

PubMed

Boucher, Matthew A; Pluymers, Bert; Desmet, Wim

2016-12-01

Geometrical acoustics provides a correct solution to the wave equation for rectangular rooms with rigid boundaries and is an accurate approximation at high frequencies with nearly hard walls. When interference effects are important, phased geometrical acoustics is employed in order to account for phase shifts due to propagation and reflection. Error increases, however, with more absorption, complex impedance values, grazing incidence, smaller volumes and lower frequencies. Replacing the plane wave reflection coefficient with a spherical one reduces the error but results in slower convergence. Frequency-dependent stopping criteria are then applied to avoid calculating higher order reflections for frequencies that have already converged. Exact half-space solutions are used to derive two additional spherical wave reflection coefficients: (i) the Sommerfeld integral, consisting of a plane wave decomposition of a point source and (ii) a line of image sources located at complex coordinates. Phased beam tracing using exact half-space solutions agrees well with the finite element method for rectangular rooms with absorbing boundaries, at low frequencies and for rooms with different aspect ratios. Results are accurate even for long source-to-receiver distances. Finally, the crossover frequency between the plane and spherical wave reflection coefficients is discussed.

Biosorption of neodymium on Chlorella vulgaris in aqueous solution obtained from hard disk drive magnets

PubMed Central

Kucuker, Mehmet Ali; Wieczorek, Nils; Kuchta, Kerstin; Copty, Nadim K.

2017-01-01

In recent years, biosorption is being considered as an environmental friendly technology for the recovery of rare earth metals (REE). This study investigates the optimal conditions for the biosorption of neodymium (Nd) from an aqueous solution derived from hard drive disk magnets using green microalgae (Chlorella vulgaris). The parameters considered include solution pH, temperature and biosorbent dosage. Best-fit equilibrium as well as kinetic biosorption models were also developed. At the optimal pH of 5, the maximum experimental Nd uptakes at 21, 35 and 50°C and an initial Nd concentration of 250 mg/L were 126.13, 157.40 and 77.10 mg/g, respectively. Analysis of the optimal equilibrium sorption data showed that the data fitted well (R2 = 0.98) to the Langmuir isotherm model, with maximum monolayer coverage capacity (qmax) of 188.68 mg/g, and Langmuir isotherm constant (KL) of 0.029 L/mg. The corresponding separation factor (RL) is 0.12 indicating that the equilibrium sorption was favorable. The sorption kinetics of Nd ion follows well a pseudo-second order model (R2>0.99), even at low initial concentrations. These results show that Chlorella vulgaris has greater biosorption affinity for Nd than activated carbon and other algae types such as: A. Gracilis, Sargassum sp. and A. Densus. PMID:28388641

An accurate and efficient method for piezoelectric coated functional devices based on the two-dimensional Green’s function for a normal line force and line charge

NASA Astrophysics Data System (ADS)

Hou, Peng-Fei; Zhang, Yang

2017-09-01

Because most piezoelectric functional devices, including sensors, actuators and energy harvesters, are in the form of a piezoelectric coated structure, it is valuable to present an accurate and efficient method for obtaining the electro-mechanical coupling fields of this coated structure under mechanical and electrical loads. With this aim, the two-dimensional Green’s function for a normal line force and line charge on the surface of coated structure, which is a combination of an orthotropic piezoelectric coating and orthotropic elastic substrate, is presented in the form of elementary functions based on the general solution method. The corresponding electro-mechanical coupling fields of this coated structure under arbitrary mechanical and electrical loads can then be obtained by the superposition principle and Gauss integration. Numerical results show that the presented method has high computational precision, efficiency and stability. It can be used to design the best coating thickness in functional devices, improve the sensitivity of sensors, and improve the efficiency of actuators and energy harvesters. This method could be an efficient tool for engineers in engineering applications.

Upwind schemes and bifurcating solutions in real gas computations

NASA Technical Reports Server (NTRS)

Suresh, Ambady; Liou, Meng-Sing

1992-01-01

The area of high speed flow is seeing a renewed interest due to advanced propulsion concepts such as the National Aerospace Plane (NASP), Space Shuttle, and future civil transport concepts. Upwind schemes to solve such flows have become increasingly popular in the last decade due to their excellent shock capturing properties. In the first part of this paper the authors present the extension of the Osher scheme to equilibrium and non-equilibrium gases. For simplicity, the source terms are treated explicitly. Computations based on the above scheme are presented to demonstrate the feasibility, accuracy and efficiency of the proposed scheme. One of the test problems is a Chapman-Jouguet detonation problem for which numerical solutions have been known to bifurcate into spurious weak detonation solutions on coarse grids. Results indicate that the numerical solution obtained depends both on the upwinding scheme used and the limiter employed to obtain second order accuracy. For example, the Osher scheme gives the correct CJ solution when the super-bee limiter is used, but gives the spurious solution when the Van Leer limiter is used. With the Roe scheme the spurious solution is obtained for all limiters.

Petermann I and II spot size: Accurate semi analytical description involving Nelder-Mead method of nonlinear unconstrained optimization and three parameter fundamental modal field

NASA Astrophysics Data System (ADS)

Roy Choudhury, Raja; Roy Choudhury, Arundhati; Kanti Ghose, Mrinal

2013-01-01

A semi-analytical model with three optimizing parameters and a novel non-Gaussian function as the fundamental modal field solution has been proposed to arrive at an accurate solution to predict various propagation parameters of graded-index fibers with less computational burden than numerical methods. In our semi analytical formulation the optimization of core parameter U which is usually uncertain, noisy or even discontinuous, is being calculated by Nelder-Mead method of nonlinear unconstrained minimizations as it is an efficient and compact direct search method and does not need any derivative information. Three optimizing parameters are included in the formulation of fundamental modal field of an optical fiber to make it more flexible and accurate than other available approximations. Employing variational technique, Petermann I and II spot sizes have been evaluated for triangular and trapezoidal-index fibers with the proposed fundamental modal field. It has been demonstrated that, the results of the proposed solution identically match with the numerical results over a wide range of normalized frequencies. This approximation can also be used in the study of doped and nonlinear fiber amplifier.

Experimental validation of the influence of white matter anisotropy on the intracranial EEG forward solution.

PubMed

Bangera, Nitin B; Schomer, Donald L; Dehghani, Nima; Ulbert, Istvan; Cash, Sydney; Papavasiliou, Steve; Eisenberg, Solomon R; Dale, Anders M; Halgren, Eric

2010-12-01

Forward solutions with different levels of complexity are employed for localization of current generators, which are responsible for the electric and magnetic fields measured from the human brain. The influence of brain anisotropy on the forward solution is poorly understood. The goal of this study is to validate an anisotropic model for the intracranial electric forward solution by comparing with the directly measured 'gold standard'. Dipolar sources are created at known locations in the brain and intracranial electroencephalogram (EEG) is recorded simultaneously. Isotropic models with increasing level of complexity are generated along with anisotropic models based on Diffusion tensor imaging (DTI). A Finite Element Method based forward solution is calculated and validated using the measured data. Major findings are (1) An anisotropic model with a linear scaling between the eigenvalues of the electrical conductivity tensor and water self-diffusion tensor in brain tissue is validated. The greatest improvement was obtained when the stimulation site is close to a region of high anisotropy. The model with a global anisotropic ratio of 10:1 between the eigenvalues (parallel: tangential to the fiber direction) has the worst performance of all the anisotropic models. (2) Inclusion of cerebrospinal fluid as well as brain anisotropy in the forward model is necessary for an accurate description of the electric field inside the skull. The results indicate that an anisotropic model based on the DTI can be constructed non-invasively and shows an improved performance when compared to the isotropic models for the calculation of the intracranial EEG forward solution.

Analytic solution of the Spencer-Lewis angular-spatial moments equations

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

Filippone, W.L.

A closed-form solution for the angular-spatial moments of the Spencer-Lewis equation is presented that is valid for infinite homogeneous media. From the moments, the electron density distribution as a function of position and path length (energy) is reconstructed for several sample problems involving plane isotropic sources of electrons in aluminium. The results are in excellent agreement with those determined numerically using the streaming ray method. The primary use of the closed form solution will most likely be to generate accurate electron transport benchmark solutions. In principle, the electron density as a function of space, path length, and direction can bemore » determined for planar sources of arbitrary angular distribution.« less

Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution

NASA Astrophysics Data System (ADS)

Olsen, Jógvan Magnus Haugaard; Hedegård, Erik Donovan

The absorption spectrum of the MnO$_{4}$$^{-}$ ion has been a test-bed for quantum-chemical methods over the last decades. Its correct description requires highly-correlated multiconfigurational methods, which are incompatible with the inclusion of finite-temperature and solvent effects due to their high computational demands. Therefore, implicit solvent models are usually employed. Here we show that implicit solvent models are not sufficiently accurate to model the solvent shift of MnO$_{4}$$^{-}$, and we analyze the origins of their failure. We obtain the correct solvent shift for MnO$_{4}$$^{-}$ in aqueous solution by employing the polarizable embedding (PE) model combined with a range-separated complete active space short-range density functional theory method (CAS-srDFT). Finite-temperature effects are taken into account by averaging over structures obtained from ab initio molecular dynamics simulations. The explicit treatment of finite-temperature and solvent effects facilitates the interpretation of the bands in the low-energy region of the MnO$_{4}$$^{-}$ absorption spectrum, whose assignment has been elusive.

Photolysis of RDX in Aqueous Solution, With and Without Ozone

DTIC Science & Technology

1979-02-09

and compared with a standard prepared from the same TNT solution and an accurately weighed RDX sample in acetone ( 40 ppm). The GC analysis of the...aqueous carbon-14 RDX agreed with the weight ( 40 ppm). A stock solution of carbon-12 RDX in tap water was prepared by stirring an excess of RDX in 2 liters...as volatiles 8.4% " i10 7, 77 Y 40 ’ NSWC/WOL TR 78-175 Chemical Analysis of Acidified Reaction Mixture Nitrate ion: 4.91 x 10- M Ammonia: 2.5 x 10 -4

Selective adsorption of Pt ions from chloride solutions obtained by leaching chlorinated spent automotive catalysts on ion exchange resin Diaion WA21J.

