Strong stabilization servo controller with optimization of performance criteria.

PubMed

Sarjaš, Andrej; Svečko, Rajko; Chowdhury, Amor

2011-07-01

Synthesis of a simple robust controller with a pole placement technique and a H(∞) metrics is the method used for control of a servo mechanism with BLDC and BDC electric motors. The method includes solving a polynomial equation on the basis of the chosen characteristic polynomial using the Manabe standard polynomial form and parametric solutions. Parametric solutions are introduced directly into the structure of the servo controller. On the basis of the chosen parametric solutions the robustness of a closed-loop system is assessed through uncertainty models and assessment of the norm ‖•‖(∞). The design procedure and the optimization are performed with a genetic algorithm differential evolution - DE. The DE optimization method determines a suboptimal solution throughout the optimization on the basis of a spectrally square polynomial and Šiljak's absolute stability test. The stability of the designed controller during the optimization is being checked with Lipatov's stability condition. Both utilized approaches: Šiljak's test and Lipatov's condition, check the robustness and stability characteristics on the basis of the polynomial's coefficients, and are very convenient for automated design of closed-loop control and for application in optimization algorithms such as DE. Copyright © 2011 ISA. Published by Elsevier Ltd. All rights reserved.

Harmony: EEG/MEG Linear Inverse Source Reconstruction in the Anatomical Basis of Spherical Harmonics

PubMed Central

Petrov, Yury

2012-01-01

EEG/MEG source localization based on a “distributed solution” is severely underdetermined, because the number of sources is much larger than the number of measurements. In particular, this makes the solution strongly affected by sensor noise. A new way to constrain the problem is presented. By using the anatomical basis of spherical harmonics (or spherical splines) instead of single dipoles the dimensionality of the inverse solution is greatly reduced without sacrificing the quality of the data fit. The smoothness of the resulting solution reduces the surface bias and scatter of the sources (incoherency) compared to the popular minimum-norm algorithms where single-dipole basis is used (MNE, depth-weighted MNE, dSPM, sLORETA, LORETA, IBF) and allows to efficiently reduce the effect of sensor noise. This approach, termed Harmony, performed well when applied to experimental data (two exemplars of early evoked potentials) and showed better localization precision and solution coherence than the other tested algorithms when applied to realistically simulated data. PMID:23071497

Paired Pulse Basis Functions for the Method of Moments EFIE Solution of Electromagnetic Problems Involving Arbitrarily-shaped, Three-dimensional Dielectric Scatterers

NASA Technical Reports Server (NTRS)

MacKenzie, Anne I.; Rao, Sadasiva M.; Baginski, Michael E.

2007-01-01

A pair of basis functions is presented for the surface integral, method of moment solution of scattering by arbitrarily-shaped, three-dimensional dielectric bodies. Equivalent surface currents are represented by orthogonal unit pulse vectors in conjunction with triangular patch modeling. The electric field integral equation is employed with closed geometries for dielectric bodies; the method may also be applied to conductors. Radar cross section results are shown for dielectric bodies having canonical spherical, cylindrical, and cubic shapes. Pulse basis function results are compared to results by other methods.

Scalable cloud without dedicated storage

NASA Astrophysics Data System (ADS)

Batkovich, D. V.; Kompaniets, M. V.; Zarochentsev, A. K.

2015-05-01

We present a prototype of a scalable computing cloud. It is intended to be deployed on the basis of a cluster without the separate dedicated storage. The dedicated storage is replaced by the distributed software storage. In addition, all cluster nodes are used both as computing nodes and as storage nodes. This solution increases utilization of the cluster resources as well as improves fault tolerance and performance of the distributed storage. Another advantage of this solution is high scalability with a relatively low initial and maintenance cost. The solution is built on the basis of the open source components like OpenStack, CEPH, etc.

On Traveling Waves in Lattices: The Case of Riccati Lattices

NASA Astrophysics Data System (ADS)

Dimitrova, Zlatinka

2012-09-01

The method of simplest equation is applied for analysis of a class of lattices described by differential-difference equations that admit traveling-wave solutions constructed on the basis of the solution of the Riccati equation. We denote such lattices as Riccati lattices. We search for Riccati lattices within two classes of lattices: generalized Lotka-Volterra lattices and generalized Holling lattices. We show that from the class of generalized Lotka-Volterra lattices only the Wadati lattice belongs to the class of Riccati lattices. Opposite to this many lattices from the Holling class are Riccati lattices. We construct exact traveling wave solutions on the basis of the solution of Riccati equation for three members of the class of generalized Holling lattices.

[Study on "multi-dimensional structure and process dynamics quality control system" of Danshen infusion solution based on component structure theory].

PubMed

Feng, Liang; Zhang, Ming-Hua; Gu, Jun-Fei; Wang, Gui-You; Zhao, Zi-Yu; Jia, Xiao-Bin

2013-11-01

As traditional Chinese medicine (TCM) preparation products feature complex compounds and multiple preparation processes, the implementation of quality control in line with the characteristics of TCM preparation products provides a firm guarantee for the clinical efficacy and safety of TCM preparation products. Danshen infusion solution is a preparation commonly used in clinic, but its quality control is restricted to indexes of finished products, which can not guarantee its inherent quality. Our study group has proposed "multi-dimensional structure and process dynamics quality control system" on the basis of "component structure theory", for the purpose of controlling the quality of Danshen infusion solution at multiple levels and in multiple links from the efficacy-related material basis, the safety-related material basis, the characteristics of dosage form to the preparation process. This article, we bring forth new ideas and models to the quality control of TCM preparation products.

An analytical solution of Richards' equation providing the physical basis of SCS curve number method and its proportionality relationship

NASA Astrophysics Data System (ADS)

Hooshyar, Milad; Wang, Dingbao

2016-08-01

The empirical proportionality relationship, which indicates that the ratio of cumulative surface runoff and infiltration to their corresponding potentials are equal, is the basis of the extensively used Soil Conservation Service Curve Number (SCS-CN) method. The objective of this paper is to provide the physical basis of the SCS-CN method and its proportionality hypothesis from the infiltration excess runoff generation perspective. To achieve this purpose, an analytical solution of Richards' equation is derived for ponded infiltration in shallow water table environment under the following boundary conditions: (1) the soil is saturated at the land surface; and (2) there is a no-flux boundary which moves downward. The solution is established based on the assumptions of negligible gravitational effect, constant soil water diffusivity, and hydrostatic soil moisture profile between the no-flux boundary and water table. Based on the derived analytical solution, the proportionality hypothesis is a reasonable approximation for rainfall partitioning at the early stage of ponded infiltration in areas with a shallow water table for coarse textured soils.

Spectral resolution of SU(3)-invariant solutions of the Yang-Baxter equation

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

Alishauskas, S.I.; Kulish, P.P.

1986-11-20

The spectral resolution of invariant R-matrices is computed on the basis of solution of the defining equation. Multiple representations in the Clebsch-Gordon series are considered by means of the classifying operator A: a linear combination of known operators of third and fourth degrees in the group generators. The matrix elements of A in a nonorthonormal basis are found. Explicit expressions are presented for the spectral resolutions for a number of representations.

Spectral resolution of SU(3)-invariant solutions of the Yang-Baxter equation

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

Alishavskas, S.I.; Kulish, P.P.

1986-11-01

The spectral resolution of invariant R-matrices is computed on the basis of solution of the defining equation. Multiple representations in the Clebsch-Gordon series are considered by means of the classifying operator A: a linear combination of known operators of third and fourth degrees in the group generators. The matrix elements of A in a nonorthonormal basis are found. Explicit expressions are presented for the spectral resolutions for a number of representations.

21 CFR 606.65 - Supplies and reagents.

Code of Federal Regulations, 2014 CFR

2014-04-01

... solutions shall be tested on a regularly scheduled basis by methods described in the Standard Operating Procedures Manual to determine their capacity to perform as required: Reagent or solution Frequency of...

21 CFR 606.65 - Supplies and reagents.

Code of Federal Regulations, 2012 CFR

2012-04-01

... solutions shall be tested on a regularly scheduled basis by methods described in the Standard Operating Procedures Manual to determine their capacity to perform as required: Reagent or solution Frequency of...

21 CFR 606.65 - Supplies and reagents.

Code of Federal Regulations, 2013 CFR

2013-04-01

... solutions shall be tested on a regularly scheduled basis by methods described in the Standard Operating Procedures Manual to determine their capacity to perform as required: Reagent or solution Frequency of...

21 CFR 606.65 - Supplies and reagents.

Code of Federal Regulations, 2011 CFR

2011-04-01

... solutions shall be tested on a regularly scheduled basis by methods described in the Standard Operating Procedures Manual to determine their capacity to perform as required: Reagent or solution Frequency of...

A radial basis function Galerkin method for inhomogeneous nonlocal diffusion

DOE PAGES

Lehoucq, Richard B.; Rowe, Stephen T.

2016-02-01

We introduce a discretization for a nonlocal diffusion problem using a localized basis of radial basis functions. The stiffness matrix entries are assembled by a special quadrature routine unique to the localized basis. Combining the quadrature method with the localized basis produces a well-conditioned, sparse, symmetric positive definite stiffness matrix. We demonstrate that both the continuum and discrete problems are well-posed and present numerical results for the convergence behavior of the radial basis function method. As a result, we explore approximating the solution to anisotropic differential equations by solving anisotropic nonlocal integral equations using the radial basis function method.

Price-Performance Ratio Analysis Of Enteral Vitamin K Formulations.

PubMed

Rose, Patrick; Cwikla, Gregory; Miller, Christopher; Probst, Luke; Seabury, Robert

2018-03-01

Vitamin K compounded oral solution costs significantly less on a per-milligram basis compared with tablet formulations. Current literature has shown that international normalized ratio (INR) lowering in the reversal of vitamin K antagonists (VKAs) occurs to a similar degree when using vitamin K oral solution compared with tablet formulations. To compare drug spending on vitamin K oral solution versus tablet using a price-performance ratio (PPR). A retrospective chart review was conducted at a tertiary care academic medical center to compare INR reversal of VKA-induced coagulopathy on a price basis for vitamin K oral solution versus tablet. The price of the oral solution accounted for supplies and labor. A PPR was calculated based upon the following formula: vitamin K formulation cost divided by the hourly percent change in INR following vitamin K administration. The PPR for vitamin K tablets was 27.0 compared with 5.8 for the oral solution ( P = 0.006). Utilization of vitamin K solution resulted in a significantly reduced cost per INR-lowering effect relative to commercially available tablets. Utilization of a compounded vitamin K solution represents an enticing means of cost-savings in the hospital setting.

Groebner Basis Methods for Stationary Solutions of a Low-Dimensional Model for a Shear Flow

NASA Astrophysics Data System (ADS)

Pausch, Marina; Grossmann, Florian; Eckhardt, Bruno; Romanovski, Valery G.

2014-10-01

We use Groebner basis methods to extract all stationary solutions for the nine-mode shear flow model described in Moehlis et al. (New J Phys 6:56, 2004). Using rational approximations to irrational wave numbers and algebraic manipulation techniques we reduce the problem of determining all stationary states to finding roots of a polynomial of order 30. The coefficients differ by 30 powers of 10, so that algorithms for extended precision are needed to extract the roots reliably. We find that there are eight stationary solutions consisting of two distinct states, each of which appears in four symmetry-related phases. We discuss extensions of these results for other flows.

Applying the method of fundamental solutions to harmonic problems with singular boundary conditions

NASA Astrophysics Data System (ADS)

Valtchev, Svilen S.; Alves, Carlos J. S.

2017-07-01

The method of fundamental solutions (MFS) is known to produce highly accurate numerical results for elliptic boundary value problems (BVP) with smooth boundary conditions, posed in analytic domains. However, due to the analyticity of the shape functions in its approximation basis, the MFS is usually disregarded when the boundary functions possess singularities. In this work we present a modification of the classical MFS which can be applied for the numerical solution of the Laplace BVP with Dirichlet boundary conditions exhibiting jump discontinuities. In particular, a set of harmonic functions with discontinuous boundary traces is added to the MFS basis. The accuracy of the proposed method is compared with the results form the classical MFS.

Analytical study of exact solutions of the nonlinear Korteweg-de Vries equation with space-time fractional derivatives

NASA Astrophysics Data System (ADS)

Liu, Jiangen; Zhang, Yufeng

2018-01-01

This paper gives an analytical study of dynamic behavior of the exact solutions of nonlinear Korteweg-de Vries equation with space-time local fractional derivatives. By using the improved (G‧ G )-expansion method, the explicit traveling wave solutions including periodic solutions, dark soliton solutions, soliton solutions and soliton-like solutions, are obtained for the first time. They can better help us further understand the physical phenomena and provide a strong basis. Meanwhile, some solutions are presented through 3D-graphs.

Dialysis Cannot be Dosed

PubMed Central

Meyer, Timothy W.; Sirich, Tammy L.; Hostetter, Thomas H.

2014-01-01

Adequate dialysis is difficult to define because we have not identified the toxic solutes that contribute most to uremic illness. Dialysis prescriptions therefore cannot be adjusted to control the levels of these solutes. The current solution to this problem is to define an adequate dose of dialysis on the basis of fraction of urea removed from the body. This has provided a practical guide to treatment as the dialysis population has grown over the past 25 years. Indeed, a lower limit to Kt/Vurea (or the related urea reduction ratio) is now established as a quality indicator by the Centers for Medicare and Medicaid for chronic hemodialysis patients in the United States. For the present, this urea-based standard provides a useful tool to avoid grossly inadequate dialysis. Dialysis dosing, however, based on measurement of a single, relatively nontoxic solute can provide only a very limited guide toward improved treatment. Prescriptions which have similar effects on the index solute can have widely different effects on other solutes. The dose concept discourages attempts to increase the removal of such solutes independent of the index solute. The dose concept further assumes that important solutes are produced at a constant rate relative to body size, and discourages attempts to augment dialysis treatment by reducing solute production. Identification of toxic solutes would provide a more rational basis for the prescription of dialysis and ultimately for improved treatment of patients with renal failure. PMID:21929590

A B-spline Galerkin method for the Dirac equation

NASA Astrophysics Data System (ADS)

Froese Fischer, Charlotte; Zatsarinny, Oleg

2009-06-01

The B-spline Galerkin method is first investigated for the simple eigenvalue problem, y=-λy, that can also be written as a pair of first-order equations y=λz, z=-λy. Expanding both y(r) and z(r) in the B basis results in many spurious solutions such as those observed for the Dirac equation. However, when y(r) is expanded in the B basis and z(r) in the dB/dr basis, solutions of the well-behaved second-order differential equation are obtained. From this analysis, we propose a stable method ( B,B) basis for the Dirac equation and evaluate its accuracy by comparing the computed and exact R-matrix for a wide range of nuclear charges Z and angular quantum numbers κ. When splines of the same order are used, many spurious solutions are found whereas none are found for splines of different order. Excellent agreement is obtained for the R-matrix and energies for bound states for low values of Z. For high Z, accuracy requires the use of a grid with many points near the nucleus. We demonstrate the accuracy of the bound-state wavefunctions by comparing integrals arising in hyperfine interaction matrix elements with exact analytic expressions. We also show that the Thomas-Reiche-Kuhn sum rule is not a good measure of the quality of the solutions obtained by the B-spline Galerkin method whereas the R-matrix is very sensitive to the appearance of pseudo-states.

Model Order Reduction for the fast solution of 3D Stokes problems and its application in geophysical inversion

NASA Astrophysics Data System (ADS)

Ortega Gelabert, Olga; Zlotnik, Sergio; Afonso, Juan Carlos; Díez, Pedro

2017-04-01

The determination of the present-day physical state of the thermal and compositional structure of the Earth's lithosphere and sub-lithospheric mantle is one of the main goals in modern lithospheric research. All this data is essential to build Earth's evolution models and to reproduce many geophysical observables (e.g. elevation, gravity anomalies, travel time data, heat flow, etc) together with understanding the relationship between them. Determining the lithospheric state involves the solution of high-resolution inverse problems and, consequently, the solution of many direct models is required. The main objective of this work is to contribute to the existing inversion techniques in terms of improving the estimation of the elevation (topography) by including a dynamic component arising from sub-lithospheric mantle flow. In order to do so, we implement an efficient Reduced Order Method (ROM) built upon classic Finite Elements. ROM allows to reduce significantly the computational cost of solving a family of problems, for example all the direct models that are required in the solution of the inverse problem. The strategy of the method consists in creating a (reduced) basis of solutions, so that when a new problem has to be solved, its solution is sought within the basis instead of attempting to solve the problem itself. In order to check the Reduced Basis approach, we implemented the method in a 3D domain reproducing a portion of Earth that covers up to 400 km depth. Within the domain the Stokes equation is solved with realistic viscosities and densities. The different realizations (the family of problems) is created by varying viscosities and densities in a similar way as it would happen in an inversion problem. The Reduced Basis method is shown to be an extremely efficiently solver for the Stokes equation in this context.

Selecting enhancing solutions for electrokinetic remediation of dredged sediments polluted with fuel.

PubMed

Rozas, F; Castellote, M

2015-03-15

In this paper a procedure for selecting the enhancing solutions in electrokinetic remediation experiments is proposed. For this purpose, dredged marine sediment was contaminated with fuel, and a total of 22 different experimental conditions were tested, analysing the influence of different enhancing solutions by using three commercial non-ionic surfactants, one bio-surfactant, one chelating agent, and one weak acid. Characterisation, microelectrophoretic and electrokinetic remediation trials were carried out. The results are explained on the basis of the interactions between the fuel, the enhancing electrolytes and the matrix. For one specific system, the electrophoretic zeta potential, (ζ), of the contaminated matrix in the solution was found to be related to the electroosmotic averaged ζ in the experiment and not to the efficiency in the extraction. This later was correlated to a parameter accounting for both contributions, the contaminant and the enhancing solution, calculated on the basis of differences in the electrophoretic ζ in different conditions which has allowed to propose a methodology for selection of enhancing solutions. Copyright © 2014 Elsevier Ltd. All rights reserved.

Scattering by a groove in an impedance plane

NASA Technical Reports Server (NTRS)

Bindiganavale, Sunil; Volakis, John L.

1993-01-01

An analysis of two-dimensional scattering from a narrow groove in an impedance plane is presented. The groove is represented by a impedance surface and the problem reduces to that of scattering from an impedance strip in an otherwise uniform impedance plane. On the basis of this model, appropriate integral equations are constructed using a form of the impedance plane Green's functions involving rapidly convergent integrals. The integral equations are solved by introducing a single basis representation of the equivalent current on the narrow impedance insert. Both transverse electric (TE) and transverse magnetic (TM) polarizations are treated. The resulting solution is validated by comparison with results from the standard boundary integral method (BIM) and a high frequency solution. It is found that the presented solution for narrow impedance inserts can be used in conjunction with the high frequency solution for the characterization of impedance inserts of any given width.

Analysis of Adaptive Mesh Refinement for IMEX Discontinuous Galerkin Solutions of the Compressible Euler Equations with Application to Atmospheric Simulations

DTIC Science & Technology

2013-01-01

ξi be the Legendre -Gauss-Lobatto (LGL) points defined as the roots of (1 − ξ2)P ′N (ξ) = 0, where PN (ξ) is the N th order Legendre polynomial . The...mesh refinement. By expanding the solution in a basis of high order polynomials in each element, one can dynamically adjust the order of these basis...on refining the mesh while keeping the polynomial order constant across the elements. If we choose to allow non-conforming elements, the challenge in

Implementation on a nonlinear concrete cracking algorithm in NASTRAN

NASA Technical Reports Server (NTRS)

Herting, D. N.; Herendeen, D. L.; Hoesly, R. L.; Chang, H.

1976-01-01

A computer code for the analysis of reinforced concrete structures was developed using NASTRAN as a basis. Nonlinear iteration procedures were developed for obtaining solutions with a wide variety of loading sequences. A direct access file system was used to save results at each load step to restart within the solution module for further analysis. A multi-nested looping capability was implemented to control the iterations and change the loads. The basis for the analysis is a set of mutli-layer plate elements which allow local definition of materials and cracking properties.

Comments on real tachyon vacuum solution without square roots

NASA Astrophysics Data System (ADS)

Arroyo, E. Aldo

2018-01-01

We analyze the consistency of a recently proposed real tachyon vacuum solution without square roots in open bosonic string field theory. We show that the equation of motion contracted with the solution itself is satisfied. Additionally, by expanding the solution in the basis of the curly ℒ0 and the traditional L 0 eigenstates, we evaluate numerically the vacuum energy and obtain a result in agreement with Sen's conjecture.

Numerical Solution of the Problem of the Expansion of the Universe in the Schwarzschild Metric

NASA Astrophysics Data System (ADS)

Vasenin, I. M.; Goiko, V. L.

2018-02-01

The statement and solution of the problem of the expansion of the Universe in nonstationary spherically-symmetric coordinates in the Schwarzschild metric are considered without pressure taken into account. The observational data of astronomers investigating the rates of recession of distant stars are explained on the basis of the obtained solutions.

The reduced basis method for the electric field integral equation

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

Fares, M., E-mail: fares@cerfacs.f; Hesthaven, J.S., E-mail: Jan_Hesthaven@Brown.ed; Maday, Y., E-mail: maday@ann.jussieu.f

We introduce the reduced basis method (RBM) as an efficient tool for parametrized scattering problems in computational electromagnetics for problems where field solutions are computed using a standard Boundary Element Method (BEM) for the parametrized electric field integral equation (EFIE). This combination enables an algorithmic cooperation which results in a two step procedure. The first step consists of a computationally intense assembling of the reduced basis, that needs to be effected only once. In the second step, we compute output functionals of the solution, such as the Radar Cross Section (RCS), independently of the dimension of the discretization space, formore » many different parameter values in a many-query context at very little cost. Parameters include the wavenumber, the angle of the incident plane wave and its polarization.« less

Fast online inverse scattering with Reduced Basis Method (RBM) for a 3D phase grating with specific line roughness

NASA Astrophysics Data System (ADS)

Kleemann, Bernd H.; Kurz, Julian; Hetzler, Jochen; Pomplun, Jan; Burger, Sven; Zschiedrich, Lin; Schmidt, Frank

2011-05-01

Finite element methods (FEM) for the rigorous electromagnetic solution of Maxwell's equations are known to be very accurate. They possess a high convergence rate for the determination of near field and far field quantities of scattering and diffraction processes of light with structures having feature sizes in the range of the light wavelength. We are using FEM software for 3D scatterometric diffraction calculations allowing the application of a brilliant and extremely fast solution method: the reduced basis method (RBM). The RBM constructs a reduced model of the scattering problem from precalculated snapshot solutions, guided self-adaptively by an error estimator. Using RBM, we achieve an efficiency accuracy of about 10-4 compared to the direct problem with only 35 precalculated snapshots being the reduced basis dimension. This speeds up the calculation of diffraction amplitudes by a factor of about 1000 compared to the conventional solution of Maxwell's equations by FEM. This allows us to reconstruct the three geometrical parameters of our phase grating from "measured" scattering data in a 3D parameter manifold online in a minute having the full FEM accuracy available. Additionally, also a sensitivity analysis or the choice of robust measuring strategies, for example, can be done online in a few minutes.

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.

Providing the physical basis of SCS curve number method and its proportionality relationship from Richards' equation

NASA Astrophysics Data System (ADS)

Hooshyar, M.; Wang, D.

2016-12-01

The empirical proportionality relationship, which indicates that the ratio of cumulative surface runoff and infiltration to their corresponding potentials are equal, is the basis of the extensively used Soil Conservation Service Curve Number (SCS-CN) method. The objective of this paper is to provide the physical basis of the SCS-CN method and its proportionality hypothesis from the infiltration excess runoff generation perspective. To achieve this purpose, an analytical solution of Richards' equation is derived for ponded infiltration in shallow water table environment under the following boundary conditions: 1) the soil is saturated at the land surface; and 2) there is a no-flux boundary which moves downward. The solution is established based on the assumptions of negligible gravitational effect, constant soil water diffusivity, and hydrostatic soil moisture profile between the no-flux boundary and water table. Based on the derived analytical solution, the proportionality hypothesis is a reasonable approximation for rainfall partitioning at the early stage of ponded infiltration in areas with a shallow water table for coarse textured soils.

Adsorption of Emerging Munitions Contaminants on Cellulose Surface: A Combined Theoretical and Experimental Investigation.