PubMed

Shen, Shaobo; Guishen, Liang; Pan, Tonglin; He, JunZhang; Guo, Zhanchen

2011-12-15

Thermodynamic and kinetics studies for adsorption of Pt ions complexes from the chloride solutions obtained by leaching chlorinated spent automotive catalysts on anionic exchange resin Diaion WA21J were carried out. It was found that only Si, Pt, Rh and Pd from the solution were selectively adsorbed on the resin Diaion WA21J more strongly. The adsorption equilibrium time for Pt ions was about 20 h. The isothermal adsorption of Pt ions was found to fit Langmuir, Freundlich and DKR models. The maximum monolayer adsorption capacities Q(max) and X(m) of Pt ions on the resin based on Langmuir and DKR model were 4.85, 5.36 and 5.69 mg/g as well as 5.01, 5.63 and 5.98 mg/g for temperatures 18°C, 28°C and 40°C, respectively. The apparent adsorption energy E(ad) based on DKR model were -11.79, -11.04 and -11.04 kJ/mol for the temperatures 18°C, 28°C and 40°C, respectively. Ion exchange was the mechanism involved in the adsorption process. The adsorption of Pt ions on the resin underwent pseudo-first-order kinetic process, and the apparent adsorption activation energy E(a,1) was 12.6 kJ/mol. The intraparticle diffusion of Pt ions was a main rate-controlling step in most of time of adsorption process. Copyright © 2011 Elsevier Inc. All rights reserved.

An upwind method for the solution of the 3D Euler and Navier-Stokes equations on adaptively refined meshes

NASA Astrophysics Data System (ADS)

Aftosmis, Michael J.

1992-10-01

A new node based upwind scheme for the solution of the 3D Navier-Stokes equations on adaptively refined meshes is presented. The method uses a second-order upwind TVD scheme to integrate the convective terms, and discretizes the viscous terms with a new compact central difference technique. Grid adaptation is achieved through directional division of hexahedral cells in response to evolving features as the solution converges. The method is advanced in time with a multistage Runge-Kutta time stepping scheme. Two- and three-dimensional examples establish the accuracy of the inviscid and viscous discretization. These investigations highlight the ability of the method to produce crisp shocks, while accurately and economically resolving viscous layers. The representation of these and other structures is shown to be comparable to that obtained by structured methods. Further 3D examples demonstrate the ability of the adaptive algorithm to effectively locate and resolve multiple scale features in complex 3D flows with many interacting, viscous, and inviscid structures.

Stresses in adhesively bonded joints: A closed form solution. [plate theory

NASA Technical Reports Server (NTRS)

Delale, F.; Erdogan, F.; Aydinoglu, M. N.

1980-01-01

The plane strain of adhesively bonded structures which consist of two different orthotropic adherents is considered. Assuming that the thicknesses of the adherends are constant and are small in relation to the lateral dimensions of the bonded region, the adherends are treated as plates. The transverse shear effects in the adherends and the in-plane normal strain in the adhesive are taken into account. The problem is reduced to a system of differential equations for the adhesive stresses which is solved in closed form. A single lap joint and a stiffened plate under various loading conditions are considered as examples. To verify the basic trend of the solutions obtained from the plate theory a sample problem is solved by using the finite element method and by treating the adherends and the adhesive as elastic continua. The plate theory not only predicts the correct trend for the adhesive stresses but also gives rather surprisingly accurate results.

Chemical reaction mechanisms in solution from brute force computational Arrhenius plots.

PubMed

Kazemi, Masoud; Åqvist, Johan

2015-06-01

Decomposition of activation free energies of chemical reactions, into enthalpic and entropic components, can provide invaluable signatures of mechanistic pathways both in solution and in enzymes. Owing to the large number of degrees of freedom involved in such condensed-phase reactions, the extensive configurational sampling needed for reliable entropy estimates is still beyond the scope of quantum chemical calculations. Here we show, for the hydrolytic deamination of cytidine and dihydrocytidine in water, how direct computer simulations of the temperature dependence of free energy profiles can be used to extract very accurate thermodynamic activation parameters. The simulations are based on empirical valence bond models, and we demonstrate that the energetics obtained is insensitive to whether these are calibrated by quantum mechanical calculations or experimental data. The thermodynamic activation parameters are in remarkable agreement with experiment results and allow discrimination among alternative mechanisms, as well as rationalization of their different activation enthalpies and entropies.

Chemical reaction mechanisms in solution from brute force computational Arrhenius plots

PubMed Central

Kazemi, Masoud; Åqvist, Johan

2015-01-01

Decomposition of activation free energies of chemical reactions, into enthalpic and entropic components, can provide invaluable signatures of mechanistic pathways both in solution and in enzymes. Owing to the large number of degrees of freedom involved in such condensed-phase reactions, the extensive configurational sampling needed for reliable entropy estimates is still beyond the scope of quantum chemical calculations. Here we show, for the hydrolytic deamination of cytidine and dihydrocytidine in water, how direct computer simulations of the temperature dependence of free energy profiles can be used to extract very accurate thermodynamic activation parameters. The simulations are based on empirical valence bond models, and we demonstrate that the energetics obtained is insensitive to whether these are calibrated by quantum mechanical calculations or experimental data. The thermodynamic activation parameters are in remarkable agreement with experiment results and allow discrimination among alternative mechanisms, as well as rationalization of their different activation enthalpies and entropies. PMID:26028237

3D FaceCam: a fast and accurate 3D facial imaging device for biometrics applications

NASA Astrophysics Data System (ADS)

Geng, Jason; Zhuang, Ping; May, Patrick; Yi, Steven; Tunnell, David

2004-08-01

Human faces are fundamentally three-dimensional (3D) objects, and each face has its unique 3D geometric profile. The 3D geometric features of a human face can be used, together with its 2D texture, for rapid and accurate face recognition purposes. Due to the lack of low-cost and robust 3D sensors and effective 3D facial recognition (FR) algorithms, almost all existing FR systems use 2D face images. Genex has developed 3D solutions that overcome the inherent problems in 2D while also addressing limitations in other 3D alternatives. One important aspect of our solution is a unique 3D camera (the 3D FaceCam) that combines multiple imaging sensors within a single compact device to provide instantaneous, ear-to-ear coverage of a human face. This 3D camera uses three high-resolution CCD sensors and a color encoded pattern projection system. The RGB color information from each pixel is used to compute the range data and generate an accurate 3D surface map. The imaging system uses no moving parts and combines multiple 3D views to provide detailed and complete 3D coverage of the entire face. Images are captured within a fraction of a second and full-frame 3D data is produced within a few seconds. This described method provides much better data coverage and accuracy in feature areas with sharp features or details (such as the nose and eyes). Using this 3D data, we have been able to demonstrate that a 3D approach can significantly improve the performance of facial recognition. We have conducted tests in which we have varied the lighting conditions and angle of image acquisition in the "field." These tests have shown that the matching results are significantly improved when enrolling a 3D image rather than a single 2D image. With its 3D solutions, Genex is working toward unlocking the promise of powerful 3D FR and transferring FR from a lab technology into a real-world biometric solution.

Accurate quantum yields by laser gain vs absorption spectroscopy - Investigation of Br/Br(asterisk) channels in photofragmentation of Br2 and IBr

NASA Technical Reports Server (NTRS)

Haugen, H. K.; Weitz, E.; Leone, S. R.

1985-01-01

Various techniques have been used to study photodissociation dynamics of the halogens and interhalogens. The quantum yields obtained by these techniques differ widely. The present investigation is concerned with a qualitatively new approach for obtaining highly accurate quantum yields for electronically excited states. This approach makes it possible to obtain an accuracy of 1 percent to 3 percent. It is shown that measurement of the initial transient gain/absorption vs the final absorption in a single time-resolved signal is a very accurate technique in the study of absolute branching fractions in photodissociation. The new technique is found to be insensitive to pulse and probe laser characteristics, molecular absorption cross sections, and absolute precursor density.

Approaching system equilibrium with accurate or not accurate feedback information in a two-route system

NASA Astrophysics Data System (ADS)

Zhao, Xiao-mei; Xie, Dong-fan; Li, Qi

2015-02-01

With the development of intelligent transport system, advanced information feedback strategies have been developed to reduce traffic congestion and enhance the capacity. However, previous strategies provide accurate information to travelers and our simulation results show that accurate information brings negative effects, especially in delay case. Because travelers prefer to the best condition route with accurate information, and delayed information cannot reflect current traffic condition but past. Then travelers make wrong routing decisions, causing the decrease of the capacity and the increase of oscillations and the system deviating from the equilibrium. To avoid the negative effect, bounded rationality is taken into account by introducing a boundedly rational threshold BR. When difference between two routes is less than the BR, routes have equal probability to be chosen. The bounded rationality is helpful to improve the efficiency in terms of capacity, oscillation and the gap deviating from the system equilibrium.

The structure of aqueous sodium hydroxide solutions: a combined solution x-ray diffraction and simulation study.

PubMed

Megyes, Tünde; Bálint, Szabolcs; Grósz, Tamás; Radnai, Tamás; Bakó, Imre; Sipos, Pál

2008-01-28

To determine the structure of aqueous sodium hydroxide solutions, results obtained from x-ray diffraction and computer simulation (molecular dynamics and Car-Parrinello) have been compared. The capabilities and limitations of the methods in describing the solution structure are discussed. For the solutions studied, diffraction methods were found to perform very well in describing the hydration spheres of the sodium ion and yield structural information on the anion's hydration structure. Classical molecular dynamics simulations were not able to correctly describe the bulk structure of these solutions. However, Car-Parrinello simulation proved to be a suitable tool in the detailed interpretation of the hydration sphere of ions and bulk structure of solutions. The results of Car-Parrinello simulations were compared with the findings of diffraction experiments.

Superpixel-based graph cuts for accurate stereo matching

NASA Astrophysics Data System (ADS)

Feng, Liting; Qin, Kaihuai

2017-06-01

Estimating the surface normal vector and disparity of a pixel simultaneously, also known as three-dimensional label method, has been widely used in recent continuous stereo matching problem to achieve sub-pixel accuracy. However, due to the infinite label space, it’s extremely hard to assign each pixel an appropriate label. In this paper, we present an accurate and efficient algorithm, integrating patchmatch with graph cuts, to approach this critical computational problem. Besides, to get robust and precise matching cost, we use a convolutional neural network to learn a similarity measure on small image patches. Compared with other MRF related methods, our method has several advantages: its sub-modular property ensures a sub-problem optimality which is easy to perform in parallel; graph cuts can simultaneously update multiple pixels, avoiding local minima caused by sequential optimizers like belief propagation; it uses segmentation results for better local expansion move; local propagation and randomization can easily generate the initial solution without using external methods. Middlebury experiments show that our method can get higher accuracy than other MRF-based algorithms.

Milne, a routine for the numerical solution of Milne's problem

NASA Astrophysics Data System (ADS)

Rawat, Ajay; Mohankumar, N.

2010-11-01

The routine Milne provides accurate numerical values for the classical Milne's problem of neutron transport for the planar one speed and isotropic scattering case. The solution is based on the Case eigen-function formalism. The relevant X functions are evaluated accurately by the Double Exponential quadrature. The calculated quantities are the extrapolation distance and the scalar and the angular fluxes. Also, the H function needed in astrophysical calculations is evaluated as a byproduct. Program summaryProgram title: Milne Catalogue identifier: AEGS_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGS_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 701 No. of bytes in distributed program, including test data, etc.: 6845 Distribution format: tar.gz Programming language: Fortran 77 Computer: PC under Linux or Windows Operating system: Ubuntu 8.04 (Kernel version 2.6.24-16-generic), Windows-XP Classification: 4.11, 21.1, 21.2 Nature of problem: The X functions are integral expressions. The convergence of these regular and Cauchy Principal Value integrals are impaired by the singularities of the integrand in the complex plane. The DE quadrature scheme tackles these singularities in a robust manner compared to the standard Gauss quadrature. Running time: The test included in the distribution takes a few seconds to run.

Streamlined system for purifying and quantifying a diverse library of compounds and the effect of compound concentration measurements on the accurate interpretation of biological assay results.

PubMed

Popa-Burke, Ioana G; Issakova, Olga; Arroway, James D; Bernasconi, Paul; Chen, Min; Coudurier, Louis; Galasinski, Scott; Jadhav, Ajit P; Janzen, William P; Lagasca, Dennis; Liu, Darren; Lewis, Roderic S; Mohney, Robert P; Sepetov, Nikolai; Sparkman, Darren A; Hodge, C Nicholas

2004-12-15

As part of an overall systems approach to generating highly accurate screening data across large numbers of compounds and biological targets, we have developed and implemented streamlined methods for purifying and quantitating compounds at various stages of the screening process, coupled with automated "traditional" storage methods (DMSO, -20 degrees C). Specifically, all of the compounds in our druglike library are purified by LC/MS/UV and are then controlled for identity and concentration in their respective DMSO stock solutions by chemiluminescent nitrogen detection (CLND)/evaporative light scattering detection (ELSD) and MS/UV. In addition, the compound-buffer solutions used in the various biological assays are quantitated by LC/UV/CLND to determine the concentration of compound actually present during screening. Our results show that LC/UV/CLND/ELSD/MS is a widely applicable method that can be used to purify, quantitate, and identify most small organic molecules from compound libraries. The LC/UV/CLND technique is a simple and sensitive method that can be easily and cost-effectively employed to rapidly determine the concentrations of even small amounts of any N-containing compound in aqueous solution. We present data to establish error limits for concentration determination that are well within the overall variability of the screening process. This study demonstrates that there is a significant difference between the predicted amount of soluble compound from stock DMSO solutions following dilution into assay buffer and the actual amount present in assay buffer solutions, even at the low concentrations employed for the assays. We also demonstrate that knowledge of the concentrations of compounds to which the biological target is exposed is critical for accurate potency determinations. Accurate potency values are in turn particularly important for drug discovery, for understanding structure-activity relationships, and for building useful empirical models of

Bin packing problem solution through a deterministic weighted finite automaton

NASA Astrophysics Data System (ADS)

Zavala-Díaz, J. C.; Pérez-Ortega, J.; Martínez-Rebollar, A.; Almanza-Ortega, N. N.; Hidalgo-Reyes, M.

2016-06-01

In this article the solution of Bin Packing problem of one dimension through a weighted finite automaton is presented. Construction of the automaton and its application to solve three different instances, one synthetic data and two benchmarks are presented: N1C1W1_A.BPP belonging to data set Set_1; and BPP13.BPP belonging to hard28. The optimal solution of synthetic data is obtained. In the first benchmark the solution obtained is one more container than the ideal number of containers and in the second benchmark the solution is two more containers than the ideal solution (approximately 2.5%). The runtime in all three cases was less than one second.

Hydration and conformational equilibria of simple hydrophobic and amphiphilic solutes.

PubMed Central

Ashbaugh, H S; Kaler, E W; Paulaitis, M E

1998-01-01

We consider whether the continuum model of hydration optimized to reproduce vacuum-to-water transfer free energies simultaneously describes the hydration free energy contributions to conformational equilibria of the same solutes in water. To this end, transfer and conformational free energies of idealized hydrophobic and amphiphilic solutes in water are calculated from explicit water simulations and compared to continuum model predictions. As benchmark hydrophobic solutes, we examine the hydration of linear alkanes from methane through hexane. Amphiphilic solutes were created by adding a charge of +/-1e to a terminal methyl group of butane. We find that phenomenological continuum parameters fit to transfer free energies are significantly different from those fit to conformational free energies of our model solutes. This difference is attributed to continuum model parameters that depend on solute conformation in water, and leads to effective values for the free energy/surface area coefficient and Born radii that best describe conformational equilibrium. In light of these results, we believe that continuum models of hydration optimized to fit transfer free energies do not accurately capture the balance between hydrophobic and electrostatic contributions that determines the solute conformational state in aqueous solution. PMID:9675177

An Accurate Co-registration Method for Airborne Repeat-pass InSAR

NASA Astrophysics Data System (ADS)

Dong, X. T.; Zhao, Y. H.; Yue, X. J.; Han, C. M.

2017-10-01

Interferometric Synthetic Aperture Radar (InSAR) technology plays a significant role in topographic mapping and surface deformation detection. Comparing with spaceborne repeat-pass InSAR, airborne repeat-pass InSAR solves the problems of long revisit time and low-resolution images. Due to the advantages of flexible, accurate, and fast obtaining abundant information, airborne repeat-pass InSAR is significant in deformation monitoring of shallow ground. In order to getting precise ground elevation information and interferometric coherence of deformation monitoring from master and slave images, accurate co-registration must be promised. Because of side looking, repeat observing path and long baseline, there are very different initial slant ranges and flight heights between repeat flight paths. The differences of initial slant ranges and flight height lead to the pixels, located identical coordinates on master and slave images, correspond to different size of ground resolution cells. The mismatching phenomenon performs very obvious on the long slant range parts of master image and slave image. In order to resolving the different sizes of pixels and getting accurate co-registration results, a new method is proposed based on Range-Doppler (RD) imaging model. VV-Polarization C-band airborne repeat-pass InSAR images were used in experiment. The experiment result shows that the proposed method leads to superior co-registration accuracy.

A genetic algorithm solution to the unit commitment problem

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

Kazarlis, S.A.; Bakirtzis, A.G.; Petridis, V.

1996-02-01

This paper presents a Genetic Algorithm (GA) solution to the Unit Commitment problem. GAs are general purpose optimization techniques based on principles inspired from the biological evolution using metaphors of mechanisms such as natural selection, genetic recombination and survival of the fittest. A simple Ga algorithm implementation using the standard crossover and mutation operators could locate near optimal solutions but in most cases failed to converge to the optimal solution. However, using the Varying Quality Function technique and adding problem specific operators, satisfactory solutions to the Unit Commitment problem were obtained. Test results for systems of up to 100 unitsmore » and comparisons with results obtained using Lagrangian Relaxation and Dynamic Programming are also reported.« less

Computer simulation of concentrated solid solution strengthening

NASA Technical Reports Server (NTRS)

Kuo, C. T. K.; Arsenault, R. J.

1976-01-01

The interaction forces between a straight edge dislocation moving through a three-dimensional block containing a random array of solute atoms were determined. The yield stress at 0 K was obtained by determining the average maximum solute-dislocation interaction force that is encountered by edge dislocation, and an expression relating the yield stress to the length of the dislocation and the solute concentration is provided. The magnitude of the solid solution strengthening due to solute atoms can be determined directly from the numerical results, provided the dislocation line length that moves as a unit is specified.

TOPICA: an accurate and efficient numerical tool for analysis and design of ICRF antennas

NASA Astrophysics Data System (ADS)

Lancellotti, V.; Milanesio, D.; Maggiora, R.; Vecchi, G.; Kyrytsya, V.

2006-07-01

The demand for a predictive tool to help in designing ion-cyclotron radio frequency (ICRF) antenna systems for today's fusion experiments has driven the development of codes such as ICANT, RANT3D, and the early development of TOPICA (TOrino Polytechnic Ion Cyclotron Antenna) code. This paper describes the substantive evolution of TOPICA formulation and implementation that presently allow it to handle the actual geometry of ICRF antennas (with curved, solid straps, a general-shape housing, Faraday screen, etc) as well as an accurate plasma description, accounting for density and temperature profiles and finite Larmor radius effects. The antenna is assumed to be housed in a recess-like enclosure. Both goals have been attained by formally separating the problem into two parts: the vacuum region around the antenna and the plasma region inside the toroidal chamber. Field continuity and boundary conditions allow formulating of a set of two coupled integral equations for the unknown equivalent (current) sources; then the equations are reduced to a linear system by a method of moments solution scheme employing 2D finite elements defined over a 3D non-planar surface triangular-cell mesh. In the vacuum region calculations are done in the spatial (configuration) domain, whereas in the plasma region a spectral (wavenumber) representation of fields and currents is adopted, thus permitting a description of the plasma by a surface impedance matrix. Owing to this approach, any plasma model can be used in principle, and at present the FELICE code has been employed. The natural outcomes of TOPICA are the induced currents on the conductors (antenna, housing, etc) and the electric field in front of the plasma, whence the antenna circuit parameters (impedance/scattering matrices), the radiated power and the fields (at locations other than the chamber aperture) are then obtained. An accurate model of the feeding coaxial lines is also included. The theoretical model and its TOPICA

Exact Analytic Solution for a Ballistic Orbiting Wind

NASA Astrophysics Data System (ADS)

Wilkin, Francis P.; Hausner, Harry

2017-07-01

Much theoretical and observational work has been done on stellar winds within binary systems. We present a new solution for a ballistic wind launched from a source in a circular orbit. The solution is that of a single wind—no second wind is included in the system and the shocks that arise are those due to the orbiting wind interacting with itself. Our method emphasizes the curved streamlines in the corotating frame, where the flow is steady-state, allowing us to obtain an exact solution for the mass density at all pre-shock locations. Assuming an initially isotropic wind, fluid elements launched from the interior hemisphere of the wind will be the first to cross other streamlines, resulting in a spiral structure bounded by two shock surfaces. Streamlines from the outer wind hemisphere later intersect these shocks as well. An analytic solution is obtained for the geometry of the two shock surfaces. Although the inner and outer shock surfaces asymptotically trace Archimedean spirals, our tail solution suggests many crossings where the shocks overlap, beyond which the analytic solution cannot be continued. Our solution can be readily extended to an initially anisotropic wind.