PubMed

Shukla, Manoj K; Poda, Aimee

2016-06-01

This manuscript reports results of an integrated theoretical and experimental investigation of adsorption of two emerging contaminants (DNAN and FOX-7) and legacy compound TNT on cellulose surface. Cellulose was modeled as trimeric form of the linear chain of 1 → 4 linked of β-D-glucopyranos in (4)C1 chair conformation. Geometries of modeled cellulose, munitions compounds and their complexes were optimized at the M06-2X functional level of Density Functional Theory using the 6-31G(d,p) basis set in gas phase and in water solution. The effect of water solution was modeled using the CPCM approach. Nature of potential energy surfaces was ascertained through harmonic vibrational frequency analysis. Interaction energies were corrected for basis set superposition error and the 6-311G(d,p) basis set was used. Molecular electrostatic potential mapping was performed to understand the reactivity of the investigated systems. It was predicted that adsorbates will be weakly adsorbed on the cellulose surface in water solution than in the gas phase.

The Effect of Basis Selection on Thermal-Acoustic Random Response Prediction Using Nonlinear Modal Simulation

NASA Technical Reports Server (NTRS)

Rizzi, Stephen A.; Przekop, Adam

2004-01-01

The goal of this investigation is to further develop nonlinear modal numerical simulation methods for prediction of geometrically nonlinear response due to combined thermal-acoustic loadings. As with any such method, the accuracy of the solution is dictated by the selection of the modal basis, through which the nonlinear modal stiffness is determined. In this study, a suite of available bases are considered including (i) bending modes only; (ii) coupled bending and companion modes; (iii) uncoupled bending and companion modes; and (iv) bending and membrane modes. Comparison of these solutions with numerical simulation in physical degrees-of-freedom indicates that inclusion of any membrane mode variants (ii - iv) in the basis affects the bending displacement and stress response predictions. The most significant effect is on the membrane displacement, where it is shown that only the type (iv) basis accurately predicts its behavior. Results are presented for beam and plate structures in the thermally pre-buckled regime.

Free Energy and Equilibrium: The Basis of Change in G Degrees = -RT In K for Reactions in Solution.

ERIC Educational Resources Information Center

Barrow, Gordon M.

1983-01-01

Discusses the derivation of a thermodynamic relation. The relation is derived, for reactants in solution, from a treatment of the free energy of the reducing system as a function of the degree of advancement of the solution. Includes microcomputer figures/diagrams produced by programs developed to simulate this study. (JN)

Introduction to the theory of infinite systems. Theory and practices

NASA Astrophysics Data System (ADS)

Fedorov, Foma M.

2017-11-01

A review of the author's work is given, which formed the basis for a new theory of general infinite systems. The Gaussian elimination and Cramer's rule have been extended to infinite systems. A special particular solution is obtained, it is called a strictly particular solution. Necessary and sufficient conditions for existence of the nontrivial solutions of homogeneous systems are given.

Effects of Metal Ions on Viscosity of Aqueous Sodium Carboxylmethylcellulose Solution and Development of Dropping Ball Method on Viscosity

ERIC Educational Resources Information Center

Set, Seng; Ford, David; Kita, Masakazu

2015-01-01

This research revealed that metal ions with different charges could significantly affect the viscosity of aqueous sodium carboxylmethylcellulose (CMC) solution. On the basis of an Ostwald viscometer, an improvised apparatus using a dropping ball for examining the viscosity of liquids/solutions has been developed. The results indicate that the…

Sparse dynamics for partial differential equations

PubMed Central

Schaeffer, Hayden; Caflisch, Russel; Hauck, Cory D.; Osher, Stanley

2013-01-01

We investigate the approximate dynamics of several differential equations when the solutions are restricted to a sparse subset of a given basis. The restriction is enforced at every time step by simply applying soft thresholding to the coefficients of the basis approximation. By reducing or compressing the information needed to represent the solution at every step, only the essential dynamics are represented. In many cases, there are natural bases derived from the differential equations, which promote sparsity. We find that our method successfully reduces the dynamics of convection equations, diffusion equations, weak shocks, and vorticity equations with high-frequency source terms. PMID:23533273

Sparse dynamics for partial differential equations.

PubMed

Schaeffer, Hayden; Caflisch, Russel; Hauck, Cory D; Osher, Stanley

2013-04-23

We investigate the approximate dynamics of several differential equations when the solutions are restricted to a sparse subset of a given basis. The restriction is enforced at every time step by simply applying soft thresholding to the coefficients of the basis approximation. By reducing or compressing the information needed to represent the solution at every step, only the essential dynamics are represented. In many cases, there are natural bases derived from the differential equations, which promote sparsity. We find that our method successfully reduces the dynamics of convection equations, diffusion equations, weak shocks, and vorticity equations with high-frequency source terms.

Formation of biodegradated polymers as components of future composite materials on the basis of shape memory alloy of medical appointment

NASA Astrophysics Data System (ADS)

Nasakina, E. O.; Baikin, A. S.; Sergiyenko, K. V.; Kaplan, M. A.; Konushkin, S. V.; Yakubov, A. D.; Izvin, A. V.; Sudarchikova, M. A.; Sevost’yanov, M. A.; Kolmakov, A. G.

2018-04-01

The processes of formation of polymer polylactide or polyglycylidactide films for the subsequent creation of a layered composite with a biodegradable layer on the basis of a nickel-free shape memory alloy TiNbTaZr are studied. The structure of the samples was determined using an SEM. The correspondence of morphology of surfaces of and the substrate itself is noted. High adhesion of the polymer to the future basis of the developed composite material is supposed. The formed films is homogeneous and amorphous throughout the polymer volume. By varying the volume of solutions, it is possible to obtain films of a given thickness for any type of polymer, its molecular weight, and the solution concentration of the polymer in chloroform. Poly (glycolide-lactide) should be more plastic than polylactide.

Solution of underdetermined systems of equations with gridded a priori constraints.

PubMed

Stiros, Stathis C; Saltogianni, Vasso

2014-01-01

The TOPINV, Topological Inversion algorithm (or TGS, Topological Grid Search) initially developed for the inversion of highly non-linear redundant systems of equations, can solve a wide range of underdetermined systems of non-linear equations. This approach is a generalization of a previous conclusion that this algorithm can be used for the solution of certain integer ambiguity problems in Geodesy. The overall approach is based on additional (a priori) information for the unknown variables. In the past, such information was used either to linearize equations around approximate solutions, or to expand systems of observation equations solved on the basis of generalized inverses. In the proposed algorithm, the a priori additional information is used in a third way, as topological constraints to the unknown n variables, leading to an R(n) grid containing an approximation of the real solution. The TOPINV algorithm does not focus on point-solutions, but exploits the structural and topological constraints in each system of underdetermined equations in order to identify an optimal closed space in the R(n) containing the real solution. The centre of gravity of the grid points defining this space corresponds to global, minimum-norm solutions. The rationale and validity of the overall approach are demonstrated on the basis of examples and case studies, including fault modelling, in comparison with SVD solutions and true (reference) values, in an accuracy-oriented approach.

Viscosity and Solvation

ERIC Educational Resources Information Center

Robertson, C. T.

1973-01-01

Discusses theories underlying the phenomena of solution viscosities, involving the Jones and Dole equation, B-coefficient determination, and flickering cluster model. Indicates that viscosity measurements provide a basis for the study of the structural effects of ions in aqueous solutions and are applicable in teaching high school chemistry. (CC)

Engineering Education as a Complex System

ERIC Educational Resources Information Center

Gattie, David K.; Kellam, Nadia N.; Schramski, John R.; Walther, Joachim

2011-01-01

This paper presents a theoretical basis for cultivating engineering education as a complex system that will prepare students to think critically and make decisions with regard to poorly understood, ill-structured issues. Integral to this theoretical basis is a solution space construct developed and presented as a benchmark for evaluating…

Creative Thinking: Processes, Strategies, and Knowledge

ERIC Educational Resources Information Center

Mumford, Michael D.; Medeiros, Kelsey E.; Partlow, Paul J.

2012-01-01

Creative achievements are the basis for progress in our world. Although creative achievement is influenced by many variables, the basis for creativity is held to lie in the generation of high-quality, original, and elegant solutions to complex, novel, ill-defined problems. In the present effort, we examine the cognitive capacities that make…

About the Influence of Population Growth, Unemployment on the Crime Situation in the Cities of Astana and Almaty

ERIC Educational Resources Information Center

Karipova, Ainagul; Voznyak, Oxana; Babajanyan, Yester; Serikbayev, Abzal; Kozhantayeva, Zhauhar

2016-01-01

The objective of the study is to draw an analogy with the criminological aspects of unemployed migrants' delinquency in Astana and Almaty, based on the example of the criminal US cities, to develop a solution on the basis of the information received and solutions to emerging conflicts. The article presents solutions in order to improve the…

Linking water age and solute dynamics in streamflow at the Hubbard Brook Experimental Forest, NH, USA

Treesearch

Paolo Benettin; Scott W. Bailey; John L. Campbell; Mark B. Green; Andrea Rinaldo; Gene E. Likens; Kevin J. McGuire; Gianluca Botter

2015-01-01

We combine experimental and modeling results from a headwater catchment at the Hubbard Brook Experimental Forest (HBEF), New Hampshire, USA, to explore the link between stream solute dynamics and water age. A theoretical framework based on water age dynamics, which represents a general basis for characterizing solute transport at the catchment scale, is here applied to...

Teaching Thermodynamics of Ideal Solutions: An Entropy-Based Approach to Help Students Better Understand and Appreciate the Subtleties of Solution Models

ERIC Educational Resources Information Center

Tomba, J. Pablo

2015-01-01

The thermodynamic formalism of ideal solutions is developed in most of the textbooks postulating a form for the chemical potential of a generic component, which is adapted from the thermodynamics of ideal gas mixtures. From this basis, the rest of useful thermodynamic properties can be derived straightforwardly without further hypothesis. Although…

On one solution of Volterra integral equations of second kind

NASA Astrophysics Data System (ADS)

Myrhorod, V.; Hvozdeva, I.

2016-10-01

A solution of Volterra integral equations of the second kind with separable and difference kernels based on solutions of corresponding equations linking the kernel and resolvent is suggested. On the basis of a discrete functions class, the equations linking the kernel and resolvent are obtained and the methods of their analytical solutions are proposed. A mathematical model of the gas-turbine engine state modification processes in the form of Volterra integral equation of the second kind with separable kernel is offered.

Radiolysis of ethanol and ethanol-water solutions: A tool for studying bioradical reactions

NASA Astrophysics Data System (ADS)

Jore, D.; Champion, B.; Kaouadji, N.; Jay-Gerin, J.-P.; Ferradini, C.

Radiolysis of pure ethanol and ethanol-water solutions is examined in view of its relevance to the study of biological radical mechanisms. On the basis of earlier studies, a consistent reaction scheme is adopted. New data on radical yields are obtained from the radiolysis of dilute solutions of vitamins E and C in these solvents. It is shown that the radiolysis of ethanolic solutions provide an efficient tool to study radical reactions of water-insoluble biomolecules.

Novel two-way artificial boundary condition for 2D vertical water wave propagation modelled with Radial-Basis-Function Collocation Method

NASA Astrophysics Data System (ADS)

Mueller, A.

2018-04-01

A new transparent artificial boundary condition for the two-dimensional (vertical) (2DV) free surface water wave propagation modelled using the meshless Radial-Basis-Function Collocation Method (RBFCM) as boundary-only solution is derived. The two-way artificial boundary condition (2wABC) works as pure incidence, pure radiation and as combined incidence/radiation BC. In this work the 2wABC is applied to harmonic linear water waves; its performance is tested against the analytical solution for wave propagation over horizontal sea bottom, standing and partially standing wave as well as wave interference of waves with different periods.

INTERNATIONAL CONFERENCE ON SEMICONDUCTOR INJECTION LASERS SELCO-87: Simple formula for the thermal conductivity of a quaternary solid solution

NASA Astrophysics Data System (ADS)

Nakwaski, W.

1988-11-01

An analysis is made of the thermal conductivity of quaternary solid solutions (alloys) allowing for their disordered structure on the basis of a phenomenological analysis proposed by Abeles. This method is applied to a quaternary solid solution In1 - xGaxAsyP1 - y. A simple analytic expression is derived for the thermal conductivity of this material.

The Equivalence of Three Statistical Packages for Performing Hierarchical Cluster Analysis

ERIC Educational Resources Information Center

Blashfield, Roger

1977-01-01

Three different software programs which contain hierarchical agglomerative cluster analysis procedures were shown to generate different solutions on the same data set using apparently the same options. The basis for the differences in the solutions was the formulae used to calculate Euclidean distance. (Author/JKS)

SGML-Based Markup for Literary Texts: Two Problems and Some Solutions.

ERIC Educational Resources Information Center

Barnard, David; And Others

1988-01-01

Identifies the Standard Generalized Markup Language (SGML) as the best basis for a markup standard for encoding literary texts. Outlines solutions to problems using SGML and discusses the problem of maintaining multiple views of a document. Examines several ways of reducing the burden of markups. (GEA)

Efflux Of Nitrate From Hydroponically Grown Wheat

NASA Technical Reports Server (NTRS)

Huffaker, R. C.; Aslam, M.; Ward, M. R.

1992-01-01

Report describes experiments to measure influx, and efflux of nitrate from hydroponically grown wheat seedlings. Ratio between efflux and influx greater in darkness than in light; increased with concentration of nitrate in nutrient solution. On basis of experiments, authors suggest nutrient solution optimized at lowest possible concentration of nitrate.

Influence of Design Training and Spatial Solution Strategies on Spatial Ability Performance

ERIC Educational Resources Information Center

Lin, Hanyu

2016-01-01

Numerous studies have reported that spatial ability improves through training. This study investigated the following: (1) whether design training enhances spatial ability and (2) whether differing solution strategies are applied or generated following design training. On the basis of these two research objectives, this study divided the…

Saturated-unsaturated flow to a well with storage in a compressible unconfined aquifer

NASA Astrophysics Data System (ADS)

Mishra, Phoolendra Kumar; Neuman, Shlomo P.

2011-05-01

Mishra and Neuman (2010) developed an analytical solution for flow to a partially penetrating well of zero radius in a compressible unconfined aquifer that allows inferring its saturated and unsaturated hydraulic properties from responses recorded in the saturated and/or unsaturated zones. Their solution accounts for horizontal as well as vertical flows in each zone. It represents unsaturated zone constitutive properties in a manner that is at once mathematically tractable and sufficiently flexible to provide much improved fits to standard constitutive models. In this paper we extend the solution of [2010] to the case of a finite diameter pumping well with storage; investigate the effects of storage in the pumping well and delayed piezometer response on drawdowns in the saturated and unsaturated zones as functions of position and time; validate our solution against numerical simulations of drawdown in a synthetic aquifer having unsaturated properties described by the [1980]- [1976] model; use our solution to analyze 11 transducer-measured drawdown records from a seven-day pumping test conducted by University of Waterloo researchers at the Canadian Forces Base Borden in Ontario, Canada; validate our parameter estimates against manually-measured drawdown records in 14 other piezometers at Borden; and compare (a) our estimates of aquifer parameters with those obtained on the basis of all these records by [2008], (b) on the basis of 11 transducer-measured drawdown records by [2007], (c) our estimates of van Genuchten-Mualem parameters with those obtained on the basis of laboratory drainage data from the site by [1992], and (d) our corresponding prediction of how effective saturation varies with elevation above the initial water table under static conditions with a profile based on water contents measured in a neutron access tube at a radial distance of about 5 m from the center of the pumping well. We also use our solution to analyze 11 transducer-measured drawdown records from a 7 day pumping test conducted by University of Waterloo researchers at the Canadian Forces Base Borden in Ontario, Canada. We validate our parameter estimates against manually measured drawdown records in 14 other piezometers at Borden. We compare our estimates of aquifer parameters with those obtained on the basis of all these records by Moench (2008) and on the basis of 11 transducer-measured drawdown records by Endres et al. (2007), and we compare our estimates of van Genuchten-Mualem parameters with those obtained on the basis of laboratory drainage data from the site by Akindunni and Gillham (1992); finally, we compare our corresponding prediction of how effective saturation varies with elevation above the initial water table under static conditions with a profile based on water contents measured in a neutron access tube at a radial distance of about 5 m from the center of the pumping well.

Atmospheric guidance law for planar skip trajectories

NASA Technical Reports Server (NTRS)

Mease, K. D.; Mccreary, F. A.

1985-01-01

The applicability of an approximate, closed-form, analytical solution to the equations of motion, as a basis for a deterministic guidance law for controlling the in-plane motion during a skip trajectory, is investigated. The derivation of the solution by the method of matched asymptotic expansions is discussed. Specific issues that arise in the application of the solution to skip trajectories are addressed. Based on the solution, an explicit formula for the approximate energy loss due to an atmospheric pass is derived. A guidance strategy is proposed that illustrates the use of the approximate solution. A numerical example shows encouraging performance.

Zernike-like systems in polygons and polygonal facets.

PubMed

Ferreira, Chelo; López, José L; Navarro, Rafael; Sinusía, Ester Pérez

2015-07-20

Zernike polynomials are commonly used to represent the wavefront phase on circular optical apertures, since they form a complete and orthonormal basis on the unit disk. In [Opt. Lett.32, 74 (2007)10.1364/OL.32.000074OPLEDP0146-9592] we introduced a new Zernike basis for elliptic and annular optical apertures based on an appropriate diffeomorphism between the unit disk and the ellipse and the annulus. Here, we present a generalization of this Zernike basis for a variety of important optical apertures, paying special attention to polygons and the polygonal facets present in segmented mirror telescopes. On the contrary to ad hoc solutions, most of them based on the Gram-Smith orthonormalization method, here we consider a piecewise diffeomorphism that transforms the unit disk into the polygon under consideration. We use this mapping to define a Zernike-like orthonormal system over the polygon. We also consider ensembles of polygonal facets that are essential in the design of segmented mirror telescopes. This generalization, based on in-plane warping of the basis functions, provides a unique solution, and what is more important, it guarantees a reasonable level of invariance of the mathematical properties and the physical meaning of the initial basis functions. Both the general form and the explicit expressions for a typical example of telescope optical aperture are provided.

Understanding the Double Quantum Muonium RF Resonance

NASA Astrophysics Data System (ADS)

Kreitzman, S. R.; Cottrell, S. P.; Fleming, D. G.; Sun-Mack, S.

A physically intuitive analytical solution to the Mu + RF Hamiltonian and lineshape is developed. The method is based on reformulating the problem in a basis set that explicitly accounts for the 1q RF transitions and identifying an isolated upper 1q quasi-eigenstate within that basis. Subsequently the double quantum resonance explicitly manifests itself via the non-zero interaction term between the pair of lower ortho-normalized 1q basis states, which in this field region are substantially the | \\uparrow \\uparrow > and | \\downarrow \\downarrow > Mu states.

Groebner Basis Solutions to Satellite Trajectory Control by Pole Placement

NASA Astrophysics Data System (ADS)

Kukelova, Z.; Krsek, P.; Smutny, V.; Pajdla, T.

2013-09-01

Satellites play an important role, e.g., in telecommunication, navigation and weather monitoring. Controlling their trajectories is an important problem. In [1], an approach to the pole placement for the synthesis of a linear controller has been presented. It leads to solving five polynomial equations in nine unknown elements of the state space matrices of a compensator. This is an underconstrained system and therefore four of the unknown elements need to be considered as free parameters and set to some prior values to obtain a system of five equations in five unknowns. In [1], this system was solved for one chosen set of free parameters with the help of Dixon resultants. In this work, we study and present Groebner basis solutions to this problem of computation of a dynamic compensator for the satellite for different combinations of input free parameters. We show that the Groebner basis method for solving systems of polynomial equations leads to very simple solutions for all combinations of free parameters. These solutions require to perform only the Gauss-Jordan elimination of a small matrix and computation of roots of a single variable polynomial. The maximum degree of this polynomial is not greater than six in general but for most combinations of the input free parameters its degree is even lower. [1] B. Palancz. Application of Dixon resultant to satellite trajectory control by pole placement. Journal of Symbolic Computation, Volume 50, March 2013, Pages 79-99, Elsevier.

Optimization of complex slater-type functions with analytic derivative methods for describing photoionization differential cross sections.

PubMed

Matsuzaki, Rei; Yabushita, Satoshi

2017-05-05

The complex basis function (CBF) method applied to various atomic and molecular photoionization problems can be interpreted as an L2 method to solve the driven-type (inhomogeneous) Schrödinger equation, whose driven term being dipole operator times the initial state wave function. However, efficient basis functions for representing the solution have not fully been studied. Moreover, the relation between their solution and that of the ordinary Schrödinger equation has been unclear. For these reasons, most previous applications have been limited to total cross sections. To examine the applicability of the CBF method to differential cross sections and asymmetry parameters, we show that the complex valued solution to the driven-type Schrödinger equation can be variationally obtained by optimizing the complex trial functions for the frequency dependent polarizability. In the test calculations made for the hydrogen photoionization problem with five or six complex Slater-type orbitals (cSTOs), their complex valued expansion coefficients and the orbital exponents have been optimized with the analytic derivative method. Both the real and imaginary parts of the solution have been obtained accurately in a wide region covering typical molecular regions. Their phase shifts and asymmetry parameters are successfully obtained by extrapolating the CBF solution from the inner matching region to the asymptotic region using WKB method. The distribution of the optimized orbital exponents in the complex plane is explained based on the close connection between the CBF method and the driven-type equation method. The obtained information is essential to constructing the appropriate basis sets in future molecular applications. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

The remarkable agreement between the oscillation and wandering characteristics of solutions of differential systems

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

Sergeev, Igor N

Lyapunov-type oscillation and wandering indicators are defined for solutions of systems of differential equations; these are the average frequency of zeros for the projection of a solution onto some line and the average angular velocity of rotation of a solution about the origin in some basis, respectively. An integral equality relating these indicators is obtained. The indicators introduced are shown to coincide if, prior to averaging, the oscillation indicators are minimized over all possible lines, and the wandering indicators over all possible bases. Bibliography: 17 titles.

SAXS-WAXS studies of the low-resolution structure in solution of xylose/glucose isomerase from Streptomyces rubiginosus

NASA Astrophysics Data System (ADS)

Kozak, Maciej; Taube, Michał

2009-10-01

The structure and conformation of molecule of xylose/glucose isomerase from Streptomyces rubiginosus in solution (at pH 6 and 7.6; with and without the substrate) has been studied by small- and wide-angle scattering of synchrotron radiation (SAXS-WAXS). On the basis of the SAXS-WAXS data, the low-resolution structure in solution has been reconstructed using ab inito methods. A comparison of the models of glucose isomerase shows only small differences between the model in solution and the crystal structure.

Ab initio molecular dynamics simulation of LiBr association in water

NASA Astrophysics Data System (ADS)

Izvekov, Sergei; Philpott, Michael R.

2000-12-01

A computationally economical scheme which unifies the density functional description of an ionic solute and the classical description of a solvent was developed. The density functional part of the scheme comprises Car-Parrinello and related formalisms. The substantial saving in the computer time is achieved by performing the ab initio molecular dynamics of the solute electronic structure in a relatively small basis set constructed from lowest energy Kohn-Sham orbitals calculated for a single anion in vacuum, instead of using plane wave basis. The methodology permits simulation of an ionic solution for longer time scales while keeping accuracy in the prediction of the solute electronic structure. As an example the association of the Li+-Br- ion-pair system in water is studied. The results of the combined molecular dynamics simulation are compared with that obtained from the classical simulation with ion-ion interaction described by the pair potential of Born-Huggins-Mayer type. The comparison reveals an important role played by the polarization of the Br- ion in the dynamics of ion pair association.

Biochemical basis of osmotic potential for several hardwood species

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

Shirshac, T.L.; Gebre, G.M.; Tschaplinski, T.J.

1995-06-01

Metabolite concentrations in leaves of several tree species in an upland oak forest were characterized to determine the biochemical basis of species differences in osmotic potential at saturation. Hydrologic treatments at the site included ambient, wet (+33% throughfall precipitation), and dry (-33% throughfall precipitation). All samples collected from the ambient plot in May have been analyzed for free primary amino acids, inorganic ions, soluble carbohydrates, phenolic compounds, and organic acids. In all species, free primary amino acids accounted for less than 1% of the total solute pool. Dogwood had the lowest total solute concentration (687 {mu}mol/g dw), corresponding to themore » highest osmotic potential at saturation (-1.05 MPa). Understory red maple, sugar maple, scarlet oak, white oak, and overstory red maple had increasing total solute concentrations, with chestnut oak having the highest solute concentration (1126 {mu}mol/g dw) and the lowest osmotic potential (-1.76 MPa). Osmotic adjustment to water stress was evident in chestnut oak in the dry treatment throughout the growing season--up to a 0.21 MPa difference in the dry plot relative to the ambient plot in September. The data on carbohydrate concentrations, however, only partially account for the adjustments. Given that inorganic ions constituted almost 50% of the total solute pool in chestnut oak in May, any large solute adjustment would likely result from changes in inorganic ions.« less

Theory of the formation of the electric double layer at the ion exchange membrane-solution interface.