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.

Exact solutions for postbuckling of a graded porous beam

NASA Astrophysics Data System (ADS)

Ma, L. S.; Ou, Z. Y.

2018-06-01

An exact, closed-form solution for the postbuckling responses of graded porous beams subjected to axially loading is obtained. It was assumed that the properties of the graded porous materials vary continuously through thickness of the beams, the equations governing the axial and transverse deformations are derived based on the classical beam theory and the physical neutral surface concept. The two equations are reduced to a single nonlinear fourth-order integral-differential equation governing the transverse deformations. The nonlinear equation is directly solved without any use of approximation and a closed-form solution for postbuckled deformation is obtained as a function of the applied load. The exact solutions explicitly describe the nonlinear equilibrium paths of the buckled beam and thus are able to provide insight into deformation problems. Based on the exact solutions obtained herein, the effects of various factors such as porosity distribution pattern, porosity coefficient and boundary conditions on postbuckling behavior of graded porous beams have been investigated.

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

PubMed

Esque, Jeremy; Cecchini, Marco

2015-04-23

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

Comparison of NACA 0012 Laminar Flow Solutions: Structured and Unstructured Grid Methods

NASA Technical Reports Server (NTRS)

Swanson, R. C.; Langer, S.

2016-01-01

In this paper we consider the solution of the compressible Navier-Stokes equations for a class of laminar airfoil flows. The principal objective of this paper is to demonstrate that members of this class of laminar flows have steady-state solutions. These laminar airfoil flow cases are often used to evaluate accuracy, stability and convergence of numerical solution algorithms for the Navier-Stokes equations. In recent years, such flows have also been used as test cases for high-order numerical schemes. While generally consistent steady-state solutions have been obtained for these flows using higher order schemes, a number of results have been published with various solutions, including unsteady ones. We demonstrate with two different numerical methods and a range of meshes with a maximum density that exceeds 8 × 106 grid points that steady-state solutions are obtained. Furthermore, numerical evidence is presented that even when solving the equations with an unsteady algorithm, one obtains steady-state solutions.

Fastest Formation Routes of Nanocarbons in Solution Plasma Processes.

PubMed

Morishita, Tetsunori; Ueno, Tomonaga; Panomsuwan, Gasidit; Hieda, Junko; Yoshida, Akihito; Bratescu, Maria Antoaneta; Saito, Nagahiro

2016-11-14

Although solution-plasma processing enables room-temperature synthesis of nanocarbons, the underlying mechanisms are not well understood. We investigated the routes of solution-plasma-induced nanocarbon formation from hexane, hexadecane, cyclohexane, and benzene. The synthesis rate from benzene was the highest. However, the nanocarbons from linear molecules were more crystalline than those from ring molecules. Linear molecules decomposed into shorter olefins, whereas ring molecules were reconstructed in the plasma. In the saturated ring molecules, C-H dissociation proceeded, followed by conversion into unsaturated ring molecules. However, unsaturated ring molecules were directly polymerized through cation radicals, such as benzene radical cation, and were converted into two- and three-ring molecules at the plasma-solution interface. The nanocarbons from linear molecules were synthesized in plasma from small molecules such as C 2 under heat; the obtained products were the same as those obtained via pyrolysis synthesis. Conversely, the nanocarbons obtained from ring molecules were directly synthesized through an intermediate, such as benzene radical cation, at the interface between plasma and solution, resulting in the same products as those obtained via polymerization. These two different reaction fields provide a reasonable explanation for the fastest synthesis rate observed in the case of benzene.

Reactive solute transport in an asymmetric aquifer-aquitard system with scale-dependent dispersion

NASA Astrophysics Data System (ADS)

Zhou, R.; Zhan, H.

2017-12-01

Abstract: The understanding of reactive solute transport in an aquifer-aquitard system is important to study transport behavior in the more complex porous media. When transport properties are asymmetric in the upper and lower aquitards, reactive solute transport in such an aquifer-aquitard system becomes a coupled three domain problem that is more complex than the symmetric case in which the upper and lower aquitards have identical transport properties. Meanwhile, the dispersivity of transport in the aquifer is considered as a linear or exponential function of travel distance due to the heterogeneity of aquifer. This study proposed new transport models to describe reactive solute transport in such an asymmetric aquifer-aquitard system with scale-dependent dispersion. Mathematical models were developed for such problems under the first-type and third-type boundary conditions to analyze the spatial-temporal concentration and mass distribution in the aquifer and aquitards with the help of Laplace transform technique and the de Hoog numerical Laplace inversion method. Breakthrough curves (BTCs) and residence time distribution curves (RTDs) obtained from the models with scale-dependent dispersion, constant dispersion and constant effective dispersivity were compared to reflect the lumped scale-dispersion effect in the aquifer-aquitard system. The newly acquired solutions were then tested extensively against previous analytical and numerical solutions and were proven to be robust and accurate. Furthermore, to study the back diffusion of contaminant mass in aquitards, a zero-contaminant mass concentration boundary condition was imposed on the inlet boundary of the system after a certain time, which is also called the process of water flushing. The diffusion loss alone the aquifer/aquitard interfaces and mass stored ratio change in each of three domains (upper aquitard, aquifer, and lower aquitard) after water flushing provided an insightful and comprehensive analysis of

Preliminary Work in Obtaining Site-Directed Mutants of Hen Egg White Lysozyme

NASA Technical Reports Server (NTRS)

Holmes, Leonard D.

1996-01-01

Protein crystal growth studies are recognized as a critical endeavor in the field of molecular biotechnology. The scientific applications of this field include the understanding of how enzymes function and the accumulation of accurate information of atomic structures, a key factor in the process of rational drug design. NASA has committed substantial investment and resources to the field of protein crystal growth and has conducted many microgravity protein crystal growth experiments aboard shuttle flights. Crystals grown in space tend to be larger, denser and have a more perfect habit and geometry. These improved properties gained in the microgravity environment of space result largely from the reduction of solutal convection, and the elimination of sedimentation at the growing crystal surface. Shuttle experiments have yielded many large, high quality crystals that are suitable for high resolution X-ray diffraction analysis. Examples of biologically important macromolecules which have been successfully crystallized during shuttle missions include: lysozyme, isocitrate lyase, gamma-interferon, insulin, human serum albumin and canavalin. Numerous other examples are also available. In addition to obtaining high quality crystals, investigators are also interested in learning the mechanisms by which the growth events take place. Crystallization experiments indicate that for the enzyme HEWL, measured growth rates do not follow mathematical models for 2D nucleation and dislocation-led growth of tetragonal protein crystals. As has been suggested by the laboratory of Marc L. Pusey, a possible explanation for the disagreement between observation and data is that HEWL tetraconal crystals form by aggregated units of lysozyme in supersaturated solutions. Surface measurement data was shown to fit very well with a model using an octamer unit cell as the growth unit. According to this model, the aggregation pathway and subsequent crystal growth is described by: monomer

TranAir: A full-potential, solution-adaptive, rectangular grid code for predicting subsonic, transonic, and supersonic flows about arbitrary configurations. Theory document

NASA Technical Reports Server (NTRS)

Johnson, F. T.; Samant, S. S.; Bieterman, M. B.; Melvin, R. G.; Young, D. P.; Bussoletti, J. E.; Hilmes, C. L.

1992-01-01

A new computer program, called TranAir, for analyzing complex configurations in transonic flow (with subsonic or supersonic freestream) was developed. This program provides accurate and efficient simulations of nonlinear aerodynamic flows about arbitrary geometries with the ease and flexibility of a typical panel method program. The numerical method implemented in TranAir is described. The method solves the full potential equation subject to a set of general boundary conditions and can handle regions with differing total pressure and temperature. The boundary value problem is discretized using the finite element method on a locally refined rectangular grid. The grid is automatically constructed by the code and is superimposed on the boundary described by networks of panels; thus no surface fitted grid generation is required. The nonlinear discrete system arising from the finite element method is solved using a preconditioned Krylov subspace method embedded in an inexact Newton method. The solution is obtained on a sequence of successively refined grids which are either constructed adaptively based on estimated solution errors or are predetermined based on user inputs. Many results obtained by using TranAir to analyze aerodynamic configurations are presented.

Accurate Rapid Lifetime Determination on Time-Gated FLIM Microscopy with Optical Sectioning

PubMed Central

Silva, Susana F.; Domingues, José Paulo

2018-01-01

Time-gated fluorescence lifetime imaging microscopy (FLIM) is a powerful technique to assess the biochemistry of cells and tissues. When applied to living thick samples, it is hampered by the lack of optical sectioning and the need of acquiring many images for an accurate measurement of fluorescence lifetimes. Here, we report on the use of processing techniques to overcome these limitations, minimizing the acquisition time, while providing optical sectioning. We evaluated the application of the HiLo and the rapid lifetime determination (RLD) techniques for accurate measurement of fluorescence lifetimes with optical sectioning. HiLo provides optical sectioning by combining the high-frequency content from a standard image, obtained with uniform illumination, with the low-frequency content of a second image, acquired using structured illumination. Our results show that HiLo produces optical sectioning on thick samples without degrading the accuracy of the measured lifetimes. We also show that instrument response function (IRF) deconvolution can be applied with the RLD technique on HiLo images, improving greatly the accuracy of the measured lifetimes. These results open the possibility of using the RLD technique with pulsed diode laser sources to determine accurately fluorescence lifetimes in the subnanosecond range on thick multilayer samples, providing that offline processing is allowed. PMID:29599938

Accurate Rapid Lifetime Determination on Time-Gated FLIM Microscopy with Optical Sectioning.

PubMed

Silva, Susana F; Domingues, José Paulo; Morgado, António Miguel

2018-01-01

Time-gated fluorescence lifetime imaging microscopy (FLIM) is a powerful technique to assess the biochemistry of cells and tissues. When applied to living thick samples, it is hampered by the lack of optical sectioning and the need of acquiring many images for an accurate measurement of fluorescence lifetimes. Here, we report on the use of processing techniques to overcome these limitations, minimizing the acquisition time, while providing optical sectioning. We evaluated the application of the HiLo and the rapid lifetime determination (RLD) techniques for accurate measurement of fluorescence lifetimes with optical sectioning. HiLo provides optical sectioning by combining the high-frequency content from a standard image, obtained with uniform illumination, with the low-frequency content of a second image, acquired using structured illumination. Our results show that HiLo produces optical sectioning on thick samples without degrading the accuracy of the measured lifetimes. We also show that instrument response function (IRF) deconvolution can be applied with the RLD technique on HiLo images, improving greatly the accuracy of the measured lifetimes. These results open the possibility of using the RLD technique with pulsed diode laser sources to determine accurately fluorescence lifetimes in the subnanosecond range on thick multilayer samples, providing that offline processing is allowed.

Accurate radiation temperature and chemical potential from quantitative photoluminescence analysis of hot carrier populations.

PubMed

Gibelli, François; Lombez, Laurent; Guillemoles, Jean-François

2017-02-15

In order to characterize hot carrier populations in semiconductors, photoluminescence measurement is a convenient tool, enabling us to probe the carrier thermodynamical properties in a contactless way. However, the analysis of the photoluminescence spectra is based on some assumptions which will be discussed in this work. We especially emphasize the importance of the variation of the material absorptivity that should be considered to access accurate thermodynamical properties of the carriers, especially by varying the excitation power. The proposed method enables us to obtain more accurate results of thermodynamical properties by taking into account a rigorous physical description and finds direct application in investigating hot carrier solar cells, which are an adequate concept for achieving high conversion efficiencies with a relatively simple device architecture.

IR and NMR studies of hierarchical material obtained by the treatment of zeolite Y by ammonia solution

NASA Astrophysics Data System (ADS)

Gackowski, Mariusz; Kuterasiński, Łukasz; Podobiński, Jerzy; Sulikowski, Bogdan; Datka, Jerzy

2018-03-01

Ammonia treatment of ultrastable zeolite Y has a great impact on its features. XRD showed a partial loss of crystallinity coupled with a loss of long-distance zeolite ordering. However, a typical short-range zeolite ordering, in the light of 29Si NMR studies, was largely preserved. 27Al MAS NMR spectra evidenced that most of Al was located in zeolitic tetrahedral positions, but some of them adopted a distorted configuration. Evolution of zeolites acidity was followed quantitatively by using IR. In particular, such studies revealed the presence of strongly acidic Sisbnd OHsbnd Al groups. IR studies suggest also heterogeneity of these OH groups. The heterogeneity of Sisbnd OHsbnd Al groups was a consequence of the less ordered structure of zeolites treated with ammonia solutions. It was also found that the treatment with ammonia solutions yields hierarchical material. The samples revealed promising catalytic properties in the liquid phase isomerization of α-pinene. Zeolites desilicated with ammonia may constitute an inexpensive route yielding viable hierarchical catalysts.

Accurate potential drop sheet resistance measurements of laser-doped areas in semiconductors

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

Heinrich, Martin, E-mail: mh.seris@gmail.com; NUS Graduate School for Integrative Science and Engineering, National University of Singapore, Singapore 117456; Kluska, Sven

2014-10-07

It is investigated how potential drop sheet resistance measurements of areas formed by laser-assisted doping in crystalline Si wafers are affected by typically occurring experimental factors like sample size, inhomogeneities, surface roughness, or coatings. Measurements are obtained with a collinear four point probe setup and a modified transfer length measurement setup to measure sheet resistances of laser-doped lines. Inhomogeneities in doping depth are observed from scanning electron microscope images and electron beam induced current measurements. It is observed that influences from sample size, inhomogeneities, surface roughness, and coatings can be neglected if certain preconditions are met. Guidelines are given onmore » how to obtain accurate potential drop sheet resistance measurements on laser-doped regions.« less

How Accurate Are Transition States from Simulations of Enzymatic Reactions?

PubMed Central

2015-01-01

The rate expression of traditional transition state theory (TST) assumes no recrossing of the transition state (TS) and thermal quasi-equilibrium between the ground state and the TS. Currently, it is not well understood to what extent these assumptions influence the nature of the activated complex obtained in traditional TST-based simulations of processes in the condensed phase in general and in enzymes in particular. Here we scrutinize these assumptions by characterizing the TSs for hydride transfer catalyzed by the enzyme Escherichia coli dihydrofolate reductase obtained using various simulation approaches. Specifically, we compare the TSs obtained with common TST-based methods and a dynamics-based method. Using a recently developed accurate hybrid quantum mechanics/molecular mechanics potential, we find that the TST-based and dynamics-based methods give considerably different TS ensembles. This discrepancy, which could be due equilibrium solvation effects and the nature of the reaction coordinate employed and its motion, raises major questions about how to interpret the TSs determined by common simulation methods. We conclude that further investigation is needed to characterize the impact of various TST assumptions on the TS phase-space ensemble and on the reaction kinetics. PMID:24860275

Accurate Determination of the Frequency Response Function of Submerged and Confined Structures by Using PZT-Patches†.

PubMed

Presas, Alexandre; Valentin, David; Egusquiza, Eduard; Valero, Carme; Egusquiza, Mònica; Bossio, Matias

2017-03-22

To accurately determine the dynamic response of a structure is of relevant interest in many engineering applications. Particularly, it is of paramount importance to determine the Frequency Response Function (FRF) for structures subjected to dynamic loads in order to avoid resonance and fatigue problems that can drastically reduce their useful life. One challenging case is the experimental determination of the FRF of submerged and confined structures, such as hydraulic turbines, which are greatly affected by dynamic problems as reported in many cases in the past. The utilization of classical and calibrated exciters such as instrumented hammers or shakers to determine the FRF in such structures can be very complex due to the confinement of the structure and because their use can disturb the boundary conditions affecting the experimental results. For such cases, Piezoelectric Patches (PZTs), which are very light, thin and small, could be a very good option. Nevertheless, the main drawback of these exciters is that the calibration as dynamic force transducers (relationship voltage/force) has not been successfully obtained in the past. Therefore, in this paper, a method to accurately determine the FRF of submerged and confined structures by using PZTs is developed and validated. The method consists of experimentally determining some characteristic parameters that define the FRF, with an uncalibrated PZT exciting the structure. These parameters, which have been experimentally determined, are then introduced in a validated numerical model of the tested structure. In this way, the FRF of the structure can be estimated with good accuracy. With respect to previous studies, where only the natural frequencies and mode shapes were considered, this paper discuss and experimentally proves the best excitation characteristic to obtain also the damping ratios and proposes a procedure to fully determine the FRF. The method proposed here has been validated for the structure vibrating

Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry

PubMed Central

Kind, Tobias; Fiehn, Oliver

2007-01-01

Background Structure elucidation of unknown small molecules by mass spectrometry is a challenge despite advances in instrumentation. The first crucial step is to obtain correct elemental compositions. In order to automatically constrain the thousands of possible candidate structures, rules need to be developed to select the most likely and chemically correct molecular formulas. Results An algorithm for filtering molecular formulas is derived from seven heuristic rules: (1) restrictions for the number of elements, (2) LEWIS and SENIOR chemical rules, (3) isotopic patterns, (4) hydrogen/carbon ratios, (5) element ratio of nitrogen, oxygen, phosphor, and sulphur versus carbon, (6) element ratio probabilities and (7) presence of trimethylsilylated compounds. Formulas are ranked according to their isotopic patterns and subsequently constrained by presence in public chemical databases. The seven rules were developed on 68,237 existing molecular formulas and were validated in four experiments. First, 432,968 formulas covering five million PubChem database entries were checked for consistency. Only 0.6% of these compounds did not pass all rules. Next, the rules were shown to effectively reducing the complement all eight billion theoretically possible C, H, N, S, O, P-formulas up to 2000 Da to only 623 million most probable elemental compositions. Thirdly 6,000 pharmaceutical, toxic and natural compounds were selected from DrugBank, TSCA and DNP databases. The correct formulas were retrieved as top hit at 80–99% probability when assuming data acquisition with complete resolution of unique compounds and 5% absolute isotope ratio deviation and 3 ppm mass accuracy. Last, some exemplary compounds were analyzed by Fourier transform ion cyclotron resonance mass spectrometry and by gas chromatography-time of flight mass spectrometry. In each case, the correct formula was ranked as top hit when combining the seven rules with database queries. Conclusion The seven rules enable an

Probe conformational dynamics of proteins in aqueous solutions by terahertz spectroscopy

NASA Astrophysics Data System (ADS)

Vinh, Nguyen Q.

2016-10-01

Proteins solvated in their biologically milieu are expected to exhibit strong absorption in the terahertz frequencies, that contain information on their global and sub-global collective vibrational modes (conformational dynamics) and global dynamic correlations among solvent water and proteins. The dynamics play an important role in enzymatic activities of proteins, but obtaining an accurate and quantitative pictures of these activities, however, is challenging due to the strong absorption of water. In response, we have developed the world's highest precision, highest sensitivity terahertz-frequency domain spectrometer and a standard terahertz-time domain system to probe the collective dynamics of proteins in aqueous solutions. Operating over the frequency range from 5 GHz up to 3 THz, our spectrometers provide an unparalleled ability to probe directly such questions as the hydration level, the dynamics of water and hydrated proteins over the 100 fs to 1 ns timescale. Employing an effective medium approximation to describe the complex dielectric response of the solvated proteins in solution we find that proteins are surrounded by a loosely and tightly held layers of water molecules that behave as if they are an integral part of the protein. The number of water molecules in the protein hydration shells varies with proteins, which can tell us the average surface structure of proteins. These measurements shed light on the macromolecular motions of proteins in their biologically relevant environment.