PubMed

Moya, A A

2015-02-21

This work aims to extend the study of the formation of the electric double layer at the interface defined by a solution and an ion-exchange membrane on the basis of the Nernst-Planck and Poisson equations, including different values of the counter-ion diffusion coefficient and the dielectric constant in the solution and membrane phases. The network simulation method is used to obtain the time evolution of the electric potential, the displacement electric vector, the electric charge density and the ionic concentrations at the interface between a binary electrolyte solution and a cation-exchange membrane with total co-ion exclusion. The numerical results for the temporal evolution of the interfacial electric potential and the surface electric charge are compared with analytical solutions derived in the limit of the shortest times by considering the Poisson equation for a simple cationic diffusion process. The steady-state results are justified from the Gouy-Chapman theory for the diffuse double layer in the limits of similar and high bathing ionic concentrations with respect to the fixed-charge concentration inside the membrane. Interesting new physical insights arise from the interpretation of the process of the formation of the electric double layer at the ion exchange membrane-solution interface on the basis of a membrane model with total co-ion exclusion.

Stress Corrosion Cracking of an Austenitic Stainless Steel in Nitrite-Containing Chloride Solutions

PubMed Central

Singh Raman, R. K.; Siew, Wai Hoong

2014-01-01

This article describes the susceptibility of 316L stainless steel to stress corrosion cracking (SCC) in a nitrite-containing chloride solution. Slow strain rate testing (SSRT) in 30 wt. % MgCl2 solution established SCC susceptibility, as evidenced by post-SSRT fractography. Addition of nitrite to the chloride solution, which is reported to have inhibitive influence on corrosion of stainless steels, was found to increase SCC susceptibility. The susceptibility was also found to increase with nitrite concentration. This behaviour is explained on the basis of the passivation and pitting characteristics of 316L steel in chloride solution. PMID:28788276

Accurate D-bar Reconstructions of Conductivity Images Based on a Method of Moment with Sinc Basis.

PubMed

Abbasi, Mahdi

2014-01-01

Planar D-bar integral equation is one of the inverse scattering solution methods for complex problems including inverse conductivity considered in applications such as Electrical impedance tomography (EIT). Recently two different methodologies are considered for the numerical solution of D-bar integrals equation, namely product integrals and multigrid. The first one involves high computational burden and the other one suffers from low convergence rate (CR). In this paper, a novel high speed moment method based using the sinc basis is introduced to solve the two-dimensional D-bar integral equation. In this method, all functions within D-bar integral equation are first expanded using the sinc basis functions. Then, the orthogonal properties of their products dissolve the integral operator of the D-bar equation and results a discrete convolution equation. That is, the new moment method leads to the equation solution without direct computation of the D-bar integral. The resulted discrete convolution equation maybe adapted to a suitable structure to be solved using fast Fourier transform. This allows us to reduce the order of computational complexity to as low as O (N (2)log N). Simulation results on solving D-bar equations arising in EIT problem show that the proposed method is accurate with an ultra-linear CR.

Jacobian projection reduced-order models for dynamic systems with contact nonlinearities

NASA Astrophysics Data System (ADS)

Gastaldi, Chiara; Zucca, Stefano; Epureanu, Bogdan I.

2018-02-01

In structural dynamics, the prediction of the response of systems with localized nonlinearities, such as friction dampers, is of particular interest. This task becomes especially cumbersome when high-resolution finite element models are used. While state-of-the-art techniques such as Craig-Bampton component mode synthesis are employed to generate reduced order models, the interface (nonlinear) degrees of freedom must still be solved in-full. For this reason, a new generation of specialized techniques capable of reducing linear and nonlinear degrees of freedom alike is emerging. This paper proposes a new technique that exploits spatial correlations in the dynamics to compute a reduction basis. The basis is composed of a set of vectors obtained using the Jacobian of partial derivatives of the contact forces with respect to nodal displacements. These basis vectors correspond to specifically chosen boundary conditions at the contacts over one cycle of vibration. The technique is shown to be effective in the reduction of several models studied using multiple harmonics with a coupled static solution. In addition, this paper addresses another challenge common to all reduction techniques: it presents and validates a novel a posteriori error estimate capable of evaluating the quality of the reduced-order solution without involving a comparison with the full-order solution.

Solvation effects on chemical shifts by embedded cluster integral equation theory.

PubMed

Frach, Roland; Kast, Stefan M

2014-12-11

The accurate computational prediction of nuclear magnetic resonance (NMR) parameters like chemical shifts represents a challenge if the species studied is immersed in strongly polarizing environments such as water. Common approaches to treating a solvent in the form of, e.g., the polarizable continuum model (PCM) ignore strong directional interactions such as H-bonds to the solvent which can have substantial impact on magnetic shieldings. We here present a computational methodology that accounts for atomic-level solvent effects on NMR parameters by extending the embedded cluster reference interaction site model (EC-RISM) integral equation theory to the prediction of chemical shifts of N-methylacetamide (NMA) in aqueous solution. We examine the influence of various so-called closure approximations of the underlying three-dimensional RISM theory as well as the impact of basis set size and different treatment of electrostatic solute-solvent interactions. We find considerable and systematic improvement over reference PCM and gas phase calculations. A smaller basis set in combination with a simple point charge model already yields good performance which can be further improved by employing exact electrostatic quantum-mechanical solute-solvent interaction energies. A larger basis set benefits more significantly from exact over point charge electrostatics, which can be related to differences of the solvent's charge distribution.

On the equivalence of dynamically orthogonal and bi-orthogonal methods: Theory and numerical simulations

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

Choi, Minseok; Sapsis, Themistoklis P.; Karniadakis, George Em, E-mail: george_karniadakis@brown.edu

2014-08-01

The Karhunen–Lòeve (KL) decomposition provides a low-dimensional representation for random fields as it is optimal in the mean square sense. Although for many stochastic systems of practical interest, described by stochastic partial differential equations (SPDEs), solutions possess this low-dimensional character, they also have a strongly time-dependent form and to this end a fixed-in-time basis may not describe the solution in an efficient way. Motivated by this limitation of standard KL expansion, Sapsis and Lermusiaux (2009) [26] developed the dynamically orthogonal (DO) field equations which allow for the simultaneous evolution of both the spatial basis where uncertainty ‘lives’ but also themore » stochastic characteristics of uncertainty. Recently, Cheng et al. (2013) [28] introduced an alternative approach, the bi-orthogonal (BO) method, which performs the exact same tasks, i.e. it evolves the spatial basis and the stochastic characteristics of uncertainty. In the current work we examine the relation of the two approaches and we prove theoretically and illustrate numerically their equivalence, in the sense that one method is an exact reformulation of the other. We show this by deriving a linear and invertible transformation matrix described by a matrix differential equation that connects the BO and the DO solutions. We also examine a pathology of the BO equations that occurs when two eigenvalues of the solution cross, resulting in an instantaneous, infinite-speed, internal rotation of the computed spatial basis. We demonstrate that despite the instantaneous duration of the singularity this has important implications on the numerical performance of the BO approach. On the other hand, it is observed that the BO is more stable in nonlinear problems involving a relatively large number of modes. Several examples, linear and nonlinear, are presented to illustrate the DO and BO methods as well as their equivalence.« less

Securing Secrets and Managing Trust in Modern Computing Applications

ERIC Educational Resources Information Center

Sayler, Andy

2016-01-01

The amount of digital data generated and stored by users increases every day. In order to protect this data, modern computing systems employ numerous cryptographic and access control solutions. Almost all of such solutions, however, require the keeping of certain secrets as the basis of their security models. How best to securely store and control…

Weak periodic solutions of xẍ + 1 = 0 and the Harmonic Balance Method

NASA Astrophysics Data System (ADS)

García-Saldaña, J. D.; Gasull, A.

2017-02-01

We prove that the differential equation xẍ + 1 = 0 has continuous weak periodic solutions and compute their periods. Then, we use the Harmonic Balance Method until order six to approximate these periods and to illustrate how the accuracy of the method increases with the order. Our computations rely on the Gröbner basis approach.

The use of process approach to base the need of automation of business processes in educational institutions

NASA Astrophysics Data System (ADS)

Frolova, M. A.; Razumova, T. A.

2017-01-01

This article is dedicated to the analysis of business processes in a comprehensive institution on the basis of the process approach. Decomposition of the processes in study is carried out by means of the IDEF0 methodology, both the basic mechanisms and control actions are determined, AS-IS diagrams for documentation support for educational service provision are developed. Disadvantages of the existing business processes are revealed on the basis of the diagrams and a way to solve the problem is proposed which allows increasing the efficiency of the use of labor resources. The results of the implementation of the solution that takes into account the use of software as a means of the solution are presented as TO-BE diagrams. The analysis carried out on the basis of the diagrams led to the conclusion about the need to automate the test-task database formation process for preparing students for the State Final Examination.

Solutions of the cylindrical nonlinear Maxwell equations.

PubMed

Xiong, Hao; Si, Liu-Gang; Ding, Chunling; Lü, Xin-You; Yang, Xiaoxue; Wu, Ying

2012-01-01

Cylindrical nonlinear optics is a burgeoning research area which describes cylindrical electromagnetic wave propagation in nonlinear media. Finding new exact solutions for different types of nonlinearity and inhomogeneity to describe cylindrical electromagnetic wave propagation is of great interest and meaningful for theory and application. This paper gives exact solutions for the cylindrical nonlinear Maxwell equations and presents an interesting connection between the exact solutions for different cylindrical nonlinear Maxwell equations. We also provide some examples and discussion to show the application of the results we obtained. Our results provide the basis for solving complex systems of nonlinearity and inhomogeneity with simple systems.

Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method

NASA Astrophysics Data System (ADS)

Fedorov, Dmitri G.; Kitaura, Kazuo

2014-03-01

We developed a dual basis approach within the fragment molecular orbital formalism enabling efficient and accurate use of large basis sets. The method was tested on water clusters and polypeptides and applied to perform geometry optimization of chignolin (PDB: 1UAO) in solution at the level of DFT/6-31++G∗∗, obtaining a structure in agreement with experiment (RMSD of 0.4526 Å). The polarization in polypeptides is discussed with a comparison of the α-helix and β-strand.

Genetic and Biochemical Basis for the Transformation of Energetic Materials (RDX, TNT, DNTs) by Plants

DTIC Science & Technology

2007-04-01

for bound radioactivity in the plants. 14C Distribution in Hydroponic Systems. Plants grown in half-strength Hoagland solutions (29) were used to...sterile hydroponic solutions . In axenic liquid cultures, less than 10% of the initial radioactivity remained in liquid media of live plants while over...poplars at a concentration of 5 mg/L in hydroponic solution (Thompson and Schnoor, 1998) and at 50 mg/kg soil there were adverse effects to seed

Computer programs for the solution of systems of linear algebraic equations

NASA Technical Reports Server (NTRS)

Sequi, W. T.

1973-01-01

FORTRAN subprograms for the solution of systems of linear algebraic equations are described, listed, and evaluated in this report. Procedures considered are direct solution, iteration, and matrix inversion. Both incore methods and those which utilize auxiliary data storage devices are considered. Some of the subroutines evaluated require the entire coefficient matrix to be in core, whereas others account for banding or sparceness of the system. General recommendations relative to equation solving are made, and on the basis of tests, specific subprograms are recommended.

A Solution to the Fundamental Linear Fractional Order Differential Equation

NASA Technical Reports Server (NTRS)

Hartley, Tom T.; Lorenzo, Carl F.

1998-01-01

This paper provides a solution to the fundamental linear fractional order differential equation, namely, (sub c)d(sup q, sub t) + ax(t) = bu(t). The impulse response solution is shown to be a series, named the F-function, which generalizes the normal exponential function. The F-function provides the basis for a qth order "fractional pole". Complex plane behavior is elucidated and a simple example, the inductor terminated semi- infinite lossy line, is used to demonstrate the theory.

Comparison of solute-binding properties of plastic materials used as pharmaceutical product containers.

PubMed

Jenke, Dennis; Couch, Tom; Gillum, Amy

2010-01-01

Material/water equilibrium binding constants (E(b)) were determined for 11 organic solutes and 2 plastic materials commonly used in pharmaceutical product containers (plasticized polyvinyl chloride and polyolefin). In general, solute binding by the plasticized polyvinyl chloride material was greater, by nearly an order of magnitude, than the binding by the polyolefin (on an equal weight basis). The utilization of the binding constants to facilitate container compatibility assessments (e.g., drug loss by container binding) for drug-containing products is discussed.

THE SOLVENT EXTRACTION OF NITROSYLRUTHENIUM BY TRILAURYLAMINE IN NITRATE SYSTEM. Summary Report for the Period, July 1, 1960 to March 31, 1962

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

Skavdahl, R.E.; Mason, E.A.

1962-06-01

An investigation of the solvent extraction characteristics of the nitro and nitrato complexes of nitrosylruthenium in nitric acid- sodium nitrate aqueous media was conducted. As the organic extractant phase, a solution of trilaurylamine (TLA) in toluene was utilized. In addition to the usual process parameter variation tyne of experiment, a rapid dilution type of experiment was used extensively to determine qualitative and semiquantitative results regarding the degree of extractability and concentration of the more extractable species of the nitrato complexes of nitrosylruthenium. It was found that the acids of the tetra-nitrato and pentanitrato complexes were the more extractable species formore » that set of complexes and that the acid of the penta-nitrato complex was the more extractable of the two. It was observed that for freshly prepared solutions, the dinitro complex of nitrosylruthenium was much more extractable than the gross nitrato complexes solutions. Nitro complexes in general, and the dinitro complex in particular, may be the controlling agent in ruthenium decontamination of spent nuclear fuel processed by solvent extraction methods. The experimental results from both sets of complexes could be more meaningfully correlated on the basis of unbound nitric acid concentration in the organic phase than on the basis of nitric acid concentration in the aqueous phase. The extraction of nitric acid by TLA from nitric acid-sodium nitrate aqueous solutions was investigated and the results correlated on the basis of activity of the undissociated nitric acid in the aqueous phase. (auth)« less

Combined multireference configuration interaction/ molecular dynamics approach for calculating solvatochromic shifts: application to the n(O) --> pi* electronic transition of formaldehyde.

PubMed

Xu, ZongRong; Matsika, Spiridoula

2006-11-02

A combined quantum mechanics/molecular mechanics method is described here for considering the solvatochromic shift of excited states in solution. The quantum mechanical solute is described using high level multireference configuration interaction methods (MRCI), while molecular dynamics is used for obtaining the structure of the solvent around the solute. The electrostatic effect of the solvent is included in the quantum description of the solute in an averaged way. This method is used to study solvent effects on the n(O) --> pi* electronic transition of formaldehyde in aqueous solution. The effects of solute polarization, basis sets, and dynamical correlation on the solvatochromic shift, and on dipole moments, have been investigated.

On the nullspace of TLS multi-station adjustment

NASA Astrophysics Data System (ADS)

Sterle, Oskar; Kogoj, Dušan; Stopar, Bojan; Kregar, Klemen

2018-07-01

In the article we present an analytic aspect of TLS multi-station least-squares adjustment with the main focus on the datum problem. The datum problem is, compared to previously published researches, theoretically analyzed and solved, where the solution is based on nullspace derivation of the mathematical model. The importance of datum problem solution is seen in a complete description of TLS multi-station adjustment solutions from a set of all minimally constrained least-squares solutions. On a basis of known nullspace, estimable parameters are described and the geometric interpretation of all minimally constrained least squares solutions is presented. At the end a simulated example is used to analyze the results of TLS multi-station minimally constrained and inner constrained least-squares adjustment solutions.

Exploration of interactions between bioactive solutes and vitamin B9 in aqueous medium by physico-chemical contrivances

NASA Astrophysics Data System (ADS)

Roy, Mahendra Nath; Chakraborti, Palash; Ekka, Deepak

2014-09-01

Molecular interaction prevailing in α-amino acids (glycine, L-alanine, L-valine) and aqueous solution of folic acid (FA) has been reported by physico-chemical properties as density (ρ), viscosity (η), refractive index (nD) and ultrasonic speed (u) at 298.15 K. The extent of interaction (solute-solvent interaction) is expressed in terms of the limiting apparent molar volume (φ0V), viscosity B-coefficient, molar refraction (RM) and limiting apparent molar adiabatic compressibility (φ0K). The trends in transfer volumes, Δφ0V, have been interpreted in terms of solute-cosolute interactions on the basis of a co-sphere overlap model. The role of the cosolute (FA), and the contribution of solute-solute and solute-solvent interactions to the solution complexes, has also been analysed through the derived properties.

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.

PubMed

Ferenczy, György G

2013-04-05

The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.

Interpolation problem for the solutions of linear elasticity equations based on monogenic functions

NASA Astrophysics Data System (ADS)

Grigor'ev, Yuri; Gürlebeck, Klaus; Legatiuk, Dmitrii

2017-11-01

Interpolation is an important tool for many practical applications, and very often it is beneficial to interpolate not only with a simple basis system, but rather with solutions of a certain differential equation, e.g. elasticity equation. A typical example for such type of interpolation are collocation methods widely used in practice. It is known, that interpolation theory is fully developed in the framework of the classical complex analysis. However, in quaternionic analysis, which shows a lot of analogies to complex analysis, the situation is more complicated due to the non-commutative multiplication. Thus, a fundamental theorem of algebra is not available, and standard tools from linear algebra cannot be applied in the usual way. To overcome these problems, a special system of monogenic polynomials the so-called Pseudo Complex Polynomials, sharing some properties of complex powers, is used. In this paper, we present an approach to deal with the interpolation problem, where solutions of elasticity equations in three dimensions are used as an interpolation basis.

Whey protein solution coating for fat-uptake reduction in deep-fried chicken breast strips.

PubMed

Dragich, Ann M; Krochta, John M

2010-01-01

This study investigated the use of whey protein, as an additional coating, in combination with basic, well-described predust, batter, and breading ingredients, for fat-uptake reduction in fried chicken. Chicken breasts were cut into strips (1 x 5 x 10 cm) and coated with wheat flour (WF) as a predust, dipped in batter, coated with WF as a breading, then dipped in 10% denatured whey protein isolate (DWPI) aqueous solution (wet basis). A WF-batter-WF treatment with no DWPI solution dip was included as a control. Coated chicken strips were deep-fried at 160 degrees C for 5 min. A Soxhlet-type extraction was performed to determine the fat content of the meat fraction of fried samples, the coating fraction of fried samples, raw chicken, and raw coating ingredients. The WF-batter-WF-10% DWPI solution had significantly lower fat uptake than the WF-batter-WF control, by 30.67% (dry basis). This article describes applied research involving fat reduction in coated deep-fried chicken. The methods used in this article were intended to achieve maximized fat reduction while maintaining a simple procedure applicable to actual food processing lines.

Sparse approximation problem: how rapid simulated annealing succeeds and fails

NASA Astrophysics Data System (ADS)

Obuchi, Tomoyuki; Kabashima, Yoshiyuki

2016-03-01

Information processing techniques based on sparseness have been actively studied in several disciplines. Among them, a mathematical framework to approximately express a given dataset by a combination of a small number of basis vectors of an overcomplete basis is termed the sparse approximation. In this paper, we apply simulated annealing, a metaheuristic algorithm for general optimization problems, to sparse approximation in the situation where the given data have a planted sparse representation and noise is present. The result in the noiseless case shows that our simulated annealing works well in a reasonable parameter region: the planted solution is found fairly rapidly. This is true even in the case where a common relaxation of the sparse approximation problem, the G-relaxation, is ineffective. On the other hand, when the dimensionality of the data is close to the number of non-zero components, another metastable state emerges, and our algorithm fails to find the planted solution. This phenomenon is associated with a first-order phase transition. In the case of very strong noise, it is no longer meaningful to search for the planted solution. In this situation, our algorithm determines a solution with close-to-minimum distortion fairly quickly.

Water activity in liquid food systems: A molecular scale interpretation.

PubMed

Maneffa, Andrew J; Stenner, Richard; Matharu, Avtar S; Clark, James H; Matubayasi, Nobuyuki; Shimizu, Seishi

2017-12-15

Water activity has historically been and continues to be recognised as a key concept in the area of food science. Despite its ubiquitous utilisation, it still appears as though there is confusion concerning its molecular basis, even within simple, single component solutions. Here, by close examination of the well-known Norrish equation and subsequent application of a rigorous statistical theory, we are able to shed light on such an origin. Our findings highlight the importance of solute-solute interactions thus questioning traditional, empirically based "free water" and "water structure" hypotheses. Conversely, they support the theory of "solute hydration and clustering" which advocates the interplay of solute-solute and solute-water interactions but crucially, they do so in a manner which is free of any estimations and approximations. Copyright © 2017. Published by Elsevier Ltd.

A gradient system solution to Potts mean field equations and its electronic implementation.

PubMed

Urahama, K; Ueno, S

1993-03-01

A gradient system solution method is presented for solving Potts mean field equations for combinatorial optimization problems subject to winner-take-all constraints. In the proposed solution method the optimum solution is searched by using gradient descent differential equations whose trajectory is confined within the feasible solution space of optimization problems. This gradient system is proven theoretically to always produce a legal local optimum solution of combinatorial optimization problems. An elementary analog electronic circuit implementing the presented method is designed on the basis of current-mode subthreshold MOS technologies. The core constituent of the circuit is the winner-take-all circuit developed by Lazzaro et al. Correct functioning of the presented circuit is exemplified with simulations of the circuits implementing the scheme for solving the shortest path problems.

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

Contaminant transport in natural aquifers is a complex, multiscale process that is frequently studied using different Eulerian, Lagrangian and hybrid numerical methods. Conservative solute transport is typically modeled using the advection-dispersion equation (ADE). Despite the large number of available numerical methods that have been developed to solve it, the accurate numerical solution of the ADE still presents formidable challenges. In particular, current numerical solutions of multidimensional advection-dominated transport in non-uniform velocity fields are affected by one or all of the following problems: numerical dispersion that introduces artificial mixing and dilution, grid orientation effects, unresolved spatial and temporal scales and unphysical numerical oscillations (e.g., Herrera et al, 2009; Bosso et al., 2012). In this work we will present Eulerian Lagrangian Adaptive Fup Collocation Method (ELAFCM) based on Fup basis functions and collocation approach for spatial approximation and explicit stabilized Runge-Kutta-Chebyshev temporal integration (public domain routine SERK2) which is especially well suited for stiff parabolic problems. Spatial adaptive strategy is based on Fup basis functions which are closely related to the wavelets and splines so that they are also compactly supported basis functions; they exactly describe algebraic polynomials and enable a multiresolution adaptive analysis (MRA). MRA is here performed via Fup Collocation Transform (FCT) so that at each time step concentration solution is decomposed using only a few significant Fup basis functions on adaptive collocation grid with appropriate scales (frequencies) and locations, a desired level of accuracy and a near minimum computational cost. FCT adds more collocations points and higher resolution levels only in sensitive zones with sharp concentration gradients, fronts and/or narrow transition zones. According to the our recent achievements there is no need for solving the large 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.

Classical Electrodynamics: Problems with solutions; Problems with solutions

NASA Astrophysics Data System (ADS)

Likharev, Konstantin K.

2018-06-01

l Advanced Physics is a series comprising four parts: Classical Mechanics, Classical Electrodynamics, Quantum Mechanics and Statistical Mechanics. Each part consists of two volumes, Lecture notes and Problems with solutions, further supplemented by an additional collection of test problems and solutions available to qualifying university instructors. This volume, Classical Electrodynamics: Lecture notes is intended to be the basis for a two-semester graduate-level course on electricity and magnetism, including not only the interaction and dynamics charged point particles, but also properties of dielectric, conducting, and magnetic media. The course also covers special relativity, including its kinematics and particle-dynamics aspects, and electromagnetic radiation by relativistic particles.

Laminar flow effects in the coil planet centrifuge

NASA Technical Reports Server (NTRS)

Herrmann, F. T.

1984-01-01

The coil planet centrifuge designed by Ito employs flow of a single liquid phase, through a rotating coiled tube in a centrifugal force field, to provide a separation of particles based on sedimentation rates. Mathematical solutions are derived for the linear differential equations governing particle behavior in the coil planet centrifuge device. These solutions are then applied as the basis of a model for optimizing particle separations.