Integral Equations and Scattering Solutions for a Square-Well Potential.

ERIC Educational Resources Information Center

Bagchi, B.; Seyler, R. G.

1979-01-01

Derives Green's functions and integral equations for scattering solutions subject to a variety of boundary conditions. Exact solutions are obtained for the case of a finite spherical square-well potential, and properties of these solutions are discussed. (Author/HM)

PolyPole-1: An accurate numerical algorithm for intra-granular fission gas release

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

Pizzocri, D.; Rabiti, C.; Luzzi, L.

2016-09-01

This paper describes the development of a new numerical algorithm (called PolyPole-1) to efficiently solve the equation for intra-granular fission gas release in nuclear fuel. The work was carried out in collaboration with Politecnico di Milano and Institute for Transuranium Elements. The PolyPole-1 algorithms is being implemented in INL's fuels code BISON code as part of BISON's fission gas release model. The transport of fission gas from within the fuel grains to the grain boundaries (intra-granular fission gas release) is a fundamental controlling mechanism of fission gas release and gaseous swelling in nuclear fuel. Hence, accurate numerical solution of themore » corresponding mathematical problem needs to be included in fission gas behaviour models used in fuel performance codes. Under the assumption of equilibrium between trapping and resolution, the process can be described mathematically by a single diffusion equation for the gas atom concentration in a grain. In this work, we propose a new numerical algorithm (PolyPole-1) to efficiently solve the fission gas diffusion equation in time-varying conditions. The PolyPole-1 algorithm is based on the analytic modal solution of the diffusion equation for constant conditions, with the addition of polynomial corrective terms that embody the information on the deviation from constant conditions. The new algorithm is verified by comparing the results to a finite difference solution over a large number of randomly generated operation histories. Furthermore, comparison to state-of-the-art algorithms used in fuel performance codes demonstrates that the accuracy of the PolyPole-1 solution is superior to other algorithms, with similar computational effort. Finally, the concept of PolyPole-1 may be extended to the solution of the general problem of intra-granular fission gas diffusion during non-equilibrium trapping and resolution, which will be the subject of future work.« less

An accurate automated technique for quasi-optics measurement of the microwave diagnostics for fusion plasma

NASA Astrophysics Data System (ADS)

Hu, Jianqiang; Liu, Ahdi; Zhou, Chu; Zhang, Xiaohui; Wang, Mingyuan; Zhang, Jin; Feng, Xi; Li, Hong; Xie, Jinlin; Liu, Wandong; Yu, Changxuan

2017-08-01

A new integrated technique for fast and accurate measurement of the quasi-optics, especially for the microwave/millimeter wave diagnostic systems of fusion plasma, has been developed. Using the LabVIEW-based comprehensive scanning system, we can realize not only automatic but also fast and accurate measurement, which will help to eliminate the effects of temperature drift and standing wave/multi-reflection. With the Matlab-based asymmetric two-dimensional Gaussian fitting method, all the desired parameters of the microwave beam can be obtained. This technique can be used in the design and testing of microwave diagnostic systems such as reflectometers and the electron cyclotron emission imaging diagnostic systems of the Experimental Advanced Superconducting Tokamak.

Convergent radial dispersion: A note on evaluation of the Laplace transform solution

USGS Publications Warehouse

Moench, Allen F.

1991-01-01

A numerical inversion algorithm for Laplace transforms that is capable of handling rapid changes in the computed function is applied to the Laplace transform solution to the problem of convergent radial dispersion in a homogeneous aquifer. Prior attempts by the author to invert this solution were unsuccessful for highly advective systems where the Peclet number was relatively large. The algorithm used in this note allows for rapid and accurate inversion of the solution for all Peclet numbers of practical interest, and beyond. Dimensionless breakthrough curves are illustrated for tracer input in the form of a step function, a Dirac impulse, or a rectangular input.

Finite-Difference Solution for Laminar or Turbulent Boundary Layer Flow over Axisymmetric Bodies with Ideal Gas, CF4, or Equilibrium Air Chemistry

NASA Technical Reports Server (NTRS)

Hamilton, H. Harris, II; Millman, Daniel R.; Greendyke, Robert B.

1992-01-01

A computer code was developed that uses an implicit finite-difference technique to solve nonsimilar, axisymmetric boundary layer equations for both laminar and turbulent flow. The code can treat ideal gases, air in chemical equilibrium, and carbon tetrafluoride (CF4), which is a useful gas for hypersonic blunt-body simulations. This is the only known boundary layer code that can treat CF4. Comparisons with experimental data have demonstrated that accurate solutions are obtained. The method should prove useful as an analysis tool for comparing calculations with wind tunnel experiments and for making calculations about flight vehicles where equilibrium air chemistry assumptions are valid.

Finite-difference solution for laminar or turbulent boundary layer flow over axisymmetric bodies with ideal gas, CF4, or equilibrium air chemistry

NASA Astrophysics Data System (ADS)

Hamilton, H. Harris, II; Millman, Daniel R.; Greendyke, Robert B.

1992-12-01

A computer code was developed that uses an implicit finite-difference technique to solve nonsimilar, axisymmetric boundary layer equations for both laminar and turbulent flow. The code can treat ideal gases, air in chemical equilibrium, and carbon tetrafluoride (CF4), which is a useful gas for hypersonic blunt-body simulations. This is the only known boundary layer code that can treat CF4. Comparisons with experimental data have demonstrated that accurate solutions are obtained. The method should prove useful as an analysis tool for comparing calculations with wind tunnel experiments and for making calculations about flight vehicles where equilibrium air chemistry assumptions are valid.

Influence of anionic substitution on the electrolyte electroreflectance study of band edge transitions in single crystal Cu2ZnSn(SxSe1-x)4 solid solutions

NASA Astrophysics Data System (ADS)

Levcenco, S.; Dumcenco, D.; Wang, Y. P.; Huang, Y. S.; Ho, C. H.; Arushanov, E.; Tezlevan, V.; Tiong, K. K.

2012-06-01

Single crystals of Cu2ZnSn(SxSe1-x)4 (CZTSSe) solid solutions were grown by chemical vapor transport technique using iodine trichloride as a transport agent. As confirmed by X-ray investigations, the as-grown CZTSSe solid solutions are single phase and crystallized in kesterite structure. The lattice parameters of CZTSSe were determined and the S contents of the obtained crystals were estimated by Vegard's law. The composition dependent band gaps of CZTSSe solid solutions were studied by electrolyte electroreflectance (EER) measurements at room temperature. From a detailed lineshape fit of the EER spectra, the band gaps of CZTSSe were determined accurately and were found to decrease almost linearly with the increase of Se content, which agreed well with the recent theoretical first-principle calculations by S. Chen, A. Walsh, J.H. Yang, X.G. Gong, L. Sun, P. X. Yang, J.H. Chu, S.H. Wei, Phys. Rev. B 83 (2011) 125201 (5pp).

Susceptibility patterns for amoxicillin/clavulanate tests mimicking the licensed formulations and pharmacokinetic relationships: do the MIC obtained with 2:1 ratio testing accurately reflect activity against beta-lactamase-producing strains of Haemophilus influenzae and Moraxella catarrhalis?

PubMed

Pottumarthy, Sudha; Sader, Helio S; Fritsche, Thomas R; Jones, Ronald N

2005-11-01

Amoxicillin/clavulanate has recently undergone formulation changes (XR and ES-600) that represent 14:1 and 16:1 ratios of amoxicillin/clavulanate. These ratios greatly differ from the 2:1 ratio used in initial formulations and in vitro susceptibility testing. The objective of this study was to determine if the reference method using a 2:1 ratio accurately reflects the susceptibility to the various clinically used amoxicillin/clavulanate formulations and their respective serum concentration ratios. A collection of 330 Haemophilus influenzae strains (300 beta-lactamase-positive and 30 beta-lactamase-negative) and 40 Moraxella catarrhalis strains (30 beta-lactamase-positive and 10 beta-lactamase-negative) were tested by the broth microdilution method against eight amoxicillin/clavulanate combinations (4:1, 5:1, 7:1, 9:1, 14:1, and 16:1 ratios; 0.5 and 2 microg/mL fixed clavulanate concentrations) and the minimum inhibitory concentration (MIC) results were compared with those obtained with the reference 2:1 ratio testing. For the beta-lactamase-negative strains of both genera, there was no demonstrable change in the MIC values obtained for all ratios analyzed (2:1 to 16:1). For the beta-lactamase-positive strains of H. influenzae and M. catarrhalis, at ratios >or=4:1 there was a shift in the central tendency of the MIC scatterplot compared with the results of testing 2:1 ratio. As a result, there was a 2-fold dilution increase in the MIC(50) and MIC(90) values, most evident for H. influenzae and BRO-1-producing M. catarrhalis strains. For beta-lactamase-positive strains of H. influenzae, the shift resulted in a change in the interpretive result for 3 isolates (1.0%) from susceptible using the reference method (2:1 ratio) to resistant (8/4 microg/mL; very major error) at the 16:1 ratio. In addition, the number of isolates with MIC values at or 1 dilution lower than the breakpoint (4/2 microg/mL) increased from 5% at 2:1 ratio to 32-33% for ratios 14:1 and 16:1. Our

Accurate Adaptive Level Set Method and Sharpening Technique for Three Dimensional Deforming Interfaces

NASA Technical Reports Server (NTRS)

Kim, Hyoungin; Liou, Meng-Sing

2011-01-01

In this paper, we demonstrate improved accuracy of the level set method for resolving deforming interfaces by proposing two key elements: (1) accurate level set solutions on adapted Cartesian grids by judiciously choosing interpolation polynomials in regions of different grid levels and (2) enhanced reinitialization by an interface sharpening procedure. The level set equation is solved using a fifth order WENO scheme or a second order central differencing scheme depending on availability of uniform stencils at each grid point. Grid adaptation criteria are determined so that the Hamiltonian functions at nodes adjacent to interfaces are always calculated by the fifth order WENO scheme. This selective usage between the fifth order WENO and second order central differencing schemes is confirmed to give more accurate results compared to those in literature for standard test problems. In order to further improve accuracy especially near thin filaments, we suggest an artificial sharpening method, which is in a similar form with the conventional re-initialization method but utilizes sign of curvature instead of sign of the level set function. Consequently, volume loss due to numerical dissipation on thin filaments is remarkably reduced for the test problems