A Classroom Note on: Bounds on Integer Solutions of xy = k(x + y) and xyz = k(xy + xz + yz)

ERIC Educational Resources Information Center

Umar, Abdullahi; Alassar, Rajai

2011-01-01

Diophantine equations constitute a rich mathematical field. This article may be useful as a basis for a student math club project. There are several situations in which one needs to find a solution of indeterminate polynomial equations that allow the variables to be integers only. These indeterminate equations are fewer than the involved unknown…

A new theoretical basis for numerical simulations of nonlinear acoustic fields

NASA Astrophysics Data System (ADS)

Wójcik, Janusz

2000-07-01

Nonlinear acoustic equations can be considerably simplified. The presented model retains the accuracy of a more complex description of nonlinearity and a uniform description of near and far fields (in contrast to the KZK equation). A method has been presented for obtaining solutions of Kuznetsov's equation from the solutions of the model under consideration. Results of numerical calculations, including comparative ones, are presented.

Algorithm for Calculating the Dissociation Constants of Ampholytes in Nonbuffer Systems

NASA Astrophysics Data System (ADS)

Lysova, S. S.; Skripnikova, T. A.; Zevatskii, Yu. E.

2018-05-01

An algorithm for calculating the dissociation constants of ampholytes in aqueous solutions is developed on the basis of spectrophotometric data in the UV and visible ranges without pH measurements of a medium and without buffer solutions. The proposed algorithm has been experimentally tested for five ampholytes of different strengths. The relative error of measuring dissociation constants is less than 5%.

Study on viscosity of MDEA-MeOH aqueous solutions

NASA Astrophysics Data System (ADS)

Wang, F.; Wang, L. M.; Wang, S. Q.; Fu, D.

2017-03-01

The viscosities of the N-methyldiethanolamine (MDEA)-methanol (MeOH) aqueous solutions were measured at temperatures ranging from (303.2 to 323.2) K. The mass fraction of MDEA and MeOH respectively ranged from 0.2 to 0.4 and 0 to 0.15. On the basis of experimental measurement, the effects of temperature, mass fraction of MDEA and MeOH on viscosities were demonstrated.

Generalized gradient algorithm for trajectory optimization

NASA Technical Reports Server (NTRS)

Zhao, Yiyuan; Bryson, A. E.; Slattery, R.

1990-01-01

The generalized gradient algorithm presented and verified as a basis for the solution of trajectory optimization problems improves the performance index while reducing path equality constraints, and terminal equality constraints. The algorithm is conveniently divided into two phases, of which the first, 'feasibility' phase yields a solution satisfying both path and terminal constraints, while the second, 'optimization' phase uses the results of the first phase as initial guesses.

Computer analysis of potentiometric data of complexes formation in the solution

NASA Astrophysics Data System (ADS)

Jastrzab, Renata; Kaczmarek, Małgorzata T.; Tylkowski, Bartosz; Odani, Akira

2018-02-01

The determination of equilibrium constants is an important process for many branches of chemistry. In this review we provide the readers with a discussion on computer methods which have been applied for elaboration of potentiometric experimental data generated during complexes formation in solution. The review describes both: general basis of modeling tools and examples of the use of calculated stability constants.

Groundwater flow and transport modeling

USGS Publications Warehouse

Konikow, Leonard F.; Mercer, J.W.

1988-01-01

Deterministic, distributed-parameter, numerical simulation models for analyzing groundwater flow and transport problems have come to be used almost routinely during the past decade. A review of the theoretical basis and practical use of groundwater flow and solute transport models is used to illustrate the state-of-the-art. Because of errors and uncertainty in defining model parameters, models must be calibrated to obtain a best estimate of the parameters. For flow modeling, data generally are sufficient to allow calibration. For solute-transport modeling, lack of data not only limits calibration, but also causes uncertainty in process description. Where data are available, model reliability should be assessed on the basis of sensitivity tests and measures of goodness-of-fit. Some of these concepts are demonstrated by using two case histories. ?? 1988.

Effects of Shapes of Solute Molecules on Diffusion: A Study of Dependences on Solute Size, Solvent, and Temperature.

PubMed

Chan, T C; Li, H T; Li, K Y

2015-12-24

Diffusivities of basically linear, planar, and spherical solutes at infinite dilution in various solvents are studied to unravel the effects of solute shapes on diffusion. On the basis of the relationship between the reciprocal of diffusivity and the molecular volume of solute molecules with similar shape in a given solvent at constant temperature, the diffusivities of solutes of equal molecular volume but different shapes are evaluated and the effects due to different shapes of two equal-sized solute molecules on diffusion are determined. It is found that the effects are dependent on the size of the solute pairs studied. Evidence of the dependence of the solute-shape effects on solvent properties is also demonstrated and discussed. Here, some new diffusion data of aromatic compounds in methanol at different temperatures are reported. The result for methanol in this study indicates that the effects of solute shape on diffusivity are only weakly dependent on temperature.

Effects of zonal flows on correlation between energy balance and energy conservation associated with nonlinear nonviscous atmospheric dynamics in a thin rotating spherical shell

NASA Astrophysics Data System (ADS)

Ibragimov, Ranis N.

2018-03-01

The nonlinear Euler equations are used to model two-dimensional atmosphere dynamics in a thin rotating spherical shell. The energy balance is deduced on the basis of two classes of functorially independent invariant solutions associated with the model. It it shown that the energy balance is exactly the conservation law for one class of the solutions whereas the second class of invariant solutions provides and asymptotic convergence of the energy balance to the conservation law.

Satisfying positivity requirement in the Beyond Complex Langevin approach

NASA Astrophysics Data System (ADS)

Wyrzykowski, Adam; Ruba, Błażej Ruba

2018-03-01

The problem of finding a positive distribution, which corresponds to a given complex density, is studied. By the requirement that the moments of the positive distribution and of the complex density are equal, one can reduce the problem to solving the matching conditions. These conditions are a set of quadratic equations, thus Groebner basis method was used to find its solutions when it is restricted to a few lowest-order moments. For a Gaussian complex density, these approximate solutions are compared with the exact solution, that is known in this special case.

Size-dependent penetrant diffusion in polymer glasses.

PubMed

Meng, Dong; Zhang, Kai; Kumar, Sanat K

2018-05-18

Molecular Dynamics simulations are used to understand the underpinning basis of the transport of gas-like solutes in deeply quenched polymeric glasses. As found in previous work, small solutes, with sizes smaller than 0.15 times the chain monomer size, move as might be expected in a medium with large pores. In contrast, the motion of larger solutes is activated and is strongly facilitated by matrix motion. In particular, solute motion is coupled to the local elastic fluctuations of the matrix as characterized by the Debye-Waller factor. While similar ideas have been previously proposed for the viscosity of supercooled liquids above their glass transition, to our knowledge, this is the first illustration of this concept in the context of solute mass transport in deeply quenched polymer glasses.

Localized basis functions and other computational improvements in variational nonorthogonal basis function methods for quantum mechanical scattering problems involving chemical reactions

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Truhlar, Donald G.

1990-01-01

The Generalized Newton Variational Principle for 3D quantum mechanical reactive scattering is briefly reviewed. Then three techniques are described which improve the efficiency of the computations. First, the fact that the Hamiltonian is Hermitian is used to reduce the number of integrals computed, and then the properties of localized basis functions are exploited in order to eliminate redundant work in the integral evaluation. A new type of localized basis function with desirable properties is suggested. It is shown how partitioned matrices can be used with localized basis functions to reduce the amount of work required to handle the complex boundary conditions. The new techniques do not introduce any approximations into the calculations, so they may be used to obtain converged solutions of the Schroedinger equation.

Sparseness- and continuity-constrained seismic imaging

NASA Astrophysics Data System (ADS)

Herrmann, Felix J.

2005-04-01

Non-linear solution strategies to the least-squares seismic inverse-scattering problem with sparseness and continuity constraints are proposed. Our approach is designed to (i) deal with substantial amounts of additive noise (SNR < 0 dB); (ii) use the sparseness and locality (both in position and angle) of directional basis functions (such as curvelets and contourlets) on the model: the reflectivity; and (iii) exploit the near invariance of these basis functions under the normal operator, i.e., the scattering-followed-by-imaging operator. Signal-to-noise ratio and the continuity along the imaged reflectors are significantly enhanced by formulating the solution of the seismic inverse problem in terms of an optimization problem. During the optimization, sparseness on the basis and continuity along the reflectors are imposed by jointly minimizing the l1- and anisotropic diffusion/total-variation norms on the coefficients and reflectivity, respectively. [Joint work with Peyman P. Moghaddam was carried out as part of the SINBAD project, with financial support secured through ITF (the Industry Technology Facilitator) from the following organizations: BG Group, BP, ExxonMobil, and SHELL. Additional funding came from the NSERC Discovery Grants 22R81254.

Rational Density Functional Selection Using Game Theory.

PubMed

McAnanama-Brereton, Suzanne; Waller, Mark P

2018-01-22

Theoretical chemistry has a paradox of choice due to the availability of a myriad of density functionals and basis sets. Traditionally, a particular density functional is chosen on the basis of the level of user expertise (i.e., subjective experiences). Herein we circumvent the user-centric selection procedure by describing a novel approach for objectively selecting a particular functional for a given application. We achieve this by employing game theory to identify optimal functional/basis set combinations. A three-player (accuracy, complexity, and similarity) game is devised, through which Nash equilibrium solutions can be obtained. This approach has the advantage that results can be systematically improved by enlarging the underlying knowledge base, and the deterministic selection procedure mathematically justifies the density functional and basis set selections.

Closed form solution for a double quantum well using Gröbner basis

NASA Astrophysics Data System (ADS)

Acus, A.; Dargys, A.

2011-07-01

Analytical expressions for the spectrum, eigenfunctions and dipole matrix elements of a square double quantum well (DQW) are presented for a general case when the potential in different regions of the DQW has different heights and the effective masses are different. This was achieved by using a Gröbner basis algorithm that allowed us to disentangle the resulting coupled polynomials without explicitly solving the transcendental eigenvalue equation.

Lump solutions to nonlinear partial differential equations via Hirota bilinear forms

NASA Astrophysics Data System (ADS)

Ma, Wen-Xiu; Zhou, Yuan

2018-02-01

Lump solutions are analytical rational function solutions localized in all directions in space. We analyze a class of lump solutions, generated from quadratic functions, to nonlinear partial differential equations. The basis of success is the Hirota bilinear formulation and the primary object is the class of positive multivariate quadratic functions. A complete determination of quadratic functions positive in space and time is given, and positive quadratic functions are characterized as sums of squares of linear functions. Necessary and sufficient conditions for positive quadratic functions to solve Hirota bilinear equations are presented, and such polynomial solutions yield lump solutions to nonlinear partial differential equations under the dependent variable transformations u = 2(ln ⁡ f) x and u = 2(ln ⁡ f) xx, where x is one spatial variable. Applications are made for a few generalized KP and BKP equations.

COTS displays applied to cockpit avionics applications

NASA Astrophysics Data System (ADS)

Thomas, J.; Lorimer, S.

2007-04-01

Avionics displays, particularly for cockpit applications are associated with high performance and high cost solutions. COTS displays have well acknowledged limitations but provide a potential high value for money solution if this performance can be stretched to a level compatible with "fit for use". This paper will describe the initial design tradeoffs and decisions that formed the basis for development of a low-cost cockpit display for a military helicopter.

Advanced Double Layer Capacitor

DTIC Science & Technology

1989-07-01

Membrane and Electrode Assemblies The Nafion electrolyte was introduced into the electrode by two different methods: 1) mixing of the Nafion solution with... electroosmotic transport of water, allows some liquid electrolyte to permeate into the structure, which causes partial flooding. On the basis of these...solution of Nafion 117) was mixed with the RuO x powder. The solvent was then allowed to evaporate and the resulting composite powder was crushed and

Optical neural net for classifying imaging spectrometer data

NASA Technical Reports Server (NTRS)

Barnard, Etienne; Casasent, David P.

1989-01-01

The problem of determining the composition of an unknown input mixture from its measured spectrum, given the spectra of a number of elements, is studied. The Hopfield minimization procedure was used to express the determination of the compositions as a problem suitable for solution by neural nets. A mathematical description of the problem was developed and used as a basis for a neural network solution and an optical implementation.

Algebraic solution for the forward displacement analysis of the general 6-6 stewart mechanism

NASA Astrophysics Data System (ADS)

Wei, Feng; Wei, Shimin; Zhang, Ying; Liao, Qizheng

2016-01-01

The solution for the forward displacement analysis(FDA) of the general 6-6 Stewart mechanism(i.e., the connection points of the moving and fixed platforms are not restricted to lying in a plane) has been extensively studied, but the efficiency of the solution remains to be effectively addressed. To this end, an algebraic elimination method is proposed for the FDA of the general 6-6 Stewart mechanism. The kinematic constraint equations are built using conformal geometric algebra(CGA). The kinematic constraint equations are transformed by a substitution of variables into seven equations with seven unknown variables. According to the characteristic of anti-symmetric matrices, the aforementioned seven equations can be further transformed into seven equations with four unknown variables by a substitution of variables using the Gröbner basis. Its elimination weight is increased through changing the degree of one variable, and sixteen equations with four unknown variables can be obtained using the Gröbner basis. A 40th-degree univariate polynomial equation is derived by constructing a relatively small-sized 9´9 Sylvester resultant matrix. Finally, two numerical examples are employed to verify the proposed method. The results indicate that the proposed method can effectively improve the efficiency of solution and reduce the computational burden because of the small-sized resultant matrix.

Nonlinear flap-lag-axial equations of a rotating beam with arbitrary precone angle

NASA Technical Reports Server (NTRS)

Kvaternik, R. G.; White, W. F., Jr.; Kaza, K. R. V.

1978-01-01

In an attempt both to unify and extend the analytical basis of several aspects of the dynamic behavior of flexible rotating beams, the second-degree nonlinear equations of motion for the coupled flapwise bending, lagwise bending, and axial extension of an untwisted, torsionally rigid, nonuniform, rotating beam having an arbitrary angle of precone with the plane perpendicular to the axis of rotation are derived using Hamilton's principle. The derivation of the equations is based on the geometric nonlinear theory of elasticity and the resulting equations are consistent with the assumption that the strains are negligible compared to unity. No restrictions are imposed on the relative displacements or angular rotations of the cross sections of the beam other than those implied by the assumption of small strains. Illustrative numerical results, obtained by using an integrating matrix as the basis for the method of solution, are presented both for the purpose of validating the present method of solution and indicating the range of applicability of the equations of motion and the method of solution.

An enriched finite element method to fractional advection-diffusion equation

NASA Astrophysics Data System (ADS)

Luan, Shengzhi; Lian, Yanping; Ying, Yuping; Tang, Shaoqiang; Wagner, Gregory J.; Liu, Wing Kam

2017-08-01

In this paper, an enriched finite element method with fractional basis [ 1,x^{α }] for spatial fractional partial differential equations is proposed to obtain more stable and accurate numerical solutions. For pure fractional diffusion equation without advection, the enriched Galerkin finite element method formulation is demonstrated to simulate the exact solution successfully without any numerical oscillation, which is advantageous compared to the traditional Galerkin finite element method with integer basis [ 1,x] . For fractional advection-diffusion equation, the oscillatory behavior becomes complex due to the introduction of the advection term which can be characterized by a fractional element Peclet number. For the purpose of addressing the more complex numerical oscillation, an enriched Petrov-Galerkin finite element method is developed by using a dimensionless fractional stabilization parameter, which is formulated through a minimization of the residual of the nodal solution. The effectiveness and accuracy of the enriched finite element method are demonstrated by a series of numerical examples of fractional diffusion equation and fractional advection-diffusion equation, including both one-dimensional and two-dimensional, steady-state and time-dependent cases.

Two-level schemes for the advection equation

NASA Astrophysics Data System (ADS)

Vabishchevich, Petr N.

2018-06-01

The advection equation is the basis for mathematical models of continuum mechanics. In the approximate solution of nonstationary problems it is necessary to inherit main properties of the conservatism and monotonicity of the solution. In this paper, the advection equation is written in the symmetric form, where the advection operator is the half-sum of advection operators in conservative (divergent) and non-conservative (characteristic) forms. The advection operator is skew-symmetric. Standard finite element approximations in space are used. The standard explicit two-level scheme for the advection equation is absolutely unstable. New conditionally stable regularized schemes are constructed, on the basis of the general theory of stability (well-posedness) of operator-difference schemes, the stability conditions of the explicit Lax-Wendroff scheme are established. Unconditionally stable and conservative schemes are implicit schemes of the second (Crank-Nicolson scheme) and fourth order. The conditionally stable implicit Lax-Wendroff scheme is constructed. The accuracy of the investigated explicit and implicit two-level schemes for an approximate solution of the advection equation is illustrated by the numerical results of a model two-dimensional problem.

On the origins and foundations of Laplacian determinism.

PubMed

van Strien, Marij

2014-03-01

In this paper I examine the foundations of Laplace's famous statement of determinism in 1814, and argue that rather than derived from his mechanics, this statement is based on general philosophical principles, namely the principle of sufficient reason and the law of continuity. It is usually supposed that Laplace's statement is based on the fact that each system in classical mechanics has an equation of motion which has a unique solution. But Laplace never proved this result, and in fact he could not have proven it, since it depends on a theorem about uniqueness of solutions to differential equations that was only developed later on. I show that the idea that is at the basis of Laplace's determinism was in fact widespread in enlightenment France, and is ultimately based on a re-interpretation of Leibnizian metaphysics, specifically the principle of sufficient reason and the law of continuity. Since the law of continuity also lies at the basis of the application of differential calculus in physics, one can say that Laplace's determinism and the idea that systems in physics can be described by differential equations with unique solutions have a common foundation.

A simplified analytic form for generation of axisymmetric plasma boundaries

DOE PAGES

Luce, Timothy C.

2017-02-23

An improved method has been formulated for generating analytic boundary shapes as input for axisymmetric MHD equilibria. This method uses the family of superellipses as the basis function, as previously introduced. The improvements are a simplified notation, reduction of the number of simultaneous nonlinear equations to be solved, and the realization that not all combinations of input parameters admit a solution to the nonlinear constraint equations. The method tests for the existence of a self-consistent solution and, when no solution exists, it uses a deterministic method to find a nearby solution. As a result, examples of generation of boundaries, includingmore » tests with an equilibrium solver, are given.« less

Rota-Baxter operators on sl (2,C) and solutions of the classical Yang-Baxter equation

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

Pei, Jun, E-mail: peitsun@163.com; Bai, Chengming, E-mail: baicm@nankai.edu.cn; Guo, Li, E-mail: liguo@rutgers.edu

2014-02-15

We explicitly determine all Rota-Baxter operators (of weight zero) on sl (2,C) under the Cartan-Weyl basis. For the skew-symmetric operators, we give the corresponding skew-symmetric solutions of the classical Yang-Baxter equation in sl (2,C), confirming the related study by Semenov-Tian-Shansky. In general, these Rota-Baxter operators give a family of solutions of the classical Yang-Baxter equation in the six-dimensional Lie algebra sl (2,C)⋉{sub ad{sup *}} sl (2,C){sup *}. They also give rise to three-dimensional pre-Lie algebras which in turn yield solutions of the classical Yang-Baxter equation in other six-dimensional Lie algebras.

A simplified analytic form for generation of axisymmetric plasma boundaries

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

Luce, Timothy C.

An improved method has been formulated for generating analytic boundary shapes as input for axisymmetric MHD equilibria. This method uses the family of superellipses as the basis function, as previously introduced. The improvements are a simplified notation, reduction of the number of simultaneous nonlinear equations to be solved, and the realization that not all combinations of input parameters admit a solution to the nonlinear constraint equations. The method tests for the existence of a self-consistent solution and, when no solution exists, it uses a deterministic method to find a nearby solution. As a result, examples of generation of boundaries, includingmore » tests with an equilibrium solver, are given.« less

Transportation Network Analysis and Decomposition Methods

DOT National Transportation Integrated Search

1978-03-01

The report outlines research in transportation network analysis using decomposition techniques as a basis for problem solutions. Two transportation network problems were considered in detail: a freight network flow problem and a scheduling problem fo...

A machine learning approach for efficient uncertainty quantification using multiscale methods

NASA Astrophysics Data System (ADS)

Chan, Shing; Elsheikh, Ahmed H.

2018-02-01

Several multiscale methods account for sub-grid scale features using coarse scale basis functions. For example, in the Multiscale Finite Volume method the coarse scale basis functions are obtained by solving a set of local problems over dual-grid cells. We introduce a data-driven approach for the estimation of these coarse scale basis functions. Specifically, we employ a neural network predictor fitted using a set of solution samples from which it learns to generate subsequent basis functions at a lower computational cost than solving the local problems. The computational advantage of this approach is realized for uncertainty quantification tasks where a large number of realizations has to be evaluated. We attribute the ability to learn these basis functions to the modularity of the local problems and the redundancy of the permeability patches between samples. The proposed method is evaluated on elliptic problems yielding very promising results.

Improved resistivity imaging of groundwater solute plumes using POD-based inversion

NASA Astrophysics Data System (ADS)

Oware, E. K.; Moysey, S. M.; Khan, T.

2012-12-01

We propose a new approach for enforcing physics-based regularization in electrical resistivity imaging (ERI) problems. The approach utilizes a basis-constrained inversion where an optimal set of basis vectors is extracted from training data by Proper Orthogonal Decomposition (POD). The key aspect of the approach is that Monte Carlo simulation of flow and transport is used to generate a training dataset, thereby intrinsically capturing the physics of the underlying flow and transport models in a non-parametric form. POD allows for these training data to be projected onto a subspace of the original domain, resulting in the extraction of a basis for the inversion that captures characteristics of the groundwater flow and transport system, while simultaneously allowing for dimensionality reduction of the original problem in the projected space We use two different synthetic transport scenarios in heterogeneous media to illustrate how the POD-based inversion compares with standard Tikhonov and coupled inversion. The first scenario had a single source zone leading to a unimodal solute plume (synthetic #1), whereas, the second scenario had two source zones that produced a bimodal plume (synthetic #2). For both coupled inversion and the POD approach, the conceptual flow and transport model used considered only a single source zone for both scenarios. Results were compared based on multiple metrics (concentration root-mean square error (RMSE), peak concentration, and total solute mass). In addition, results for POD inversion based on 3 different data densities (120, 300, and 560 data points) and varying number of selected basis images (100, 300, and 500) were compared. For synthetic #1, we found that all three methods provided qualitatively reasonable reproduction of the true plume. Quantitatively, the POD inversion performed best overall for each metric considered. Moreover, since synthetic #1 was consistent with the conceptual transport model, a small number of basis vectors (100) contained enough a priori information to constrain the inversion. Increasing the amount of data or number of selected basis images did not translate into significant improvement in imaging results. For synthetic #2, the RMSE and error in total mass were lowest for the POD inversion. However, the peak concentration was significantly overestimated by the POD approach. Regardless, the POD-based inversion was the only technique that could capture the bimodality of the plume in the reconstructed image, thus providing critical information that could be used to reconceptualize the transport problem. We also found that, in the case of synthetic #2, increasing the number of resistivity measurements and the number of selected basis vectors allowed for significant improvements in the reconstructed images.

Gaussian basis functions for highly oscillatory scattering wavefunctions

NASA Astrophysics Data System (ADS)

Mant, B. P.; Law, M. M.

2018-04-01

We have applied a basis set of distributed Gaussian functions within the S-matrix version of the Kohn variational method to scattering problems involving deep potential energy wells. The Gaussian positions and widths are tailored to the potential using the procedure of Bačić and Light (1986 J. Chem. Phys. 85 4594) which has previously been applied to bound-state problems. The placement procedure is shown to be very efficient and gives scattering wavefunctions and observables in agreement with direct numerical solutions. We demonstrate the basis function placement method with applications to hydrogen atom–hydrogen atom scattering and antihydrogen atom–hydrogen atom scattering.

A complete solution of cartographic displacement based on elastic beams model and Delaunay triangulation

NASA Astrophysics Data System (ADS)

Liu, Y.; Guo, Q.; Sun, Y.

2014-04-01

In map production and generalization, it is inevitable to arise some spatial conflicts, but the detection and resolution of these spatial conflicts still requires manual operation. It is become a bottleneck hindering the development of automated cartographic generalization. Displacement is the most useful contextual operator that is often used for resolving the conflicts arising between two or more map objects. Automated generalization researches have reported many approaches of displacement including sequential approaches and optimization approaches. As an excellent optimization approach on the basis of energy minimization principles, elastic beams model has been used in resolving displacement problem of roads and buildings for several times. However, to realize a complete displacement solution, techniques of conflict detection and spatial context analysis should be also take into consideration. So we proposed a complete solution of displacement based on the combined use of elastic beams model and constrained Delaunay triangulation (CDT) in this paper. The solution designed as a cyclic and iterative process containing two phases: detection phase and displacement phase. In detection phase, CDT of map is use to detect proximity conflicts, identify spatial relationships and structures, and construct auxiliary structure, so as to support the displacement phase on the basis of elastic beams. In addition, for the improvements of displacement algorithm, a method for adaptive parameters setting and a new iterative strategy are put forward. Finally, we implemented our solution on a testing map generalization platform, and successfully tested it against 2 hand-generated test datasets of roads and buildings respectively.

Unraveling supported lipid bilayer formation kinetics: osmotic effects.

PubMed

Hain, Nicole; Gallego, Marta; Reviakine, Ilya

2013-02-19

Solid-supported lipid bilayers are used as cell membrane models and form the basis of biomimetic and biosensor platforms. The mechanism of their formation from adsorbed liposomes is not well-understood. Using membrane-permeable solute glycerol, impermeable solutes sucrose and dextran, and a pore forming peptide melittin, we studied experimentally how osmotic effects affect the kinetics of the adsorbed liposome-to-bilayer transition. We find that its rate is enhanced if adsorbed liposomes are made permeable but is not significantly retarded by impermeable solutes. The results are explained in terms of adsorbed liposome deformation and formation of transmembrane pores.

Algebraic methods for the solution of some linear matrix equations

NASA Technical Reports Server (NTRS)

Djaferis, T. E.; Mitter, S. K.

1979-01-01

The characterization of polynomials whose zeros lie in certain algebraic domains (and the unification of the ideas of Hermite and Lyapunov) is the basis for developing finite algorithms for the solution of linear matrix equations. Particular attention is given to equations PA + A'P = Q (the Lyapunov equation) and P - A'PA = Q the (discrete Lyapunov equation). The Lyapunov equation appears in several areas of control theory such as stability theory, optimal control (evaluation of quadratic integrals), stochastic control (evaluation of covariance matrices) and in the solution of the algebraic Riccati equation using Newton's method.

A unified construction for the algebro-geometric quasiperiodic solutions of the Lotka-Volterra and relativistic Lotka-Volterra hierarchy

NASA Astrophysics Data System (ADS)

Zhao, Peng; Fan, Engui

2015-04-01

In this paper, a new type of integrable differential-difference hierarchy, namely, the generalized relativistic Lotka-Volterra (GRLV) hierarchy, is introduced. This hierarchy is closely related to Lotka-Volterra lattice and relativistic Lotka-Volterra lattice, which allows us to provide a unified and effective way to obtain some exact solutions for both the Lotka-Volterra hierarchy and the relativistic Lotka-Volterra hierarchy. In particular, we shall construct algebro-geometric quasiperiodic solutions for the LV hierarchy and the RLV hierarchy in a unified manner on the basis of the finite gap integration theory.

Quasi Sturmian basis for the two-electon continuum

NASA Astrophysics Data System (ADS)

Zaytsev, A. S.; Ancarani, L. U.; Zaytsev, S. A.

2016-02-01

A new type of basis functions is proposed to describe a two-electron continuum which arises as a final state in electron-impact ionization and double photoionization of atomic systems. We name these functions, which are calculated in terms of the recently introduced quasi Sturmian functions, Convoluted Quasi Sturmian functions (CQS); by construction, they look asymptotically like a six-dimensional spherical wave. The driven equation describing an ( e, 3 e) process on helium in the framework of the Temkin-Poet model is solved numerically in the entire space (rather than in a finite region of space) using expansions on CQS basis functions. We show that quite rapid convergence of the solution expansion can be achieved by multiplying the basis functions by the logarithmic phase factor corresponding to the Coulomb electron-electron interaction.

The Two-Dimensional Gabor Function Adapted to Natural Image Statistics: A Model of Simple-Cell Receptive Fields and Sparse Structure in Images.

PubMed

Loxley, P N

2017-10-01

The two-dimensional Gabor function is adapted to natural image statistics, leading to a tractable probabilistic generative model that can be used to model simple cell receptive field profiles, or generate basis functions for sparse coding applications. Learning is found to be most pronounced in three Gabor function parameters representing the size and spatial frequency of the two-dimensional Gabor function and characterized by a nonuniform probability distribution with heavy tails. All three parameters are found to be strongly correlated, resulting in a basis of multiscale Gabor functions with similar aspect ratios and size-dependent spatial frequencies. A key finding is that the distribution of receptive-field sizes is scale invariant over a wide range of values, so there is no characteristic receptive field size selected by natural image statistics. The Gabor function aspect ratio is found to be approximately conserved by the learning rules and is therefore not well determined by natural image statistics. This allows for three distinct solutions: a basis of Gabor functions with sharp orientation resolution at the expense of spatial-frequency resolution, a basis of Gabor functions with sharp spatial-frequency resolution at the expense of orientation resolution, or a basis with unit aspect ratio. Arbitrary mixtures of all three cases are also possible. Two parameters controlling the shape of the marginal distributions in a probabilistic generative model fully account for all three solutions. The best-performing probabilistic generative model for sparse coding applications is found to be a gaussian copula with Pareto marginal probability density functions.

Application of matched asymptotic expansions to lunar and interplanetary trajectories. Volume 1: Technical discussion

NASA Technical Reports Server (NTRS)

Lancaster, J. E.

1973-01-01

Previously published asymptotic solutions for lunar and interplanetary trajectories have been modified and combined to formulate a general analytical solution to the problem on N-bodies. The earlier first-order solutions, derived by the method of matched asymptotic expansions, have been extended to second order for the purpose of obtaining increased accuracy. The derivation of the second-order solution is summarized by showing the essential steps, some in functional form. The general asymptotic solution has been used as a basis for formulating a number of analytical two-point boundary value solutions. These include earth-to-moon, one- and two-impulse moon-to-earth, and interplanetary solutions. The results show that the accuracies of the asymptotic solutions range from an order of magnitude better than conic approximations to that of numerical integration itself. Also, since no iterations are required, the asymptotic boundary value solutions are obtained in a fraction of the time required for comparable numerically integrated solutions. The subject of minimizing the second-order error is discussed, and recommendations made for further work directed toward achieving a uniform accuracy in all applications.

Nosocomial outbreak of Pseudomonas aeruginosa endophthalmitis.

PubMed

Mateos, I; Valencia, R; Torres, M J; Cantos, A; Conde, M; Aznar, J

2006-11-01

We describe an outbreak of nosocomial endophthalmitis due to a common source, which was determined to be trypan blue solution prepared in the hospital's pharmacy service. We assume that viable bacteria probably gained access to the trypan blue stock solution during cooling after autoclaving. The temporal cluster of Pseudomonas aeruginosa endophthalmitis was readily perceived on the basis of clinical and microbiological findings, and an exogenous source of contamination was unequivocally identified by means of DNA fingerprinting.

Development of New Methods for Predicting the Bistatic Electromagnetic Scattering from Absorbing Shapes

DTIC Science & Technology

1990-01-01

least-squares sense by adding a penalty term proportional to the square of the divergence to the variational principle At the start of this project... principle required for stable solutions of the electromagnetic field: It must be possible to express the basis functions used in the finite element method as... principle to derive several different methods for computing stable solutions to electromagnetic field problems. To understand above principle , notice that

Computing multiple periodic solutions of nonlinear vibration problems using the harmonic balance method and Groebner bases

NASA Astrophysics Data System (ADS)

Grolet, Aurelien; Thouverez, Fabrice

2015-02-01

This paper is devoted to the study of vibration of mechanical systems with geometric nonlinearities. The harmonic balance method is used to derive systems of polynomial equations whose solutions give the frequency component of the possible steady states. Groebner basis methods are used for computing all solutions of polynomial systems. This approach allows to reduce the complete system to an unique polynomial equation in one variable driving all solutions of the problem. In addition, in order to decrease the number of variables, we propose to first work on the undamped system, and recover solution of the damped system using a continuation on the damping parameter. The search for multiple solutions is illustrated on a simple system, where the influence of the retained number of harmonic is studied. Finally, the procedure is applied on a simple cyclic system and we give a representation of the multiple states versus frequency.

A New Method to Determine the Half-Life for Penicillin Using Microcalorimeter

NASA Astrophysics Data System (ADS)

Li, Z. X.; Zhao, W. W.

2015-01-01

The dissolution process of penicillin in normal saline and isotonic glucose solution was reported using a microcalorimeter. Both the integral and differential heats of solution were measured. The quantitative relationships between the amount of heat released and the quantity of dissolved penicillin were established. Meanwhile, the kinetics and the half-life of the dissolution processes as well as the enthalpy of solution, the entropy of dissolution, and the free energy of dissolution were determined. The results showed that a change of the solvent from normal saline to isotonic glucose solution had little effect on the half-life of penicillin in the dissolution process, and there was no significant difference between the stabilities of penicillin in isotonic glucose solution and normal saline. Moreover, the dissolution process of penicillin in isotonic glucose solution followed the first-order kinetics. These results could provide a theoretical basis for the clinical applications of penicillin.

ℓ1-norm and entanglement in screening out braiding from Yang-Baxter equation associated with Z3 parafermion

NASA Astrophysics Data System (ADS)

Yu, Li-Wei; Ge, Mo-Lin

2017-03-01

The relationships between quantum entangled states and braid matrices have been well studied in recent years. However, most of the results are based on qubits. In this paper, we investigate the applications of 2-qutrit entanglement in the braiding associated with Z3 parafermion. The 2-qutrit entangled state | Ψ (θ) >, generated by the action of the localized unitary solution R ˘ (θ) of YBE on 2-qutrit natural basis, achieves its maximal ℓ1-norm and maximal von Neumann entropy simultaneously at θ = π / 3. Meanwhile, at θ = π / 3, the solutions of YBE reduces braid matrices, which implies the role of ℓ1-norm and entropy plays in determining real physical quantities. On the other hand, we give a new realization of 4-anyon topological basis by qutrit entangled states, then the 9 × 9 localized braid representation in 4-qutrit tensor product space (C3) ⊗ 4 is reduced to Jones representation of braiding in the 4-anyon topological basis. Hence, we conclude that the entangled states are powerful tools in analysing the characteristics of braiding and R ˘ -matrix.

Novel approach for tomographic reconstruction of gas concentration distributions in air: Use of smooth basis functions and simulated annealing

NASA Astrophysics Data System (ADS)

Drescher, A. C.; Gadgil, A. J.; Price, P. N.; Nazaroff, W. W.

Optical remote sensing and iterative computed tomography (CT) can be applied to measure the spatial distribution of gaseous pollutant concentrations. We conducted chamber experiments to test this combination of techniques using an open path Fourier transform infrared spectrometer (OP-FTIR) and a standard algebraic reconstruction technique (ART). Although ART converged to solutions that showed excellent agreement with the measured ray-integral concentrations, the solutions were inconsistent with simultaneously gathered point-sample concentration measurements. A new CT method was developed that combines (1) the superposition of bivariate Gaussians to represent the concentration distribution and (2) a simulated annealing minimization routine to find the parameters of the Gaussian basis functions that result in the best fit to the ray-integral concentration data. This method, named smooth basis function minimization (SBFM), generated reconstructions that agreed well, both qualitatively and quantitatively, with the concentration profiles generated from point sampling. We present an analysis of two sets of experimental data that compares the performance of ART and SBFM. We conclude that SBFM is a superior CT reconstruction method for practical indoor and outdoor air monitoring applications.

Compressed modes for variational problems in mathematical physics and compactly supported multiresolution basis for the Laplace operator

NASA Astrophysics Data System (ADS)

Ozolins, Vidvuds; Lai, Rongjie; Caflisch, Russel; Osher, Stanley

2014-03-01

We will describe a general formalism for obtaining spatially localized (``sparse'') solutions to a class of problems in mathematical physics, which can be recast as variational optimization problems, such as the important case of Schrödinger's equation in quantum mechanics. Sparsity is achieved by adding an L1 regularization term to the variational principle, which is shown to yield solutions with compact support (``compressed modes''). Linear combinations of these modes approximate the eigenvalue spectrum and eigenfunctions in a systematically improvable manner, and the localization properties of compressed modes make them an attractive choice for use with efficient numerical algorithms that scale linearly with the problem size. In addition, we introduce an L1 regularized variational framework for developing a spatially localized basis, compressed plane waves (CPWs), that spans the eigenspace of a differential operator, for instance, the Laplace operator. Our approach generalizes the concept of plane waves to an orthogonal real-space basis with multiresolution capabilities. Supported by NSF Award DMR-1106024 (VO), DOE Contract No. DE-FG02-05ER25710 (RC) and ONR Grant No. N00014-11-1-719 (SO).

Contributions au probleme d'affectation des types d'avion

NASA Astrophysics Data System (ADS)

Belanger, Nicolas

In this thesis, we approach the problem of assigning aircraft types to flights (what is called aircraft fleet assignment) in a strategic planning context. The literature mentions many studies considering this problem on a daily flight schedule basis, but the proposed models do no allow to consider many elements that are either necessary to assure the practical feasibility of the solutions, or relevant to get more beneficial solutions. After describing the practical context of the problem (Chapter 1) and presenting the literature on the subject (Chapter 2), we propose new models and solution approaches to improve the quality of' the solutions obtained. The general scheme of the thesis is presented in Chapter 3. We summarize here the models and solution approaches that we propose; and present the main elements of our conclusions. First, in Chapter 4, we consider the problem of aircraft fleet Assignment over a weekly flight schedule, integrating into the objective an homogeneity factor for driving the choice of the aircraft types for the flights with the same flight number over the week. We present an integer linear model based on a time-space multicommodity network. This model includes, among others, decision variables relative to the aircraft type assigned to each flight and to the dominant aircraft type assigned to each flight number. We present in Chapter 5 the results of a research project made in collaboration with Air Canada within a consulting contract. The project aimed at analyzing the relevance for the planners of using an optimization software to help them to first identify non profitable flight legs in the network, and second to efficiently establish the aircraft fleet assignment. In this chapter, we propose an iterative approach to take into account the fact that the passenger demand is not known on a leg basis, but rather on an origin-destination and departure time basis. Finally, in Chapter 6, we propose a model and a solution approach that aim at solving the fleet assignment problem over a periodic schedule in the case where there is a flexibility on the flight departure times and the fleet size must be minimized. Moreover, the objective of this model includes the impact on the passenger demand for each flight of the variation of the flight departure times and the closing of the departure times of consecutive flights connecting the same pairs of stations. (Abstract shortened by UMI.)

Weak solution concept and Galerkin's matrix for the exterior of an oblate ellipsoid of revolution in the representation of the Earth's gravity potential by buried masses

NASA Astrophysics Data System (ADS)

Holota, Petr; Nesvadba, Otakar

2017-04-01

The paper is motivated by the role of boundary value problems in Earth's gravity field studies. The discussion focuses on Neumann's problem formulated for the exterior of an oblate ellipsoid of revolution as this is considered a basis for an iteration solution of the linear gravimetric boundary value problem in the determination of the disturbing potential. The approach follows the concept of the weak solution and Galerkin's approximations are applied. This means that the solution of the problem is approximated by linear combinations of basis functions with scalar coefficients. The construction of Galerkin's matrix for basis functions generated by elementary potentials (point masses) is discussed. Ellipsoidal harmonics are used as a natural tool and the elementary potentials are expressed by means of series of ellipsoidal harmonics. The problem, however, is the summation of the series that represent the entries of Galerkin's matrix. It is difficult to reduce the number of summation indices since in the ellipsoidal case there is no analogue to the addition theorem known for spherical harmonics. Therefore, the straightforward application of series of ellipsoidal harmonics is complemented by deeper relations contained in the theory of ordinary differential equations of second order and in the theory of Legendre's functions. Subsequently, also hypergeometric functions and series are used. Moreover, within some approximations the entries are split into parts. Some of the resulting series may be summed relatively easily, apart from technical tricks. For the remaining series the summation was converted to elliptic integrals. The approach made it possible to deduce a closed (though approximate) form representation of the entries in Galerkin's matrix. The result rests on concepts and methods of mathematical analysis. In the paper it is confronted with a direct numerical approach applied for the implementation of Legendre's functions. The computation of the entries is more demanding in this case, but conceptually it avoids approximations. Finally, some specific features associated with function bases generated by elementary potentials in case the ellipsoidal solution domain are illustrated and discussed.

Incomplete Gröbner basis as a preconditioner for polynomial systems

NASA Astrophysics Data System (ADS)

Sun, Yang; Tao, Yu-Hui; Bai, Feng-Shan

2009-04-01

Precondition plays a critical role in the numerical methods for large and sparse linear systems. It is also true for nonlinear algebraic systems. In this paper incomplete Gröbner basis (IGB) is proposed as a preconditioner of homotopy methods for polynomial systems of equations, which transforms a deficient system into a system with the same finite solutions, but smaller degree. The reduced system can thus be solved faster. Numerical results show the efficiency of the preconditioner.

Neuroanatomical basis for recognition primed decision making.

PubMed

Hudson, Darren

2013-01-01

Effective decision making under time constraints is often overlooked in medical decision making. The recognition primed decision making (RPDM) model was developed by Gary Klein based on previous recognized situations to develop a satisfactory solution to the current problem. Bayes Theorem is the most popular decision making model in medicine but is limited by the need for adequate time to consider all probabilities. Unlike other decision making models, there is a potential neurobiological basis for RPDM. This model has significant implication for health informatics and medical education.

A Novel Consensus-Based Particle Swarm Optimization-Assisted Trust-Tech Methodology for Large-Scale Global Optimization.

PubMed

Zhang, Yong-Feng; Chiang, Hsiao-Dong

2017-09-01

A novel three-stage methodology, termed the "consensus-based particle swarm optimization (PSO)-assisted Trust-Tech methodology," to find global optimal solutions for nonlinear optimization problems is presented. It is composed of Trust-Tech methods, consensus-based PSO, and local optimization methods that are integrated to compute a set of high-quality local optimal solutions that can contain the global optimal solution. The proposed methodology compares very favorably with several recently developed PSO algorithms based on a set of small-dimension benchmark optimization problems and 20 large-dimension test functions from the CEC 2010 competition. The analytical basis for the proposed methodology is also provided. Experimental results demonstrate that the proposed methodology can rapidly obtain high-quality optimal solutions that can contain the global optimal solution. The scalability of the proposed methodology is promising.

The Exact Solution for Linear Thermoelastic Axisymmetric Deformations of Generally Laminated Circular Cylindrical Shells

NASA Technical Reports Server (NTRS)

Nemeth, Michael P.; Schultz, Marc R.

2012-01-01

A detailed exact solution is presented for laminated-composite circular cylinders with general wall construction and that undergo axisymmetric deformations. The overall solution is formulated in a general, systematic way and is based on the solution of a single fourth-order, nonhomogeneous ordinary differential equation with constant coefficients in which the radial displacement is the dependent variable. Moreover, the effects of general anisotropy are included and positive-definiteness of the strain energy is used to define uniquely the form of the basis functions spanning the solution space of the ordinary differential equation. Loading conditions are considered that include axisymmetric edge loads, surface tractions, and temperature fields. Likewise, all possible axisymmetric boundary conditions are considered. Results are presented for five examples that demonstrate a wide range of behavior for specially orthotropic and fully anisotropic cylinders.

A stationary bulk planar ideal flow solution for the double shearing model

NASA Astrophysics Data System (ADS)

Lyamina, E. A.; Kalenova, N. V.; Date, P. P.

2018-04-01

This paper provides a general ideal flow solution for the double shearing model of pressure-dependent plasticity. This new solution is restricted to a special class of stationary planar flows. A distinguished feature of this class of solutions is that one family of characteristic lines is straight. The solution is analytic. The mapping between Cartesian and principal lines based coordinate systems is given in parametric form with characteristic coordinates being the parameters. A simple relation that connects the scale factor for one family of coordinate curves of the principal lines based coordinate system and the magnitude of velocity is derived. The original ideal flow theory is widely used as the basis for inverse methods for the preliminary design of metal forming processes driven by minimum plastic work. The new theory extends this area of application to granular materials.

Driving into the Sunset: Supporting Cognitive Functioning in Older Drivers

PubMed Central

Young, Mark S.; Bunce, David

2011-01-01

The rise in the aging driver population presents society with a significant challenge—how to maintain safety and mobility on the roads. On the one hand, older drivers pose a higher risk of an at-fault accident on a mile-for-mile basis; on the other hand, independent mobility is a significant marker of quality of life in aging. In this paper, we review the respective literatures on cognitive neuropsychology and ergonomics to suggest a previously unexplored synergy between these two fields. We argue that this conceptual overlap can form the basis for future solutions to what has been called “the older driver problem.” Such solutions could be found in a range of emerging driver assistance technologies offered by vehicle manufacturers, which have the potential to compensate for the specific cognitive decrements associated with aging that are related to driving. PMID:21748014

On the flow of a compressible fluid by the hodograph method I : unification and extension of present-day results

NASA Technical Reports Server (NTRS)

Garrick, I E; Kaplan, Carl

1944-01-01

Elementary basic solutions of the equations of motion of a compressible fluid in the hodograph variables are developed and used to provide a basis for comparison, in the form of velocity correction formulas, of corresponding compressible and incompressible flows. The known approximate results of Chaplygin, Von Karman and Tsien, Temple and Yarwood, and Prandtl and Glauert are unified by means of the analysis of the present paper. Two new types of approximations, obtained from the basic solutions, are introduced; they possess certain desirable features of the other approximations and appear preferable as a basis for extrapolation into the range of high stream Mach numbers and large disturbances to the main stream. Tables and figures giving velocity and pressure-coefficient correction factors are included in order to facilitate the practical application of the results.

Simulation and prediction of the thuringiensin abiotic degradation processes in aqueous solution by a radius basis function neural network model.

PubMed

Zhou, Jingwen; Xu, Zhenghong; Chen, Shouwen

2013-04-01

The thuringiensin abiotic degradation processes in aqueous solution under different conditions, with a pH range of 5.0-9.0 and a temperature range of 10-40°C, were systematically investigated by an exponential decay model and a radius basis function (RBF) neural network model, respectively. The half-lives of thuringiensin calculated by the exponential decay model ranged from 2.72 d to 16.19 d under the different conditions mentioned above. Furthermore, an RBF model with accuracy of 0.1 and SPREAD value 5 was employed to model the degradation processes. The results showed that the model could simulate and predict the degradation processes well. Both the half-lives and the prediction data showed that thuringiensin was an easily degradable antibiotic, which could be an important factor in the evaluation of its safety. Copyright © 2012 Elsevier Ltd. All rights reserved.

The dimension of attractors underlying periodic turbulent Poiseuille flow

NASA Technical Reports Server (NTRS)

Keefe, Laurence; Moin, Parviz; Kim, John

1992-01-01

A lower bound on the Liapunov dimenison, D-lambda, of the attractor underlying turbulent, periodic Poiseuille flow at a pressure-gradient Reynolds number of 3200 is calculated, on the basis of a coarse-grained (16x33x8) numerical solution, to be approximately 352. Comparison of Liapunov exponent spectra from this and a higher-resolution (16x33x16) simulation on the same spatial domain shows these spectra to have a universal shape when properly scaled. On the basis of these scaling properties, and a partial exponent spectrum from a still higher-resolution (32x33x32) simulation, it is argued that the actual dimension of the attractor underlying motion of the given computational domain is approximately 780. It is suggested that this periodic turbulent shear flow is deterministic chaos, and that a strange attractor does underly solutions to the Navier-Stokes equations in such flows.

Higher Order Bases in a 2D Hybrid BEM/FEM Formulation

NASA Technical Reports Server (NTRS)

Fink, Patrick W.; Wilton, Donald R.

2002-01-01

The advantages of using higher order, interpolatory basis functions are examined in the analysis of transverse electric (TE) plane wave scattering by homogeneous, dielectric cylinders. A boundary-element/finite-element (BEM/FEM) hybrid formulation is employed in which the interior dielectric region is modeled with the vector Helmholtz equation, and a radiation boundary condition is supplied by an Electric Field Integral Equation (EFIE). An efficient method of handling the singular self-term arising in the EFIE is presented. The iterative solution of the partially dense system of equations is obtained using the Quasi-Minimal Residual (QMR) algorithm with an Incomplete LU Threshold (ILUT) preconditioner. Numerical results are shown for the case of an incident wave impinging upon a square dielectric cylinder. The convergence of the solution is shown versus the number of unknowns as a function of the completeness order of the basis functions.