A review of the liquid metal diffusion data obtained from the space shuttle endeavour mission STS-47 and the space shuttle columbia mission STS-52

NASA Astrophysics Data System (ADS)

Shirkhanzadeh, Morteza

Accurate data of liquid-phase solute diffusion coefficients are required to validate the condensed -matter physics theories. However, the required data accuracy to discriminate between com-peting theoretical models is 1 to 2 percent(1). Smith and Scott (2) have recently used the measured values of diffusion coefficients for Pb-Au in microgravity to validate the theoretical values of the diffusion coefficients derived from molecular dynamics simulations and several Enskog hard sphere models. The microgravity data used was obtained from the liquid diffusion experiments conducted on board the Space Shuttle Endeavour (mission STS-47) and the Space Shuttle Columbia (mission STS-52). Based on the analysis of the results, it was claimed that the measured values of diffusion coefficients were consistent with the theoretical results and that the data fit a linear relationship with a slope slightly greater than predicted by the molecular dynamics simulations. These conclusions, however, contradict the claims made in previous publications (3-5) where it was reported that the microgravity data obtained from the shuttle experiments fit the fluctuation theory (D proportional to T2). A thorough analysis of data will be presented to demonstrate that the widely-reported micro-gravity results obtained from shuttle experiments are not reliable and sufficiantly accurate to discriminate between competing theoretical models. References: 1. J.P. Garandet, G. Mathiak, V. Botton, P. Lehmann and A. Griesche, Int. J. Thermophysics, 25, 249 (2004). 2.P.J. Scott and R.W. Smith, J. Appl. Physics 104, 043706 (2008). 3. R.W. Smith, Microgravity Sci. Technol. XI (2) 78-84 (1998). 4.Smith et al, Ann. N.Y. Acad. Sci. 974:56-67 (2002) (retracted). 5.R.A. Herring et al, J. Jpn. Soc. Microgravity Appl., Vol.16, 234-244 (1999).

Salting-out effect in aqueous NaCl solutions: trends with size and polarity of solute molecules.

PubMed

Endo, Satoshi; Pfennigsdorff, Andrea; Goss, Kai-Uwe

2012-02-07

Salting-out in aqueous NaCl solutions is relevant for the environmental behavior of organic contaminants. In this study, Setschenow (or salting-out) coefficients (K(s) [M(-1)]) for 43 diverse neutral compounds in NaCl solutions were measured using a shared headspace passive dosing method and a negligible depletion solid phase microextraction technique. The results were used to calibrate and evaluate estimation models for K(s). The molar volume of the solute correlated only moderately with K(s) (R(2) = 0.49, SD = 0.052). The polyparameter linear free energy relationship (pp-LFER) model that uses five compound descriptors resulted in a more accurate fit to our data (R(2) = 0.83, SD = 0.031). The pp-LFER analysis revealed that Na(+) and Cl(-) in aqueous solutions increase the cavity formation energy cost and the polar interaction energies toward neutral organic solutes. Accordingly, the salting-out effect increases with the size and decreases with the polarity of the solute molecule. COSMO-RS, a quantum mechanics-based fully predictive model, generally overpredicted the experimental K(s), but the predicted values were moderately correlated with the experimental values (R(2) = 0.66, SD = 0.042). Literature data (n = 93) were predicted by the calibrated pp-LFER and COSMO-RS models with root mean squared errors of 0.047 and 0.050, respectively. This study offers prediction models to estimate K(s), allowing implementation of the salting-out effect in contaminant fate models, linkage of various partition coefficients (such as air-water, sediment-water, and extraction phase-water partition coefficients) measured for fresh water and seawater, and estimation of enhancement of extraction efficiency in analytical procedures.

Electrochemical Cell for Obtaining Oxygen from Carbon Dioxide Atmospheres

NASA Technical Reports Server (NTRS)

Hooker, Matthew; Rast, H. Edward; Rogers, Darren K.; Borja, Luis; Clark, Kevin; Fleming, Kimberly; Mcgurren, Michael; Oldaker, Tom; Sweet, Nanette

1989-01-01

To support human life on the Martian surface, an electrochemical device will be required to obtain oxygen from the carbon dioxide rich atmosphere. The electrolyte employed in such a device must be constructed from extremely thin, dense membranes to efficiently acquire the oxygen necessary to support life. A forming process used industrially in the production of multilayer capacitors and electronic substrates was adapted to form the thin membranes required. The process, known as the tape casting, involves the suspension consisting of solvents and binders. The suspension is passed under a blade, resulting in the production of ceramic membranes between 0.1 and 0.5 mm thick. Once fired, the stabilized zirconia membranes were assembled into the cell design by employing a zirconium phosphate solution as the sealing agent. The resulting ceramic-to-ceramic seals were found to be structurally sound and gas-tight. Furthermore, by using a zirconia-based solution to assemble the cell, the problem of a thermal expansion mismatch was alleviated. By adopting an industrial forming process to produce thin membranes, an electrochemical cell for obtaining oxygen from carbon dioxide was produced. The proposed cell design is unique in that it does not require a complicated manifold system for separating the various gases present in this process, nor does it require a series of complex electrical connections. Thus, the device can reliably obtain the vital oxygen supply from the toxic carbon dioxide atmosphere.

Capacitive Deionization of High-Salinity Solutions

DOE PAGES

Sharma, Ketki; Gabitto, Jorge; Mayes, Richard T.; ...

2014-12-22

Desalination of high salinity solutions has been studied using a novel experimental technique and a theoretical model. Neutron imaging has been employed to visualize lithium ions in mesoporous carbon materials, which are used as electrodes in capacitive deionization for water desalination. Experiments were conducted with a flow-through capacitive deionization cell designed for neutron imaging and with lithium chloride ( 6LiCl) as the electrolyte. Sequences of neutron images have been obtained at a relatively high concentration of lithium chloride ( 6LiCl) solution to provide information on the transport of ions within the electrodes. A new model that computes the individual ionicmore » concentration profiles inside mesoporous carbon electrodes has been used to simulate the capacitive deionization process. Modifications have also been introduced into the simulation model to calculate results at high electrolyte concentrations. Experimental data and simulation results provide insight into why capacitive deionization is not effective for desalination of high ionic-strength solutions. The combination of experimental information, obtained through neutron imaging, with the theoretical model will help in the design of capacitive deionization devices, which can improve the process for high ionic-strength solutions.« less

Accurate FRET Measurements within Single Diffusing Biomolecules Using Alternating-Laser Excitation

PubMed Central

Lee, Nam Ki; Kapanidis, Achillefs N.; Wang, You; Michalet, Xavier; Mukhopadhyay, Jayanta; Ebright, Richard H.; Weiss, Shimon

2005-01-01

Fluorescence resonance energy transfer (FRET) between a donor (D) and an acceptor (A) at the single-molecule level currently provides qualitative information about distance, and quantitative information about kinetics of distance changes. Here, we used the sorting ability of confocal microscopy equipped with alternating-laser excitation (ALEX) to measure accurate FRET efficiencies and distances from single molecules, using corrections that account for cross-talk terms that contaminate the FRET-induced signal, and for differences in the detection efficiency and quantum yield of the probes. ALEX yields accurate FRET independent of instrumental factors, such as excitation intensity or detector alignment. Using DNA fragments, we showed that ALEX-based distances agree well with predictions from a cylindrical model of DNA; ALEX-based distances fit better to theory than distances obtained at the ensemble level. Distance measurements within transcription complexes agreed well with ensemble-FRET measurements, and with structural models based on ensemble-FRET and x-ray crystallography. ALEX can benefit structural analysis of biomolecules, especially when such molecules are inaccessible to conventional structural methods due to heterogeneity or transient nature. PMID:15653725

A hybrid method for accurate star tracking using star sensor and gyros.

PubMed

Lu, Jiazhen; Yang, Lie; Zhang, Hao

2017-10-01

Star tracking is the primary operating mode of star sensors. To improve tracking accuracy and efficiency, a hybrid method using a star sensor and gyroscopes is proposed in this study. In this method, the dynamic conditions of an aircraft are determined first by the estimated angular acceleration. Under low dynamic conditions, the star sensor is used to measure the star vector and the vector difference method is adopted to estimate the current angular velocity. Under high dynamic conditions, the angular velocity is obtained by the calibrated gyros. The star position is predicted based on the estimated angular velocity and calibrated gyros using the star vector measurements. The results of the semi-physical experiment show that this hybrid method is accurate and feasible. In contrast with the star vector difference and gyro-assisted methods, the star position prediction result of the hybrid method is verified to be more accurate in two different cases under the given random noise of the star centroid.

A pairwise maximum entropy model accurately describes resting-state human brain networks

PubMed Central

Watanabe, Takamitsu; Hirose, Satoshi; Wada, Hiroyuki; Imai, Yoshio; Machida, Toru; Shirouzu, Ichiro; Konishi, Seiki; Miyashita, Yasushi; Masuda, Naoki

2013-01-01

The resting-state human brain networks underlie fundamental cognitive functions and consist of complex interactions among brain regions. However, the level of complexity of the resting-state networks has not been quantified, which has prevented comprehensive descriptions of the brain activity as an integrative system. Here, we address this issue by demonstrating that a pairwise maximum entropy model, which takes into account region-specific activity rates and pairwise interactions, can be robustly and accurately fitted to resting-state human brain activities obtained by functional magnetic resonance imaging. Furthermore, to validate the approximation of the resting-state networks by the pairwise maximum entropy model, we show that the functional interactions estimated by the pairwise maximum entropy model reflect anatomical connexions more accurately than the conventional functional connectivity method. These findings indicate that a relatively simple statistical model not only captures the structure of the resting-state networks but also provides a possible method to derive physiological information about various large-scale brain networks. PMID:23340410

Time-periodic solutions of the Benjamin-Ono equation

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

Ambrose , D.M.; Wilkening, Jon

2008-04-01

We present a spectrally accurate numerical method for finding non-trivial time-periodic solutions of non-linear partial differential equations. The method is based on minimizing a functional (of the initial condition and the period) that is positive unless the solution is periodic, in which case it is zero. We solve an adjoint PDE to compute the gradient of this functional with respect to the initial condition. We include additional terms in the functional to specify the free parameters, which, in the case of the Benjamin-Ono equation, are the mean, a spatial phase, a temporal phase and the real part of one ofmore » the Fourier modes at t = 0. We use our method to study global paths of non-trivial time-periodic solutions connecting stationary and traveling waves of the Benjamin-Ono equation. As a starting guess for each path, we compute periodic solutions of the linearized problem by solving an infinite dimensional eigenvalue problem in closed form. We then use our numerical method to continue these solutions beyond the realm of linear theory until another traveling wave is reached (or until the solution blows up). By experimentation with data fitting, we identify the analytical form of the solutions on the path connecting the one-hump stationary solution to the two-hump traveling wave. We then derive exact formulas for these solutions by explicitly solving the system of ODE's governing the evolution of solitons using the ansatz suggested by the numerical simulations.« less

Development of improved enzyme-based and lateral flow immunoassays for rapid and accurate serodiagnosis of canine brucellosis.