Incentive or Habit Learning in Amphibians?

PubMed Central

Muzio, Rubén N.; Pistone Creydt, Virginia; Iurman, Mariana; Rinaldi, Mauro A.; Sirani, Bruno; Papini, Mauricio R.

2011-01-01

Toads (Rhinella arenarum) received training with a novel incentive procedure involving access to solutions of different NaCl concentrations. In Experiment 1, instrumental behavior and weight variation data confirmed that such solutions yield incentive values ranging from appetitive (deionized water, DW, leading to weight gain), to neutral (300 mM slightly hypertonic solution, leading to no net weight gain or loss), and aversive (800 mM highly hypertonic solution leading to weight loss). In Experiment 2, a downshift from DW to a 300 mM solution or an upshift from a 300 mM solution to DW led to a gradual adjustment in instrumental behavior. In Experiment 3, extinction was similar after acquisition with access to only DW or with a random mixture of DW and 300 mM. In Experiment 4, a downshift from DW to 225, 212, or 200 mM solutions led again to gradual adjustments. These findings add to a growing body of comparative evidence suggesting that amphibians adjust to incentive shifts on the basis of habit formation and reorganization. PMID:22087217

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.

Groundwater flow to a horizontal or slanted well in an unconfined aquifer

NASA Astrophysics Data System (ADS)

Zhan, Hongbin; Zlotnik, Vitaly A.

2002-07-01

New semianalytical solutions for evaluation of the drawdown near horizontal and slanted wells with finite length screens in unconfined aquifers are presented. These fully three-dimensional solutions consider instantaneous drainage or delayed yield and aquifer anisotropy. As a basis, solution for the drawdown created by a point source in a uniform anisotropic unconfined aquifer is derived in Laplace domain. Using superposition, the point source solution is extended to the cases of the horizontal and slanted wells. The previous solutions for vertical wells can be described as a special case of the new solutions. Numerical Laplace inversion allows effective evaluation of the drawdown in real time. Examples illustrate the effects of well geometry and the aquifer parameters on drawdown. Results can be used to generate type curves from observations in piezometers and partially or fully penetrating observation wells. The proposed solutions and software are useful for the parameter identification, design of remediation systems, drainage, and mine dewatering.

[Flexible ENT endoscopy--video technic].

PubMed

Rasinger, G A; Horak, F

1985-02-01

This study discusses the solutions to the problem of documenting moving processes in the field of otolaryngology. A flexible bronchoscope and video equipment connected to it are presented as a specific solution of the problem, with ample of observations. A technical comparison is used as the basis for a discussion of the pros and cons of the video and film techniques. A successful arrangement of examination facilities illustrates the future of flexible-endoscope techniques in the field of otolaryngology.

Process optimization electrospinning fibrous material based on polyhydroxybutyrate

NASA Astrophysics Data System (ADS)

Olkhov, A. A.; Tyubaeva, P. M.; Staroverova, O. V.; Mastalygina, E. E.; Popov, A. A.; Ischenko, A. A.; Iordanskii, A. L.

2016-05-01

The article analyzes the influence of the main technological parameters of electrostatic spinning on the morphology and properties of ultrathin fibers on the basis of polyhydroxybutyrate. It is found that the electric conductivity and viscosity of the spinning solution affects the process of forming fibers macrostructure. The fiber-based materials PHB lets control geometry and optimize the viscosity and conductivity of a spinning solution. The resulting fibers have found use in medicine, particularly in the construction elements musculoskeletal.

Calculation of Moment Matrix Elements for Bilinear Quadrilaterals and Higher-Order Basis Functions

DTIC Science & Technology

2016-01-06

methods are known as boundary integral equation (BIE) methods and the present study falls into this category. The numerical solution of the BIE is...iterated integrals. The inner integral involves the product of the free-space Green’s function for the Helmholtz equation multiplied by an appropriate...Website: http://www.wipl-d.com/ 5. Y. Zhang and T. K. Sarkar, Parallel Solution of Integral Equation -Based EM Problems in the Frequency Domain. New

A comparative study of the processes of generation of singlet oxygen upon irradiation of aqueous preparations on the basis of chlorin e6 and coproporphyrin III

NASA Astrophysics Data System (ADS)

Bagrov, I. V.; Belousova, I. M.; Gorelov, S. I.; Dobrun, M. V.; Kiselev, V. M.; Kislyakov, I. M.; Kris'ko, A. V.; Kris'ko, T. K.

2017-02-01

The photosensitizing ability of an agent based on chlorin e6 (Photoditazin), which is used for photodynamic diagnosis and therapy, is compared with that of a new preparation on the basis of coproporphyrin III in the environment of a phosphate buffer and a simulated biological environment (albumin solution). The efficiency of singlet-oxygen production was estimated by EPR spectroscopy and spectroscopy in the UV and visible ranges with the use of "chemical traps" of singlet oxygen. By irradiating drugs with LED emission centered at λmax = 520 nm, we determined the quantum yield of singlet-oxygen production in a buffer solution; the obtained values are 0.60 and 0.37 for chlorine and coproporphyrin, respectively. The steady-state concentration of singlet oxygen upon irradiation of solutions of the studied photosensitizers with concentrations of 12-43 μM and the density of radiation power within the 6-96 W/cm2 region was found to be in the region of 1010-1011 molecules/cm3. It is shown that the introduction into the solution of egg albumin (0.1%) reduces the sensitizing properties of the two drugs by two to three times, while the efficiencies of the preparations with respect to singlet-oxygen production become almost identical (0.19 and 0.17).

Exact solution for the hydrogen atom confined by a dielectric continuum and the correct basis set to study many-electron atoms under similar confinements

NASA Astrophysics Data System (ADS)

Martínez-Sánchez, Michael-Adán; Aquino, Norberto; Vargas, Rubicelia; Garza, Jorge

2017-12-01

The Schrödinger equation associated to the hydrogen atom confined by a dielectric continuum is solved exactly and suggests the appropriate basis set to be used when an atom is immersed in a dielectric continuum. Exact results show that this kind of confinement spread the electron density, which is confirmed through the Shannon entropy. The basis set suggested by the exact results is similar to Slater type orbitals and it was applied on two-electron atoms, where the H- ion ejects one electron for moderate confinements for distances much larger than those commonly used to generate cavities in solvent models.

Meshless Solution of the Problem on the Static Behavior of Thin and Thick Laminated Composite Beams

NASA Astrophysics Data System (ADS)

Xiang, S.; Kang, G. W.

2018-03-01

For the first time, the static behavior of laminated composite beams is analyzed using the meshless collocation method based on a thin-plate-spline radial basis function. In the approximation of a partial differential equation by using a radial basis function, the shape parameter has an important role in ensuring the numerical accuracy. The choice of a shape parameter in the thin plate spline radial basis function is easier than in other radial basis functions. The governing differential equations are derived based on Reddy's third-order shear deformation theory. Numerical results are obtained for symmetric cross-ply laminated composite beams with simple-simple and cantilever boundary conditions under a uniform load. The results found are compared with available published ones and demonstrate the accuracy of the present method.

Accelerated solution of discrete ordinates approximation to the Boltzmann transport equation via model reduction

DOE PAGES

Tencer, John; Carlberg, Kevin; Larsen, Marvin; ...

2017-06-17

Radiation heat transfer is an important phenomenon in many physical systems of practical interest. When participating media is important, the radiative transfer equation (RTE) must be solved for the radiative intensity as a function of location, time, direction, and wavelength. In many heat-transfer applications, a quasi-steady assumption is valid, thereby removing time dependence. The dependence on wavelength is often treated through a weighted sum of gray gases (WSGG) approach. The discrete ordinates method (DOM) is one of the most common methods for approximating the angular (i.e., directional) dependence. The DOM exactly solves for the radiative intensity for a finite numbermore » of discrete ordinate directions and computes approximations to integrals over the angular space using a quadrature rule; the chosen ordinate directions correspond to the nodes of this quadrature rule. This paper applies a projection-based model-reduction approach to make high-order quadrature computationally feasible for the DOM for purely absorbing applications. First, the proposed approach constructs a reduced basis from (high-fidelity) solutions of the radiative intensity computed at a relatively small number of ordinate directions. Then, the method computes inexpensive approximations of the radiative intensity at the (remaining) quadrature points of a high-order quadrature using a reduced-order model constructed from the reduced basis. Finally, this results in a much more accurate solution than might have been achieved using only the ordinate directions used to compute the reduced basis. One- and three-dimensional test problems highlight the efficiency of the proposed method.« less

Accelerated solution of discrete ordinates approximation to the Boltzmann transport equation via model reduction

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

Tencer, John; Carlberg, Kevin; Larsen, Marvin

Radiation heat transfer is an important phenomenon in many physical systems of practical interest. When participating media is important, the radiative transfer equation (RTE) must be solved for the radiative intensity as a function of location, time, direction, and wavelength. In many heat-transfer applications, a quasi-steady assumption is valid, thereby removing time dependence. The dependence on wavelength is often treated through a weighted sum of gray gases (WSGG) approach. The discrete ordinates method (DOM) is one of the most common methods for approximating the angular (i.e., directional) dependence. The DOM exactly solves for the radiative intensity for a finite numbermore » of discrete ordinate directions and computes approximations to integrals over the angular space using a quadrature rule; the chosen ordinate directions correspond to the nodes of this quadrature rule. This paper applies a projection-based model-reduction approach to make high-order quadrature computationally feasible for the DOM for purely absorbing applications. First, the proposed approach constructs a reduced basis from (high-fidelity) solutions of the radiative intensity computed at a relatively small number of ordinate directions. Then, the method computes inexpensive approximations of the radiative intensity at the (remaining) quadrature points of a high-order quadrature using a reduced-order model constructed from the reduced basis. Finally, this results in a much more accurate solution than might have been achieved using only the ordinate directions used to compute the reduced basis. One- and three-dimensional test problems highlight the efficiency of the proposed method.« less

EEG-distributed inverse solutions for a spherical head model

NASA Astrophysics Data System (ADS)

Riera, J. J.; Fuentes, M. E.; Valdés, P. A.; Ohárriz, Y.

1998-08-01

The theoretical study of the minimum norm solution to the MEG inverse problem has been carried out in previous papers for the particular case of spherical symmetry. However, a similar study for the EEG is remarkably more difficult due to the very complicated nature of the expression relating the voltage differences on the scalp to the primary current density (PCD) even for this simple symmetry. This paper introduces the use of the electric lead field (ELF) on the dyadic formalism in the spherical coordinate system to overcome such a drawback using an expansion of the ELF in terms of longitudinal and orthogonal vector fields. This approach allows us to represent EEG Fourier coefficients on a 2-sphere in terms of a current multipole expansion. The choice of a suitable basis for the Hilbert space of the PCDs on the brain region allows the current multipole moments to be related by spatial transfer functions to the PCD spectral coefficients. Properties of the most used distributed inverse solutions are explored on the basis of these results. Also, a part of the ELF null space is completely characterized and those spherical components of the PCD which are possible silent candidates are discussed.

Propagation and stability of wavelike solutions of finite difference equations with variable coefficients

NASA Technical Reports Server (NTRS)

Giles, M. B.; Thompkins, W. T., Jr.

1985-01-01

The propagation and dissipation of wavelike solutions to finite difference equations is analyzed on the basis of an asymptotic approach in which a wave solution is expressed as a product of a complex amplitude and an oscillatory phase function whose frequency and wavenumber may also be complex. An asymptotic expansion leads to a local dispersion relation for wavenumber and frequency; the first-order terms produce an equation for the amplitude in which the local group velocity appears as the convection velocity of the amplitude. Equations for the motion of wavepackets and their interaction at boundaries are derived, and a global stability analysis is carried out.

Corridor of existence of thermodynamically consistent solution of the Ornstein-Zernike equation.

PubMed

Vorob'ev, V S; Martynov, G A

2007-07-14

We obtain the exact equation for a correction to the Ornstein-Zernike (OZ) equation based on the assumption of the uniqueness of thermodynamical functions. We show that this equation is reduced to a differential equation with one arbitrary parameter for the hard sphere model. The compressibility factor within narrow limits of this parameter variation can either coincide with one of the formulas obtained on the basis of analytical solutions of the OZ equation or assume all intermediate values lying in a corridor between these solutions. In particular, we find the value of this parameter when the thermodynamically consistent compressibility factor corresponds to the Carnahan-Stirling formula.

Embedding beyond electrostatics-The role of wave function confinement.

PubMed

Nåbo, Lina J; Olsen, Jógvan Magnus Haugaard; Holmgaard List, Nanna; Solanko, Lukasz M; Wüstner, Daniel; Kongsted, Jacob

2016-09-14

We study excited states of cholesterol in solution and show that, in this specific case, solute wave-function confinement is the main effect of the solvent. This is rationalized on the basis of the polarizable density embedding scheme, which in addition to polarizable embedding includes non-electrostatic repulsion that effectively confines the solute wave function to its cavity. We illustrate how the inclusion of non-electrostatic repulsion results in a successful identification of the intense π → π(∗) transition, which was not possible using an embedding method that only includes electrostatics. This underlines the importance of non-electrostatic repulsion in quantum-mechanical embedding-based methods.

A stability theorem for energy-balance climate models

NASA Technical Reports Server (NTRS)

Cahalan, R. F.; North, G. R.

1979-01-01

The paper treats the stability of steady-state solutions of some simple, latitude-dependent, energy-balance climate models. For north-south symmetric solutions of models with an ice-cap-type albedo feedback, and for the sum of horizontal transport and infrared radiation given by a linear operator, it is possible to prove a 'slope stability' theorem, i.e., if the local slope of the steady-state iceline latitude versus solar constant curve is positive (negative) the steady-state solution is stable (unstable). Certain rather weak restrictions on the albedo function and on the heat transport are required for the proof, and their physical basis is discussed.

Two-dimensional complex source point solutions: application to propagationally invariant beams, optical fiber modes, planar waveguides, and plasmonic devices.

PubMed

Sheppard, Colin J R; Kou, Shan S; Lin, Jiao

2014-12-01

Highly convergent beam modes in two dimensions are considered based on rigorous solutions of the scalar wave (Helmholtz) equation, using the complex source point formalism. The modes are applicable to planar waveguide or surface plasmonic structures and nearly concentric microcavity resonator modes in two dimensions. A novel solution is that of a vortex beam, where the direction of propagation is in the plane of the vortex. The modes also can be used as a basis for the cross section of propagationally invariant beams in three dimensions and bow-tie-shaped optical fiber modes.

Business intelligence and capacity planning: web-based solutions.

PubMed

James, Roger

2010-07-01

Income (activity) and expenditure (costs) form the basis of a modern hospital's 'business intelligence'. However, clinical engagement in business intelligence is patchy. This article describes the principles of business intelligence and outlines some recent developments using web-based applications.

Evaluating structures, properties and vibrational and electronic spectra of the potassium 2-isonicotinoyltrifluoroborate salt

NASA Astrophysics Data System (ADS)

Iramain, Maximiliano A.; Davies, Lilian; Brandán, Silvia Antonia

2018-07-01

The potassium 2-isonicotinoyltrifluorborate salt has been characterized by using FT-IR, FT-Raman and UV-Visible spectroscopies while its structural properties were studied by using B3LYP/6-31G* and B3LYP/6-311++G** calculations in gas and aqueous solution phases. Four conformers with CS and C1 symmetries were found in the potential energy surfaces but only one of them presents the minimum energy. Two dimeric species of this salt were also optimized in accordance to the layered architectures suggested for trifluoroborate potassium salts in the solid phase. Here, the experimental Raman bands at 796, 748 and 676 cm-1 clearly support the presence of both dimers. On the other hand, the 2-isonicotinoyltrifluorborate anion was optimized because its presence is expected in solution. Reasonable correlations were observed between the predicted FTIR, Raman and UV-visible spectra with the corresponding experimental ones. The solvation energies for the salt in aqueous solution were predicted by using both methods. Here, it is observed that the change of furane by pyridine ring generates an increase in the solvation energies of the potassium 2-isonicotinoyltrifluorborate salt in relation to potassium 3-furoyltrifluoroborate salt. The study of the charges has revealed that there is an effect of the size of the basis set on the Mulliken charges while the AIM analyses suggest that the F⋯H and O⋯K interactions are also strongly dependent of the medium and the size of the basis sets. The bond orders for the F and K atoms evidence their higher ionic characteristics in solution with both basis sets. The NBO and AIM results clearly support the higher stability of this salt in both media. The studies by using the frontier orbitals indicate that the change of furane by pyridine ring decreases the reactivity of this salt by using 6-31G* basis set but increases when the other one is employed. Another effect of change of furane by pyridine ring is observed in the increase of the f(νCdbnd O) and f(νBF3) force constants. In addition, the force fields for the salt in both media were reported together to their complete vibrational assignments and force constants by using both levels of theory.

Linear adsorption of nonionic organic compounds from water onto hydrophilic minerals: Silica and alumina

USGS Publications Warehouse

Su, Y.-H.; Zhu, Y.-G.; Sheng, G.; Chiou, C.T.

2006-01-01

To characterize the linear adsorption phenomena in aqueous nonionic organic solute-mineral systems, the adsorption isotherms of some low-molecular- weightnonpolar nonionic solutes (1,2,3-trichlorobenzene, lindane, phenanthrene, and pyrene) and polar nonionic solutes (1,3-dinitrobenzene and 2,4-dinitrotoluene) from single-and binary-solute solutions on hydrophilic silica and alumina were established. Toward this objective, the influences of temperature, ionic strength, and pH on adsorption were also determined. It is found that linear adsorption exhibits low exothermic heats and practically no adsorptive competition. The solute-solid configuration and the adsorptive force consistent with these effects were hypothesized. For nonpolar solutes, the adsorption occurs presumably by London (dispersion) forces onto a water film above the mineral surface. For polar solutes, the adsorption is also assisted by polar-group interactions. The reduced adsorptive forces of solutes with hydrophilic minerals due to physical separation by the water film and the low fractions of the water-film surface covered by solutes offer a theoretical basis for linear solute adsorption, low exothermic heats, and no adsorptive competition. The postulated adsorptive forces are supported by observations that ionic strength or pH poses no effect on the adsorption of nonpolar solutes while it exhibits a significant effect on the uptake of polar solutes. ?? 2006 American Chemical Society.

The adsorption properties of short chain alcohols and Triton X-100 mixtures at the water-air interface.

PubMed

Zdziennicka, Anna

2009-07-15

The adsorption behaviour at the water-air interface of aqueous solutions of Triton X-100 and methanol (ethanol) mixtures at constant Triton X-100 (TX-100) concentration equal to 10(-7), 10(-6), 10(-5), 10(-4), 6x10(-4) and 10(-3)M, respectively, in a wide range of alcohol concentration was investigated by surface tension measurements of solutions. The obtained values of the surface tension of aqueous solutions of "pure" methanol and ethanol and their mixtures with TX-100, as well as the values of propanol solutions and their mixtures with TX-100 as a function of alcohol concentration taken from the literature were compared with those calculated from the Szyszkowski, Connors and Fainerman and Miller equations. On the basis of this comparison it was stated that these equations can be useful for description of the solution surface tension in the wide range of alcohol concentration, but only at the concentrations of Triton X-100 corresponding to its unsaturated layer in the absence of alcohol. It was also stated that the Connors equation is more adequate for concentrated aqueous organic solutions. The measured values of the surface tension were used in the Gibbs equation to determine the surface excess concentration of Triton X-100 and alcohol. Next, on the basis of Gibbs adsorption isotherms those of Guggenheim and Adam and real adsorption isotherms were established. From the obtained adsorption isotherms it results that alcohol influences the shape of TX-100 isotherms in the whole range of alcohol and TX-100 concentration, but TX-100 influences the alcohol isotherms only at TX-100 concentration at which the saturated monolayer at the solution-air interface is formed in the absence of alcohol. This conclusion was confirmed by analysis of the composition of the surface layer in comparison to the composition of the bulk phase in the equilibrium state.

Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation.

PubMed

Manzhos, Sergei; Carrington, Tucker

2016-12-14

We demonstrate that it is possible to use basis functions that depend on curvilinear internal coordinates to compute vibrational energy levels without deriving a kinetic energy operator (KEO) and without numerically computing coefficients of a KEO. This is done by using a space-fixed KEO and computing KEO matrix elements numerically. Whenever one has an excellent basis, more accurate solutions to the Schrödinger equation can be obtained by computing the KEO, potential, and overlap matrix elements numerically. Using a Gaussian basis and bond coordinates, we compute vibrational energy levels of formaldehyde. We show, for the first time, that it is possible with a Gaussian basis to solve a six-dimensional vibrational Schrödinger equation. For the zero-point energy (ZPE) and the lowest 50 vibrational transitions of H 2 CO, we obtain a mean absolute error of less than 1 cm -1 ; with 200 000 collocation points and 40 000 basis functions, most errors are less than 0.4 cm -1 .

Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation

NASA Astrophysics Data System (ADS)

Manzhos, Sergei; Carrington, Tucker

2016-12-01

We demonstrate that it is possible to use basis functions that depend on curvilinear internal coordinates to compute vibrational energy levels without deriving a kinetic energy operator (KEO) and without numerically computing coefficients of a KEO. This is done by using a space-fixed KEO and computing KEO matrix elements numerically. Whenever one has an excellent basis, more accurate solutions to the Schrödinger equation can be obtained by computing the KEO, potential, and overlap matrix elements numerically. Using a Gaussian basis and bond coordinates, we compute vibrational energy levels of formaldehyde. We show, for the first time, that it is possible with a Gaussian basis to solve a six-dimensional vibrational Schrödinger equation. For the zero-point energy (ZPE) and the lowest 50 vibrational transitions of H2CO, we obtain a mean absolute error of less than 1 cm-1; with 200 000 collocation points and 40 000 basis functions, most errors are less than 0.4 cm-1.

Renormalization, conformal ward identities and the origin of a conformal anomaly pole

NASA Astrophysics Data System (ADS)

Corianò, Claudio; Maglio, Matteo Maria

2018-06-01

We investigate the emergence of a conformal anomaly pole in conformal field theories in the case of the TJJ correlator. We show how it comes to be generated in dimensional renormalization, using a basis of 13 form factors (the F-basis), where only one of them requires renormalization (F13), extending previous studies. We then combine recent results on the structure of the non-perturbative solutions of the conformal Ward identities (CWI's) for the TJJ in momentum space, expressed in terms of a minimal set of 4 form factors (A-basis), with the properties of the F-basis, and show how the singular behaviour of the corresponding form factors in both basis can be related. The result proves the centrality of such massless effective interactions induced by the anomaly, which have recently found realization in solid state, in the theory of topological insulators and of Weyl semimetals. This pattern is confirmed in massless abelian and nonabelian theories (QED and QCD) investigated at one-loop.

Application of matched asymptotic expansions to lunar and interplanetary trajectories. Volume 2: Derivations of second-order asymptotic boundary value solutions

NASA Technical Reports Server (NTRS)

Lancaster, J. E.

1973-01-01

Previously published asymptotic solutions for lunar and interplanetery trajectories have been modified and combined to formulate a general analytical solution to the problem of N-bodies. The earlier first-order solutions, derived by the method of matched asymptotic expansions, have been extended to second order for the purpose of obtaining increased accuracy. The complete derivation of the second-order solution, including the application of a regorous matching principle, is given. It is shown that the outer and inner expansions can be matched in a region of order mu to the alpha power, where 2/5 alpha 1/2, and mu (the moon/earth or planet/sun mass ratio) is much less than one. The second-order asymptotic solution has been used as a basis for formulating a number of analytical two-point boundary value solutions. These include earth-to-moon, one- and two-impulse moon-to-Earth, and interplanetary solutions. Each is presented as an explicit analytical solution which does not require iterative steps to satisfy the boundary conditions. The complete derivation of each solution is shown, as well as instructions for numerical evaluation. For Vol. 1, see N73-27738.

System model the processing of heterogeneous sensory information in robotized complex

NASA Astrophysics Data System (ADS)

Nikolaev, V.; Titov, V.; Syryamkin, V.

2018-05-01

Analyzed the scope and the types of robotic systems consisting of subsystems of the form "a heterogeneous sensors data processing subsystem". On the basis of the Queuing theory model is developed taking into account the unevenness of the intensity of information flow from the sensors to the subsystem of information processing. Analytical solution to assess the relationship of subsystem performance and uneven flows. The research of the obtained solution in the range of parameter values of practical interest.