PubMed

Cortina, María E; Novak, Analía; Melli, Luciano J; Elena, Sebastián; Corbera, Natalia; Romero, Juan E; Nicola, Ana M; Ugalde, Juan E; Comerci, Diego J; Ciocchini, Andrés E

2017-09-01

Brucellosis is a widespread zoonotic disease caused by Brucella spp. Brucella canis is the etiological agent of canine brucellosis, a disease that can lead to sterility in bitches and dogs causing important economic losses in breeding kennels. Early and accurate diagnosis of canine brucellosis is central to control the disease and lower the risk of transmission to humans. Here, we develop and validate enzyme and lateral flow immunoassays for improved serodiagnosis of canine brucellosis using as antigen the B. canis rough lipopolysaccharide (rLPS). The method used to obtain the rLPS allowed us to produce more homogeneous batches of the antigen that facilitated the standardization of the assays. To validate the assays, 284 serum samples obtained from naturally infected dogs and healthy animals were analyzed. For the B. canis-iELISA and B. canis-LFIA the diagnostic sensitivity was of 98.6%, and the specificity 99.5% and 100%, respectively. We propose the implementation of the B. canis-LFIA as a screening test in combination with the highly accurate laboratory g-iELISA. The B. canis-LFIA is a rapid, accurate and easy to use test, characteristics that make it ideal for the serological surveillance of canine brucellosis in the field or veterinary laboratories. Finally, a blind study including 1040 serum samples obtained from urban dogs showed a prevalence higher than 5% highlighting the need of new diagnostic tools for a more effective control of the disease in dogs and therefore to reduce the risk of transmission of this zoonotic pathogen to humans. Copyright © 2017 Elsevier B.V. All rights reserved.

Theoretical Studies on Heavy Metal Sulfides in Solution

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

Tossell, John A.

2007-10-31

'Calculating the stabilities, Raman and UV spectra and acidities of As sulfides in aqueous solution', J. A. Tossell, M. D. Zimmermann and G. R. Helz. Some of the Raman spectra obtained by reacting aqueous As(OH)3 with aqueous bisulfide are shown, taken from Wood, et al. (2002). To interpret these spectra we have carried out an extensive series of calculations, detailed for the case of AsS(SH){sub 2}{sup -} in Table 1 below. By employing state of the art quantum chemical techniques to determine gas-phase harmonic and anharmonic frequencies and solution phase corrections we can accurately match features in the experimental spectrummore » shown in the top figure. The AsS(SH){sub 2}{sup -}...22 H{sub 2}O nanocluster employed is shown in the lower figure. For this species we have calculated the equilibrium structure and the harmonic vibrational spectrum at the CBSB7 B3LYP level. For the free solute species AsS(SH){sub 2}{sup -} we have carried out a whole series of calculations, evaluating harmonic and anharmonic vibrational frequencies at a number of different quantum mechanical levels. In the spectra below, Fig. 3 and Fig. 5 from Wood, et al. (2002), the features around 700-800 cm{sup -1} are attributed to As-O stretches and those around 350-450 cm{sup -1} to As-S stretches. In the nanocluster an isolated vibrational feature is observed at 425 cm{sup -1}, an As=S stretch, close to the value (415 cm{sup -1}) determined by Wood, et al. (2002). Analysis of the calculated frequencies for AsS(SH){sub 2}{sup -} within a polarizable continuum model yields a similar result. Taking the highest level harmonic results, obtained from a CCSD calculation, and adding anharmonic and PCM corrections at the B3LYP level (designated (3) + (5) - (1) in Table 1) gives a frequency for the intense high frequency As=S stretch within 15 cm{sup -1} of experiment. Although there is still interesting work to be done on the stabilities and the Raman and UV spectra of As sulfides, most of the

Determination of the cement content of hardened concrete by selective solution : final report.

DOT National Transportation Integrated Search

1972-01-01

The method of selective solution by methanolic maleic acid, developed by Tabikh et. al for the determination of cement content in hardened concrete, was evaluated. It was found to be relatively simple and inexpensive, and is accurate to within 1 pe...

Accurate sub-millimetre rest frequencies for HOCO+ and DOCO+ ions

NASA Astrophysics Data System (ADS)

Bizzocchi, L.; Lattanzi, V.; Laas, J.; Spezzano, S.; Giuliano, B. M.; Prudenzano, D.; Endres, C.; Sipilä, O.; Caselli, P.

2017-06-01

Context. HOCO+ is a polar molecule that represents a useful proxy for its parent molecule CO2, which is not directly observable in the cold interstellar medium. This cation has been detected towards several lines of sight, including massive star forming regions, protostars, and cold cores. Despite the obvious astrochemical relevance, protonated CO2 and its deuterated variant, DOCO+, still lack an accurate spectroscopic characterisation. Aims: The aim of this work is to extend the study of the ground-state pure rotational spectra of HOCO+ and DOCO+ well into the sub-millimetre region. Methods: Ground-state transitions have been recorded in the laboratory using a frequency-modulation absorption spectrometer equipped with a free-space glow-discharge cell. The ions were produced in a low-density, magnetically confined plasma generated in a suitable gas mixture. The ground-state spectra of HOCO+ and DOCO+ have been investigated in the 213-967 GHz frequency range; 94 new rotational transitions have been detected. Additionally, 46 line positions taken from the literature have been accurately remeasured. Results: The newly measured lines have significantly enlarged the available data sets for HOCO+ and DOCO+, thus enabling the determination of highly accurate rotational and centrifugal distortion parameters. Our analysis shows that all HOCO+ lines with Ka ≥ 3 are perturbed by a ro-vibrational interaction that couples the ground state with the v5 = 1 vibrationally excited state. This resonance has been explicitly treated in the analysis in order to obtain molecular constants with clear physical meaning. Conclusions: The improved sets of spectroscopic parameters provide enhanced lists of very accurate sub-millimetre rest frequencies of HOCO+ and DOCO+ for astrophysical applications. These new data challenge a recent tentative identification of DOCO+ towards a pre-stellar core. Supplementary tables are only available at the CDS via anonymous ftp to http

Soliton and quasi-periodic wave solutions for b-type Kadomtsev-Petviashvili equation

NASA Astrophysics Data System (ADS)

Singh, Manjit; Gupta, R. K.

2017-11-01

In this paper, truncated Laurent expansion is used to obtain the bilinear equation of a nonlinear evolution equation. As an application of Hirota's method, multisoliton solutions are constructed from the bilinear equation. Extending the application of Hirota's method and employing multidimensional Riemann theta function, one and two-periodic wave solutions are also obtained in a straightforward manner. The asymptotic behavior of one and two-periodic wave solutions under small amplitude limits is presented, and their relations with soliton solutions are also demonstrated.

Validity and Reliability of Scores Obtained on Multiple-Choice Questions: Why Functioning Distractors Matter

ERIC Educational Resources Information Center

Ali, Syed Haris; Carr, Patrick A.; Ruit, Kenneth G.

2016-01-01

Plausible distractors are important for accurate measurement of knowledge via multiple-choice questions (MCQs). This study demonstrates the impact of higher distractor functioning on validity and reliability of scores obtained on MCQs. Freeresponse (FR) and MCQ versions of a neurohistology practice exam were given to four cohorts of Year 1 medical…

A spectral tau algorithm based on Jacobi operational matrix for numerical solution of time fractional diffusion-wave equations

NASA Astrophysics Data System (ADS)

Bhrawy, A. H.; Doha, E. H.; Baleanu, D.; Ezz-Eldien, S. S.

2015-07-01

In this paper, an efficient and accurate spectral numerical method is presented for solving second-, fourth-order fractional diffusion-wave equations and fractional wave equations with damping. The proposed method is based on Jacobi tau spectral procedure together with the Jacobi operational matrix for fractional integrals, described in the Riemann-Liouville sense. The main characteristic behind this approach is to reduce such problems to those of solving systems of algebraic equations in the unknown expansion coefficients of the sought-for spectral approximations. The validity and effectiveness of the method are demonstrated by solving five numerical examples. Numerical examples are presented in the form of tables and graphs to make comparisons with the results obtained by other methods and with the exact solutions more easier.

Contribution of the GOCE gradiometer components to regional gravity solutions

NASA Astrophysics Data System (ADS)

Naeimi, Majid; Bouman, Johannes

2017-05-01

The contribution of the GOCE gravity gradients to regional gravity field solutions is investigated in this study. We employ radial basis functions to recover the gravity field on regional scales over Amazon and Himalayas as our test regions. In the first step, four individual solutions based on the more accurate gravity gradient components Txx, Tyy, Tzz and Txz are derived. The Tzz component gives better solution than the other single-component solutions despite the less accuracy of Tzz compared to Txx and Tyy. Furthermore, we determine five more solutions based on several selected combinations of the gravity gradient components including a combined solution using the four gradient components. The Tzz and Tyy components are shown to be the main contributors in all combined solutions whereas the Txz adds the least value to the regional gravity solutions. We also investigate the contribution of the regularization term. We show that the contribution of the regularization significantly decreases as more gravity gradients are included. For the solution using all gravity gradients, regularization term contributes to about 5 per cent of the total solution. Finally, we demonstrate that in our test areas, regional gravity modelling based on GOCE data provide more reliable gravity signal in medium wavelengths as compared to pre-GOCE global gravity field models such as the EGM2008.