Cosmic strings - A problem or a solution?

NASA Technical Reports Server (NTRS)

Bennett, David P.; Bouchet, Francois R.

1988-01-01

The most fundamental issue in the theory of cosmic strings is addressed by means of Numerical Simulations: the existence of a scaling solution. The resolution of this question will determine whether cosmic strings can form the basis of an attractive theory of galaxy formation or prove to be a cosmological disaster like magnetic monopoles or domain walls. After a brief discussion of our numerical technique, results are presented which, though still preliminary, offer the best support to date of this scaling hypothesis.

Acquisition Management for Systems-of-Systems: Exploratory Model Development and Experimentation

DTIC Science & Technology

2009-04-22

outputs of the Requirements Development and Logical Analysis processes into alternative design solutions and selects a final design solution. Decision...Analysis Provides the basis for evaluating and selecting alternatives when decisions need to be made. Implementation Yields the lowest-level system... Dependenc y Matrix 1 ⎥ ⎥ ⎥ ⎦ ⎤ ⎢ ⎢ ⎢ ⎣ ⎡ 011 100 110 2 ⎥ ⎥ ⎥ ⎦ ⎤ ⎢ ⎢ ⎢ ⎣ ⎡ 000 100 100 a) Example of SoS b) Model Structure for Example SoS

A Global Interpolation Function (GIF) boundary element code for viscous flows

NASA Technical Reports Server (NTRS)

Reddy, D. R.; Lafe, O.; Cheng, A. H-D.

1995-01-01

Using global interpolation functions (GIF's), boundary element solutions are obtained for two- and three-dimensional viscous flows. The solution is obtained in the form of a boundary integral plus a series of global basis functions. The unknown coefficients of the GIF's are determined to ensure the satisfaction of the governing equations at selected collocation points. The values of the coefficients involved in the boundary integral equations are determined by enforcing the boundary conditions. Both primitive variable and vorticity-velocity formulations are examined.

Study on the surface tensions of MDEA-methanol aqueous solutions

NASA Astrophysics Data System (ADS)

Wang, S. Q.; Wang, L. M.; Wang, F.; Fu, D.

2017-03-01

The surface tensions (γ) of N-methyldiethanolamine (MDEA)-methanol (MeOH) aqueous solutions were measured by using an automatic surface tension-meter (BZY-1). The temperature ranged from 303.2K to 323.2K. The mass fractions of MeOH and MDEA respectively ranged from 0.05 to 0.15 and 0.2 to 0.4. On the basis of the experimental measurement, the effects of temperature and mass fraction of MDEA and MeOH on surface tensions were analyzed.

Using trees to compute approximate solutions to ordinary differential equations exactly

NASA Technical Reports Server (NTRS)

Grossman, Robert

1991-01-01

Some recent work is reviewed which relates families of trees to symbolic algorithms for the exact computation of series which approximate solutions of ordinary differential equations. It turns out that the vector space whose basis is the set of finite, rooted trees carries a natural multiplication related to the composition of differential operators, making the space of trees an algebra. This algebraic structure can be exploited to yield a variety of algorithms for manipulating vector fields and the series and algebras they generate.

Dynamics of atom-field entanglement for Tavis-Cummings models

NASA Astrophysics Data System (ADS)

Bashkirov, Eugene K.

2018-04-01

An exact solution of the problem of two-atom one- and two-mode Jaynes-Cummings model with intensity- dependent coupling is presented. Asymptotic solutions for system state vectors are obtained in the approximation of large initial coherent fields. The atom-field entanglement is investigated on the basis of the reduced atomic entropy dynamics. The possibility of the system being initially in a pure disentangled state to revive into this state during the evolution process for both models is shown. Conditions and times of disentanglement are derived.

GRACE L1b inversion through a self-consistent modified radial basis function approach

NASA Astrophysics Data System (ADS)

Yang, Fan; Kusche, Juergen; Rietbroek, Roelof; Eicker, Annette

2016-04-01

Implementing a regional geopotential representation such as mascons or, more general, RBFs (radial basis functions) has been widely accepted as an efficient and flexible approach to recover the gravity field from GRACE (Gravity Recovery and Climate Experiment), especially at higher latitude region like Greenland. This is since RBFs allow for regionally specific regularizations over areas which have sufficient and dense GRACE observations. Although existing RBF solutions show a better resolution than classical spherical harmonic solutions, the applied regularizations cause spatial leakage which should be carefully dealt with. It has been shown that leakage is a main error source which leads to an evident underestimation of yearly trend of ice-melting over Greenland. Unlike some popular post-processing techniques to mitigate leakage signals, this study, for the first time, attempts to reduce the leakage directly in the GRACE L1b inversion by constructing an innovative modified (MRBF) basis in place of the standard RBFs to retrieve a more realistic temporal gravity signal along the coastline. Our point of departure is that the surface mass loading associated with standard RBF is smooth but disregards physical consistency between continental mass and passive ocean response. In this contribution, based on earlier work by Clarke et al.(2007), a physically self-consistent MRBF representation is constructed from standard RBFs, with the help of the sea level equation: for a given standard RBF basis, the corresponding MRBF basis is first obtained by keeping the surface load over the continent unchanged, but imposing global mass conservation and equilibrium response of the oceans. Then, the updated set of MRBFs as well as standard RBFs are individually employed as the basis function to determine the temporal gravity field from GRACE L1b data. In this way, in the MRBF GRACE solution, the passive (e.g. ice melting and land hydrology response) sea level is automatically separated from ocean dynamic effects, and our hypothesis is that in this way we improve the partitioning of the GRACE signals into land and ocean contributions along the coastline. In particular, we inspect the ice-melting over Greenland from real GRACE data, and we evaluate the ability of the MRBF approach to recover true mass variations along the coastline. Finally, using independent measurements from multiple techniques including GPS vertical motion and altimetry, a validation will be presented to quantify to what extent it is possible to reduce the leakage through the MRBF approach.

Construction of Orthonormal Wavelets Using Symbolic Algebraic Methods

NASA Astrophysics Data System (ADS)

Černá, Dana; Finěk, Václav

2009-09-01

Our contribution is concerned with the solution of nonlinear algebraic equations systems arising from the computation of scaling coefficients of orthonormal wavelets with compact support. Specifically Daubechies wavelets, symmlets, coiflets, and generalized coiflets. These wavelets are defined as a solution of equation systems which are partly linear and partly nonlinear. The idea of presented methods consists in replacing those equations for scaling coefficients by equations for scaling moments. It enables us to eliminate some quadratic conditions in the original system and then simplify it. The simplified system is solved with the aid of the Gröbner basis method. The advantage of our approach is that in some cases, it provides all possible solutions and these solutions can be computed to arbitrary precision. For small systems, we are even able to find explicit solutions. The computation was carried out by symbolic algebra software Maple.

Thermodynamic Study of Solid-Liquid Equilibrium in NaCl-NaBr-H2O System at 288.15 K

NASA Astrophysics Data System (ADS)

Li, Dan; Meng, Ling-zong; Deng, Tian-long; Guo, Ya-fei; Fu, Qing-Tao

2018-06-01

The solubility data, composition of the solid solution and refractive indices of the NaCl-NaBr-H2O system at 288.15 K were studied with the isothermal equilibrium dissolution method. The solubility diagram and refractive index diagram of this system were plotted at 288.15 K. The solubility diagram consists of two crystallization zones for solid solution Na(Cl,Br) · 2H2O and Na(Cl,Br), one invariant points cosaturated with two solid solution and two univariant solubility isothermal curves. On the basis of Pitzer and Harvie-Weare (HW) chemical models, the composition equations and solubility equilibrium constant equations of the solid solutions at 288.15 K were acquired using the solubility data, the composition of solid solutions, and binary Pitzer parameters. The solubilities calculated using the new method combining the equations are in good agreement with the experimental data.

A mixed-mode crack analysis of isotropic solids using conservation laws of elasticity

NASA Technical Reports Server (NTRS)

Yau, J. F.; Wang, S. S.; Corten, H. T.

1980-01-01

A simple and convenient method of analysis for studying two-dimensional mixed-mode crack problems is presented. The analysis is formulated on the basis of conservation laws of elasticity and of fundamental relationships in fracture mechanics. The problem is reduced to the determination of mixed-mode stress-intensity factor solutions in terms of conservation integrals involving known auxiliary solutions. One of the salient features of the present analysis is that the stress-intensity solutions can be determined directly by using information extracted in the far field. Several examples with solutions available in the literature are solved to examine the accuracy and other characteristics of the current approach. This method is demonstrated to be superior in its numerical simplicity and computational efficiency to other approaches. Solutions of more complicated and practical engineering fracture problems dealing with the crack emanating from a circular hole are presented also to illustrate the capacity of this method

Observed changes in the Earth's dynamic oblateness from GRACE data and geophysical models.

PubMed

Sun, Y; Ditmar, P; Riva, R

A new methodology is proposed to estimate changes in the Earth's dynamic oblateness ([Formula: see text] or equivalently, [Formula: see text]) on a monthly basis. The algorithm uses monthly Gravity Recovery and Climate Experiment (GRACE) gravity solutions, an ocean bottom pressure model and a glacial isostatic adjustment (GIA) model. The resulting time series agree remarkably well with a solution based on satellite laser ranging (SLR) data. Seasonal variations of the obtained time series show little sensitivity to the choice of GRACE solutions. Reducing signal leakage in coastal areas when dealing with GRACE data and accounting for self-attraction and loading effects when dealing with water redistribution in the ocean is crucial in achieving close agreement with the SLR-based solution in terms of de-trended solutions. The obtained trend estimates, on the other hand, may be less accurate due to their dependence on the GIA models, which still carry large uncertainties.

Thermo-solutal growth of an anisotropic dendrite with six-fold symmetry

NASA Astrophysics Data System (ADS)

Alexandrov, D. V.; Galenko, P. K.

2018-03-01

A stable growth of dendritic crystal with the six-fold crystalline anisotropy is analyzed in a binary nonisothermal mixture. A selection criterion representing a relationship between the dendrite tip velocity and its tip diameter is derived on the basis of morphological stability analysis and solvability theory. A complete set of nonlinear equations, consisting of the selection criterion and undercooling balance condition, which determines implicit dependencies of the dendrite tip velocity and tip diameter as functions of the total undercooling, is formulated. Exact analytical solutions of these nonlinear equations are found in a parametric form. Asymptotic solutions describing the crystal growth at small Péclet numbers are determined. Theoretical predictions are compared with experimental data obtained for ice dendrites growing in binary water-ethylenglycol solutions as well as in pure water.

Generalizations of the Toda molecule

NASA Astrophysics Data System (ADS)

Van Velthoven, W. P. G.; Bais, F. A.

1986-12-01

Finite-energy monopole solutions are constructed for the self-dual equations with spherical symmetry in an arbitrary integer graded Lie algebra. The constraint of spherical symmetry in a complex noncoordinate basis leads to a dimensional reduction. The resulting two-dimensional ( r, t) equations are of second order and furnish new generalizations of the Toda molecule equations. These are then solved by a technique which is due to Leznov and Saveliev. For time-independent solutions a further reduction is made, leading to an ansatz for all SU(2) embeddings of the Lie algebra. The regularity condition at the origin for the solutions, needed to ensure finite energy, is also solved for a special class of nonmaximal embeddings. Explicit solutions are given for the groups SU(2), SO(4), Sp(4) and SU(4).

Field effects in graphene in an interface contact with aqueous solutions of acetic acid and potassium hydroxide

NASA Astrophysics Data System (ADS)

Butko, A. V.; Butko, V. Yu.; Lebedev, S. P.; Lebedev, A. A.; Kumzerov, Yu. A.

2017-10-01

For the creation of new promising chemical sensors, it is very important to study the influence of the interface between graphene and aqueous solutions of acids and alkalis on the transistor characteristics of graphene. Transistor structures on the basis of graphene grown by thermal decomposition of silicon carbide were created and studied. For the interface of graphene with aqueous solutions of acetic acid and potassium hydroxide in the transistor geometry, with a variation in the gate-to-source voltage, the field effect corresponding to the hole type of charge carriers in graphene was observed. It is established that an increase in the concentration of molecular ions in these solutions leads to an increase in the dependence of the resistance of the transistor on the gate voltage.

Crustal Dynamics Project data analysis, 1990

NASA Technical Reports Server (NTRS)

Caprette, D. S.; Ma, C.; Ryan, J. W.

1990-01-01

The Goddard Very Long Baseline Interferometry (VLBI) group reports the results of analyzing 1073 Mark 3 data sets acquired from fixed and mobile observing sites through the end of 1989 and available to the Crustal Dynamics Project. Two large solutions, GLB656 and GLB657, were used to establish a VLBI reference frame with an origin coincident with the ITRF89. Another large solution, GLB658, was used to obtain Earth rotation parameters, nutation offsets, and global source positions. Site velocities were obtained from another large solution, GLB659. A fifth large solution, GLB660, was used to obtain baseline evolution. Site positions are tabulated on a yearly basis from 1979 through 1992. Site velocities are presented in both Cartesian and topocentric coordinates. The results include 76 sources, 80 sites, and 422 baselines.

The Cultural Basis for Our Environmental Crisis

ERIC Educational Resources Information Center

Moncrief, Lewis W.

1970-01-01

Pollution is seen as prevalent throughout man's history and currently accentuated by democracy, industrialization, and capitalism. Faith in technology, lack of decisive response by social institutions, and absence of personal moral direction mediate against rapid solution of the environmental crisis. (JM)

On the Flow of a Compressible Fluid by the Hodograph Method. II - Fundamental Set of Particular Flow Solutions of the Chaplygin Differential Equation

NASA Technical Reports Server (NTRS)

Garrick, I. E.; Kaplan, Carl

1944-01-01

The differential equation of Chaplygin's jet problem is utilized to give a systematic development of particular solutions of the hodograph flow equations, which extends the treatment of Chaplygin into the supersonic range and completes the set of particular solutions. The particular solutions serve to place on a reasonable basis the use of velocity correction formulas for the comparison of incompressible and compressible flows. It is shown that the geometric-mean type of velocity correction formula introduced in part I has significance as an over-all type of approximation in the subsonic range. A brief review of general conditions limiting the potential flow of an adiabatic compressible fluid is given and application is made to the particular solutions, yielding conditions for the existence of singular loci in the supersonic range. The combining of particular solutions in accordance with prescribed boundary flow conditions is not treated in the present paper.

A complete analytical solution for the inverse instantaneous kinematics of a spherical-revolute-spherical (7R) redundant manipulator

NASA Technical Reports Server (NTRS)

Podhorodeski, R. P.; Fenton, R. G.; Goldenberg, A. A.

1989-01-01

Using a method based upon resolving joint velocities using reciprocal screw quantities, compact analytical expressions are generated for the inverse solution of the joint rates of a seven revolute (spherical-revolute-spherical) manipulator. The method uses a sequential decomposition of screw coordinates to identify reciprocal screw quantities used in the resolution of a particular joint rate solution, and also to identify a Jacobian null-space basis used for the direct solution of optimal joint rates. The results of the screw decomposition are used to study special configurations of the manipulator, generating expressions for the inverse velocity solution for all non-singular configurations of the manipulator, and identifying singular configurations and their characteristics. Two functions are therefore served: a new general method for the solution of the inverse velocity problem is presented; and complete analytical expressions are derived for the resolution of the joint rates of a seven degree of freedom manipulator useful for telerobotic and industrial robotic application.

Geometric model of pseudo-distance measurement in satellite location systems

NASA Astrophysics Data System (ADS)

Panchuk, K. L.; Lyashkov, A. A.; Lyubchinov, E. V.

2018-04-01

The existing mathematical model of pseudo-distance measurement in satellite location systems does not provide a precise solution of the problem, but rather an approximate one. The existence of such inaccuracy, as well as bias in measurement of distance from satellite to receiver, results in inaccuracy level of several meters. Thereupon, relevance of refinement of the current mathematical model becomes obvious. The solution of the system of quadratic equations used in the current mathematical model is based on linearization. The objective of the paper is refinement of current mathematical model and derivation of analytical solution of the system of equations on its basis. In order to attain the objective, geometric analysis is performed; geometric interpretation of the equations is given. As a result, an equivalent system of equations, which allows analytical solution, is derived. An example of analytical solution implementation is presented. Application of analytical solution algorithm to the problem of pseudo-distance measurement in satellite location systems allows to improve the accuracy such measurements.

Resilient Control Systems Practical Metrics Basis for Defining Mission Impact

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

Craig G. Rieger

"Resilience” describes how systems operate at an acceptable level of normalcy despite disturbances or threats. In this paper we first consider the cognitive, cyber-physical interdependencies inherent in critical infrastructure systems and how resilience differs from reliability to mitigate these risks. Terminology and metrics basis are provided to integrate the cognitive, cyber-physical aspects that should be considered when defining solutions for resilience. A practical approach is taken to roll this metrics basis up to system integrity and business case metrics that establish “proper operation” and “impact.” A notional chemical processing plant is the use case for demonstrating how the system integritymore » metrics can be applied to establish performance, and« less

Development of a structured approach for decomposition of complex systems on a functional basis

NASA Astrophysics Data System (ADS)

Yildirim, Unal; Felician Campean, I.

2014-07-01

The purpose of this paper is to present the System State Flow Diagram (SSFD) as a structured and coherent methodology to decompose a complex system on a solution- independent functional basis. The paper starts by reviewing common function modelling frameworks in literature and discusses practical requirements of the SSFD in the context of the current literature and current approaches in industry. The proposed methodology is illustrated through the analysis of a case study: design analysis of a generic Bread Toasting System (BTS).

Approximating a retarded-advanced differential equation that models human phonation

NASA Astrophysics Data System (ADS)

Teodoro, M. Filomena

2017-11-01

In [1, 2, 3] we have got the numerical solution of a linear mixed type functional differential equation (MTFDE) introduced initially in [4], considering the autonomous and non-autonomous case by collocation, least squares and finite element methods considering B-splines basis set. The present work introduces a numerical scheme using least squares method (LSM) and Gaussian basis functions to solve numerically a nonlinear mixed type equation with symmetric delay and advance which models human phonation. The preliminary results are promising. We obtain an accuracy comparable with the previous results.

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.

Solutions to Some Nonlinear Equations from Nonmetric Data.

ERIC Educational Resources Information Center

Rule, Stanley J.

1979-01-01

A method to provide estimates of parameters of specified nonlinear equations from ordinal data generated from a crossed design is presented. The statistical basis for the method, called NOPE (nonmetric parameter estimation), as well as examples using artifical data, are presented. (Author/JKS)

The Cooperative Infiltration of Science Education.

ERIC Educational Resources Information Center

Beder, Sharon

1998-01-01

Argues that educational materials produced by corporations and industry associations tend to give a corporate view of environmental problems, often casting doubt on the scientific basis for environmental regulation and promoting superficial solutions that have minimal impact on their operations. Contains 30 references. (Author/DDR)

Wavelet-based analysis of transient electromagnetic wave propagation in photonic crystals.

PubMed

Shifman, Yair; Leviatan, Yehuda

2004-03-01

Photonic crystals and optical bandgap structures, which facilitate high-precision control of electromagnetic-field propagation, are gaining ever-increasing attention in both scientific and commercial applications. One common photonic device is the distributed Bragg reflector (DBR), which exhibits high reflectivity at certain frequencies. Analysis of the transient interaction of an electromagnetic pulse with such a device can be formulated in terms of the time-domain volume integral equation and, in turn, solved numerically with the method of moments. Owing to the frequency-dependent reflectivity of such devices, the extent of field penetration into deep layers of the device will be different depending on the frequency content of the impinging pulse. We show how this phenomenon can be exploited to reduce the number of basis functions needed for the solution. To this end, we use spatiotemporal wavelet basis functions, which possess the multiresolution property in both spatial and temporal domains. To select the dominant functions in the solution, we use an iterative impedance matrix compression (IMC) procedure, which gradually constructs and solves a compressed version of the matrix equation until the desired degree of accuracy has been achieved. Results show that when the electromagnetic pulse is reflected, the transient IMC omits basis functions defined over the last layers of the DBR, as anticipated.

A model and variance reduction method for computing statistical outputs of stochastic elliptic partial differential equations

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

Vidal-Codina, F., E-mail: fvidal@mit.edu; Nguyen, N.C., E-mail: cuongng@mit.edu; Giles, M.B., E-mail: mike.giles@maths.ox.ac.uk

We present a model and variance reduction method for the fast and reliable computation of statistical outputs of stochastic elliptic partial differential equations. Our method consists of three main ingredients: (1) the hybridizable discontinuous Galerkin (HDG) discretization of elliptic partial differential equations (PDEs), which allows us to obtain high-order accurate solutions of the governing PDE; (2) the reduced basis method for a new HDG discretization of the underlying PDE to enable real-time solution of the parameterized PDE in the presence of stochastic parameters; and (3) a multilevel variance reduction method that exploits the statistical correlation among the different reduced basismore » approximations and the high-fidelity HDG discretization to accelerate the convergence of the Monte Carlo simulations. The multilevel variance reduction method provides efficient computation of the statistical outputs by shifting most of the computational burden from the high-fidelity HDG approximation to the reduced basis approximations. Furthermore, we develop a posteriori error estimates for our approximations of the statistical outputs. Based on these error estimates, we propose an algorithm for optimally choosing both the dimensions of the reduced basis approximations and the sizes of Monte Carlo samples to achieve a given error tolerance. We provide numerical examples to demonstrate the performance of the proposed method.« less

Diffusion coefficients of rare earth elements in fcc Fe: A first-principles study

NASA Astrophysics Data System (ADS)

Wang, Haiyan; Gao, Xueyun; Ren, Huiping; Chen, Shuming; Yao, Zhaofeng

2018-01-01

The diffusion data and corresponding detailed insights are particularly important for the understanding of the related kinetic processes in Fe based alloys, e.g. solute strengthening, phase transition, solution treatment etc. We present a density function theory study of the diffusivity of self and solutes (La, Ce, Y and Nb) in fcc Fe. The five-frequency model was employed to calculate the microscopic parameters in the correlation factors of the solute diffusion. The interactions of the solutes with the first nearest-neighbor vacancy (1nn) are all attractive, and can be well understood on the basis of the combination of the strain-relief effects and the electronic effects. It is found that among the investigated species, Ce is the fastest diffusing solute in fcc Fe matrix followed by Nb, and the diffusion coefficients of these two solutes are about an order of magnitude higher than that of Fe self-diffusion. And the results show that the diffusion coefficient of La is slightly higher than that of Y, and both species are comparable to that of Fe self-diffusion.

Exact solutions of the Navier-Stokes equations generalized for flow in porous media

NASA Astrophysics Data System (ADS)

Daly, Edoardo; Basser, Hossein; Rudman, Murray

2018-05-01

Flow of Newtonian fluids in porous media is often modelled using a generalized version of the full non-linear Navier-Stokes equations that include additional terms describing the resistance to flow due to the porous matrix. Because this formulation is becoming increasingly popular in numerical models, exact solutions are required as a benchmark of numerical codes. The contribution of this study is to provide a number of non-trivial exact solutions of the generalized form of the Navier-Stokes equations for parallel flow in porous media. Steady-state solutions are derived in the case of flows in a medium with constant permeability along the main direction of flow and a constant cross-stream velocity in the case of both linear and non-linear drag. Solutions are also presented for cases in which the permeability changes in the direction normal to the main flow. An unsteady solution for a flow with velocity driven by a time-periodic pressure gradient is also derived. These solutions form a basis for validating computational models across a wide range of Reynolds and Darcy numbers.

Preparation and evaluation of microemulsion-based transdermal delivery of Cistanche tubulosa phenylethanoid glycosides

PubMed Central

Yang, Jianhua; Xu, Huanhuan; Wu, Shanshan; Ju, Bowei; Zhu, Dandan; Yan, Yao; Wang, Mei; Hu, Junping

2017-01-01

The primary aim of the present study was to develop a novel microemulsion (ME) formulation to deliver phenylethanoid glycoside (PG) for use in skin lighteners and sunscreens. The oil phase was selected on the basis of drug solubility, while the surfactant and cosurfactant were screened and selected on the basis of their solubilizing capacity and the efficiency with which they formed MEs. Pseudoternary phase diagrams were constructed to evaluate ME regions and five formulations of oil-in-water MEs were selected as vehicles. In vitro skin permeation experiments were performed to optimize the ME formulation and to evaluate its permeability in comparison to that of saline solution. The physicochemical properties of the optimized ME and the permeating ability of PG delivered by this ME were also investigated. The optimized ME formulation was composed of isopropyl myristate (7%, w/w), Cremorphor EL (21%, w/w), propylene glycol (7%, w/w) and water (65%, w/w). The cumulative amount of PG that permeated through excised mouse skin when carried by ME was ~1.68 times that when PG was carried by saline solution only. The cumulative amount of PG in the microemulsion (4149.650±37.3 µg·cm−2) was significantly greater than that of PG in the saline solution (2288.63±20.9 µg·cm−2). Furthermore, the permeability coefficient indicated that optimized microemulsion was a more efficient carrier for transdermal delivery of PG than the control solution (8.87±0.49 cm/hx10−3 vs. 5.41±0.12 cm/hx10−3). Taken together, the permeating ability of ME-carried PG was significantly increased compared with saline solution. PMID:28138704

Tautomeric equilibria of 5-fluorouracil anionic species in water.

PubMed

Markova, Nadezhda; Enchev, Venelin; Ivanova, Galya

2010-12-23

It has long been postulated that rare tautomeric or ionized forms of nucleic acid bases may play a role in mispair formation. Therefore, ab initio quantum chemical investigations on the tautomeric equilibrium in 5-fluorouracil (5FU) and its anions (deprotonated from N1, AN1, and from N3, AN3) and their tautomeric forms in water were performed. The effect of the water as solvent was introduced using solute-solvent clusters (four water molecules). The influence of the water molecules on the tautomeric reactions between different forms was considered by multiple proton transfer mechanisms. We show that when a water dimer is located in the reaction site between the two pairs of N-H and C═O groups, the assistive effect of the water molecules is strengthened. All calculations of the solute-water complexes were carried out at an MP2 level of theory and supplemented with correction for higher order correlation terms at CCSD(T) level, using the 6-31+G(d,p) basis set. The ab initio calculated frequencies and Raman intensities of 5FU and its anions AN1, AN3, and dianion are in good agreement with the experimental Raman frequencies in aqueous solution at different pH. In order to establish the pH-induced structural transformation in the molecule of 5FU, further (1)H, (19)F, and (13)C NMR spectra in water solution for pH = 6.9-13.8 were acquired and the chemical shift alterations were determined as a function of pH. On the basis of NMR spectroscopic data obtained for 5FU in aqueous solution at alkaline pH, we suggest the existence of a mixture of the anionic tautomeric forms predicted by our theoretical calculations.

Hybrid Numerical-Analytical Scheme for Calculating Elastic Wave Diffraction in Locally Inhomogeneous Waveguides

NASA Astrophysics Data System (ADS)

Glushkov, E. V.; Glushkova, N. V.; Evdokimov, A. A.

2018-01-01

Numerical simulation of traveling wave excitation, propagation, and diffraction in structures with local inhomogeneities (obstacles) is computationally expensive due to the need for mesh-based approximation of extended domains with the rigorous account for the radiation conditions at infinity. Therefore, hybrid numerical-analytic approaches are being developed based on the conjugation of a numerical solution in a local vicinity of the obstacle and/or source with an explicit analytic representation in the remaining semi-infinite external domain. However, in standard finite-element software, such a coupling with the external field, moreover, in the case of multimode expansion, is generally not provided. This work proposes a hybrid computational scheme that allows realization of such a conjugation using a standard software. The latter is used to construct a set of numerical solutions used as the basis for the sought solution in the local internal domain. The unknown expansion coefficients on this basis and on normal modes in the semi-infinite external domain are then determined from the conditions of displacement and stress continuity at the boundary between the two domains. We describe the implementation of this approach in the scalar and vector cases. To evaluate the reliability of the results and the efficiency of the algorithm, we compare it with a semianalytic solution to the problem of traveling wave diffraction by a horizontal obstacle, as well as with a finite-element solution obtained for a limited domain artificially restricted using absorbing boundaries. As an example, we consider the incidence of a fundamental antisymmetric Lamb wave onto surface and partially submerged elastic obstacles. It is noted that the proposed hybrid scheme can also be used to determine the eigenfrequencies and eigenforms of resonance scattering, as well as the characteristics of traveling waves in embedded waveguides.

Conveyor Cultivation of the Halophytic Plant Salicornia europaea for the Recycling of NaCl from Human Liquid Waste in a Biological Life Support System.

NASA Astrophysics Data System (ADS)

Balnokin, Yurii; Myasoedov, Nikolay; Popova, Larissa; Tikhomirov, Alexander A.; Ushakova, Sofya; Tikhomirova, Natalia; Lasseur, Christophe; Gros, Jean-Bernard

One problem in designing bioregenerative life support systems (BLSS) is developing technolo-gies to include human liquid and solid waste in intrasystem recycling. A specific task is recycling of NaCl excreted in urine by humans. We showed recently that this could be achieved through inclusion of the salt accumulating halophyte Salicornia europaea in the autotrophic compart-ment of the BLSS (Balnokin et al., ASR, 2010, in press). A model of NaCl circulation in BLSS with inclusion of S. europaea was based on the NaCl turnover in the human -urine -nutrient solution -S. europaea -human cycle. Mineralized urine was used as a basis for preparation of a nutrient solution for the halophyte cultivation. The shoots of the halophyte cultivated in the mineralized urine and containing NaCl could to be used by the BLSS inhabitants in their diets. In this report we describe cultivation of S. europaea which allows turnover of NaCl and produces daily shoot biomass containing Na+ and Cl- in quantities approximately equal to those excreted in daily human urine. The plants were grown in water culture in a climatic chamber under controlled conditions. A solution simulating mineralized urine (SSMU) was used as a basis for preparation of a nutri-ent solution for S. europaea cultivation. For continuous biomass production, seedlings of S. europaea, germinated preliminary in moist sand, were being transferred to the nutrient solu-tion at regular intervals (every two days). Duration of the conveyor operation was 112 days. During the first 56 days, the seedlings were being planted in SSMU diluted by a factor of 1.5 (2/3 SSMU). The same solution was introduced into the growth vessels as volumes of growth medium decreased due to plant transpiration. Starting from the 56th day as conveyor operation was initiated, the plants were being harvested every two days; the solutions from the discharged vessels were mixed with the fresh SSMU and the mixture was introduced into all other growth vessels of the conveyor. Thus, during the first 56-d period, the plants grew only in the fresh nutrient solution, whereas during the second 56-d period, the worked out nutrient solutions were being returned into the cycle having been added to the growth vessels along with the fresh SSMU. Growth characteristics, water and ionic relations of S. europaea plants, balance of nutrients between organs and growth media for the first and second 56-d periods of the conveyor operation are presented. There was no significant difference in the rates of shoot biomass production during the first and the second periods. The plants were producing shoot biomass with the rates close to those observed under optimal conditions. However, substantial increase in root biomass production (by 50% on the dry mass basis) was observed in the second period as compared with the first one. Decrease in organ water contents on the dry mass basis (by 13% and 30% for shoots and roots, respectively) and transpiration rates (by 25%) occurred also in the second period as compared with the first one. Measurements of Na+ , Cl- and nutrient contents in the growth media and plant organs and calculation of their balances showed that the plants did not suffer from a deficiency of nutrients during the 112 days of the conveyor operation while accumulating required NaCl amounts. Observed root proliferation and deterioration of water relations in the second 56-d period of the conveyor operation may be caused by toxic plant metabolites exuded by roots into the growth medium.

Two-step extraction method for lead isotope fractionation to reveal anthropogenic lead pollution.

PubMed

Katahira, Kenshi; Moriwaki, Hiroshi; Kamura, Kazuo; Yamazaki, Hideo

2018-05-28

This study developed the 2-step extraction method which eluted the Pb adsorbing on the surface of sediments in the first solution by aqua regia and extracted the Pb absorbed inside particles into the second solution by mixed acid of nitric acid, hydrofluoric acid and hydrogen peroxide solution. We applied the method to sediments in the enclosed water area and found out that the isotope ratios of Pb in the second solution represented those of natural origin. This advantage of the method makes it possible to distinguish the Pb between natural origin and anthropogenic source on the basis of the isotope ratios. The results showed that the method was useful to discuss the Pb sources and that anthropogenic Pb in the sediment samples analysed was mainly derived from China because of transboundary air pollution.

Continual Lie algebras and noncommutative counterparts of exactly solvable models

NASA Astrophysics Data System (ADS)

Zuevsky, A.

2004-01-01

Noncommutative counterparts of exactly solvable models are introduced on the basis of a generalization of Saveliev-Vershik continual Lie algebras. Examples of noncommutative Liouville and sin/h-Gordon equations are given. The simplest soliton solution to the noncommutative sine-Gordon equation is found.

Integration versus Segregation--The Case of Slovenia.

ERIC Educational Resources Information Center

Pecek, Mojca

2001-01-01

Analyzes the discourse used when dealing with educational integration via legislation, highlighting philosophical and political solutions used as the basis for new legislation regarding education for children with special needs in Slovenia. Emphasizes the importance of considering parent, teacher, and student attitudes toward inclusive education…

Improved genetic disease resistance solutions for potato

USDA-ARS?s Scientific Manuscript database

The Halterman Lab research program is focused on understanding the genetic basis of disease resistance in potato. Several diseases, such as late blight, early blight, potato virus Y, and verticillium wilt, are particularly problematic in Wisconsin. With the exception of early blight, major genes hav...

Implementing an Integrated Commitment Management System at the Savannah River Site Tank Farms

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

Blanchard, A.

1999-06-16

Recently, the Savannah River Site Tank Farms have been transitioning from pre-1990 Authorization Basis requirements to new 5480.22/.23 requirements. Implementation of the new Authorization Basis has resulted in more detailed requirements, a completely new set of implementing procedures, and the expectation of even more disciplined operations. Key to the success of this implementation has been the development of an Integrated Commitment Management System (ICMS) by Westinghouse Safety Management Solutions. The ICMS has two elements: the Authorization Commitment Matrix (ACM), and a Procedure Consistency Review methodology. The Authorization Commitment Matrix is a linking database, which ties requirements and implementing documents together.more » The associated Procedure Consistency Review process ensures that the procedures to be credited in the ACM do in fact correctly and completely meet all intended commitments. This Integrated Commitment Management System helps Westinghouse Safety Management Solutions and the facility operations and engineering organizations take ownership in the implementation of the requirements that have been developed.« less

A perfect spin filtering device through Mach-Zehnder interferometry in a GaAs/AlGaAs electron gas

NASA Astrophysics Data System (ADS)

López, Alexander; Medina, Ernesto; Bolívar, Nelson; Berche, Bertrand

2010-03-01

A spin filtering device based on quantum spin interference is addressed, for use with a two-dimensional GaAs/AlGaAs electron gas that has both Rashba and Dresselhaus spin-orbit (SO) couplings and an applied external magnetic field. We propose an experimentally feasible electronic Mach-Zehnder interferometer and derive a map, in parameter space, that determines perfect spin filtering conditions. We find two broad spin filtering regimes: one where filtering is achieved in the original incoming quantization basis, that takes advantage of the purely non-Abelian nature of the spin rotations; and another where one needs a tilted preferential axis in order to observe the polarized output spinor. Both solutions apply for arbitrary incoming electron polarization and energy, and are only limited in output amplitude by the randomness of the incoming spinor state. Including a full account of the beam splitter and mirror effects on spin yields solutions only for the tilted basis, but encompasses a broad range of filtering conditions.

A perfect spin filtering device through Mach-Zehnder interferometry in a GaAs/AlGaAs electron gas.

PubMed

López, Alexander; Medina, Ernesto; Bolívar, Nelson; Berche, Bertrand

2010-03-24

A spin filtering device based on quantum spin interference is addressed, for use with a two-dimensional GaAs/AlGaAs electron gas that has both Rashba and Dresselhaus spin-orbit (SO) couplings and an applied external magnetic field. We propose an experimentally feasible electronic Mach-Zehnder interferometer and derive a map, in parameter space, that determines perfect spin filtering conditions. We find two broad spin filtering regimes: one where filtering is achieved in the original incoming quantization basis, that takes advantage of the purely non-Abelian nature of the spin rotations; and another where one needs a tilted preferential axis in order to observe the polarized output spinor. Both solutions apply for arbitrary incoming electron polarization and energy, and are only limited in output amplitude by the randomness of the incoming spinor state. Including a full account of the beam splitter and mirror effects on spin yields solutions only for the tilted basis, but encompasses a broad range of filtering conditions.

Blind compressed sensing image reconstruction based on alternating direction method

NASA Astrophysics Data System (ADS)

Liu, Qinan; Guo, Shuxu

2018-04-01

In order to solve the problem of how to reconstruct the original image under the condition of unknown sparse basis, this paper proposes an image reconstruction method based on blind compressed sensing model. In this model, the image signal is regarded as the product of a sparse coefficient matrix and a dictionary matrix. Based on the existing blind compressed sensing theory, the optimal solution is solved by the alternative minimization method. The proposed method solves the problem that the sparse basis in compressed sensing is difficult to represent, which restrains the noise and improves the quality of reconstructed image. This method ensures that the blind compressed sensing theory has a unique solution and can recover the reconstructed original image signal from a complex environment with a stronger self-adaptability. The experimental results show that the image reconstruction algorithm based on blind compressed sensing proposed in this paper can recover high quality image signals under the condition of under-sampling.

A Pair of Resonance Stripe Solitons and Lump Solutions to a Reduced (3+1)-Dimensional Nonlinear Evolution Equation

NASA Astrophysics Data System (ADS)

Chen, Mei-Dan; Li, Xian; Wang, Yao; Li, Biao

2017-06-01

With symbolic computation, some lump solutions are presented to a (3+1)-dimensional nonlinear evolution equation by searching the positive quadratic function from the Hirota bilinear form of equation. The quadratic function contains six free parameters, four of which satisfy two determinant conditions guaranteeing analyticity and rational localization of the solutions, while the others are free. Then, by combining positive quadratic function with exponential function, the interaction solutions between lump solutions and the stripe solitons are presented on the basis of some conditions. Furthermore, we extend this method to obtain more general solutions by combining of positive quadratic function and hyperbolic cosine function. Thus the interaction solutions between lump solutions and a pair of resonance stripe solitons are derived and asymptotic property of the interaction solutions are analyzed under some specific conditions. Finally, the dynamic properties of these solutions are shown in figures by choosing the values of the parameters. Supported by National Natural Science Foundation of China under Grant Nos. 11271211, 11275072, and 11435005, Ningbo Natural Science Foundation under Grant No. 2015A610159 and the Opening Project of Zhejiang Provincial Top Key Discipline of Physics Sciences in Ningbo University under Grant No. xkzw11502 and K.C. Wong Magna Fund in Ningbo University

A comparison of water solubility enhancements of organic solutes by aquatic humic materials and commercial humic acids

USGS Publications Warehouse

Chlou, C.T.; Kile, D.E.; Brinton, T.I.; Malcolm, R.L.; Leenheer, J.A.; MacCarthy, P.

1987-01-01

Water solubility enhancements of 1,1-bis(p-chloro-phenyl)-2,2,2-trichloroethane (p,p???-DDT), 2,4,5,2???,5???-pentachlorobiphenyl (2,4,5,2???,5???-PCB), and 2,4,4???-tri-chlorobiphenyl (2,4,4???-PCB) by dissolved organic matter have been studied with the following samples: (1) acidic water samples from the Suwannee River, Georgia, and the Sopchoppy River, Florida; (2) a humic extract of a nearly neutral pH water from the Calcasieu River, Louisiana; (3) commercial humic acids from the Aldrich Chemical Co. and Fluka-Tridom Chemical Corp. The calculated partition coefficients on a dissolved organic carbon basis (Kdoc) for organic solutes with water samples and aquatic humic extracts from this and earlier studies indicate that the enhancement effect varies with the molecular composition of the aquatic humic materials. The Kdoc values with water and aquatic humic samples are, however, far less than the observed Kdoc values obtained with the two commercial samples, by factors of about 4-20. In view of this finding, one should be cautious in interpreting the effects of the dissolved organic matter on solubility enhancement of organic solutes on the basis of the use of commercial humic acids.

Evaluation of metal biouptake from the analysis of bulk metal depletion kinetics at various cell concentrations: theory and application.

PubMed

Rotureau, Elise; Billard, Patrick; Duval, Jérôme F L

2015-01-20

Bioavailability of trace metals is a key parameter for assessment of toxicity on living organisms. Proper evaluation of metal bioavailability requires monitoring the various interfacial processes that control metal partitioning dynamics at the biointerface, which includes metal transport from solution to cell membrane, adsorption at the biosurface, internalization, and possible excretion. In this work, a methodology is proposed to quantitatively describe the dynamics of Cd(II) uptake by Pseudomonas putida. The analysis is based on the kinetic measurement of Cd(II) depletion from bulk solution at various initial cell concentrations using electroanalytical probes. On the basis of a recent formalism on the dynamics of metal uptake by complex biointerphases, the cell concentration-dependent depletion time scales and plateau values reached by metal concentrations at long exposure times (>3 h) are successfully rationalized in terms of limiting metal uptake flux, rate of excretion, and metal affinity to internalization sites. The analysis shows the limits of approximate depletion models valid in the extremes of high and weak metal affinities. The contribution of conductive diffusion transfer of metals from the solution to the cell membrane in governing the rate of Cd(II) uptake is further discussed on the basis of estimated resistances for metal membrane transfer and extracellular mass transport.

On the homogenization of the acoustic wave propagation in perforated ducts of finite length for an inviscid and a viscous model.

PubMed

Semin, Adrien; Schmidt, Kersten

2018-02-01

The direct numerical simulation of the acoustic wave propagation in multiperforated absorbers with hundreds or thousands of tiny openings would result in a huge number of basis functions to resolve the microstructure. One is, however, primarily interested in effective and so homogenized transmission and absorption properties and how they are influenced by microstructure and its endpoints. For this, we introduce the surface homogenization that asymptotically decomposes the solution in a macroscopic part, a boundary layer corrector close to the interface and a near-field part close to its ends. The effective transmission and absorption properties are expressed by transmission conditions for the macroscopic solution on an infinitely thin interface and corner conditions at its endpoints to ensure the correct singular behaviour, which are intrinsic to the microstructure. We study and give details on the computation of the effective parameters for an inviscid and a viscous model and show their dependence on geometrical properties of the microstructure for the example of Helmholtz equation. Numerical experiments indicate that with the obtained macroscopic solution representation one can achieve an high accuracy for low and high porosities as well as for viscous boundary conditions while using only a small number of basis functions.

Analytic reconstruction of magnetic resonance imaging signal obtained from a periodic encoding field.

PubMed

Rybicki, F J; Hrovat, M I; Patz, S

2000-09-01

We have proposed a two-dimensional PERiodic-Linear (PERL) magnetic encoding field geometry B(x,y) = g(y)y cos(q(x)x) and a magnetic resonance imaging pulse sequence which incorporates two fields to image a two-dimensional spin density: a standard linear gradient in the x dimension, and the PERL field. Because of its periodicity, the PERL field produces a signal where the phase of the two dimensions is functionally different. The x dimension is encoded linearly, but the y dimension appears as the argument of a sinusoidal phase term. Thus, the time-domain signal and image spin density are not related by a two-dimensional Fourier transform. They are related by a one-dimensional Fourier transform in the x dimension and a new Bessel function integral transform (the PERL transform) in the y dimension. The inverse of the PERL transform provides a reconstruction algorithm for the y dimension of the spin density from the signal space. To date, the inverse transform has been computed numerically by a Bessel function expansion over its basis functions. This numerical solution used a finite sum to approximate an infinite summation and thus introduced a truncation error. This work analytically determines the basis functions for the PERL transform and incorporates them into the reconstruction algorithm. The improved algorithm is demonstrated by (1) direct comparison between the numerically and analytically computed basis functions, and (2) reconstruction of a known spin density. The new solution for the basis functions also lends proof of the system function for the PERL transform under specific conditions.

Trout skin gelatin-based edible film development.

PubMed

Kim, Dayeon; Min, Sea C

2012-09-01

Edible biopolymer films were developed from gelatin extracted from trout skin (TSG) using thermal protein denaturation conditions and plasticizer (glycerol) concentration as variables. The amino acid composition of the TSG, elastic modulus, viscous modulus, and the viscosity of film-forming solutions, and tensile properties, water vapor permeability, solubility in water, and color of TSG-based films were determined. A 6.8% (w/w, wet basis) trout skin-extracted gelatin solution containing 9, 17, or 23% (w/w, dry basis) glycerol was heated at 80, 90, or 100 °C for 30, 45, or 60 min to prepare a film-forming solution. TSG can be characterized as a gelatin containing high contents of methionine and aspartic acid. The gelation temperature of the film-forming solution was 7 °C and the solution was subjected to heating to form a stable matrix for a film. Increased heating time of the film-forming solution reduced the film solubility (P < 0.05). Heating at 90 °C for 30 min was suggested as the requirement for film formation. As the concentration of glycerol in the film increased, film strength and moisture barrier properties decreased, while film stretchability increased (P < 0.05). Trout skin by-products can be used as a natural protein source for fabricating biopolymer films stable at ambient conditions with certain physical and moisture barrier properties by controlling thermal treatment conditions and glycerol concentrations. The fishing industry produces a significant amount of waste, including fish skin, due to fish processing. Trout skin waste has potential value as a protein source that can be used to form biopolymer edible films for packaging low and intermediate water activity food products, and thus may have practical applications in the food industry, which could be one way to cut waste disposal in the trout processing industry. © 2012 Institute of Food Technologists®

Quantum mechanical probability current as electromagnetic 4-current from topological EM fields

NASA Astrophysics Data System (ADS)

van der Mark, Martin B.

2015-09-01

Starting from a complex 4-potential A = αdβ we show that the 4-current density in electromagnetism and the probability current density in relativistic quantum mechanics are of identical form. With the Dirac-Clifford algebra Cl1,3 as mathematical basis, the given 4-potential allows topological solutions of the fields, quite similar to Bateman's construction, but with a double field solution that was overlooked previously. A more general nullvector condition is found and wave-functions of charged and neutral particles appear as topological configurations of the electromagnetic fields.

Finding fixed satellite service orbital allotments with a k-permutation algorithm

NASA Technical Reports Server (NTRS)

Reilly, Charles H.; Mount-Campbell, Clark A.; Gonsalvez, David J. A.

1990-01-01

A satellite system synthesis problem, the satellite location problem (SLP), is addressed. In SLP, orbital locations (longitudes) are allotted to geostationary satellites in the fixed satellite service. A linear mixed-integer programming model is presented that views SLP as a combination of two problems: the problem of ordering the satellites and the problem of locating the satellites given some ordering. A special-purpose heuristic procedure, a k-permutation algorithm, has been developed to find solutions to SLPs. Solutions to small sample problems are presented and analyzed on the basis of calculated interferences.

Diet expert subsystem for CELSS

NASA Technical Reports Server (NTRS)

Yendler, Boris S.; Nguyen, Thoi K.; Waleh, Ahmad

1991-01-01

An account is given of the mathematical basis of a diet-controlling expert system, designated 'Ceres' for the human crews of a Controlled Ecological Life Support System (CELSS). The Ceres methodology can furnish both steady-state and dynamic diet solutions; the differences between Ceres and a conventional nutritional-modeling method is illustrated by the case of a three-component, potato-wheat-soybean food system. Attention is given to the role of food processing in furnishing flexibility in diet-planning management. Crew diet solutions based on simple optimizations are not necessarily the most suitable for optimum CELSS operation.

Femtosecond transient absorption, Raman, and electrochemistry studies of tetrasulfonated copper phthalocyanine in water solutions.

PubMed

Abramczyk, H; Brozek-Płuska, B; Kurczewski, K; Kurczewska, M; Szymczyk, I; Krzyczmonik, P; Błaszczyk, T; Scholl, H; Czajkowski, W

2006-07-20

Ultrafast time-resolved electronic spectra of the primary events induced in the copper tetrasulfonated phthalocyanine Cu(tsPc)4-) in aqueous solution has been measured by femtosecond pump-probe transient absorption spectroscopy. The primary events initiated by the absorption of a photon occurring within the femtosecond time scale are discussed on the basis of the electron transfer mechanism between the adjacent phthalocyanine rings proposed recently in our laboratory. The femtosecond transient absorption results are compared with the low temperature emission spectra obtained with Raman spectroscopy and the voltammetric curves.

Thermoelastic analysis of spent fuel and high level radioactive waste repositories in salt. A semi-analytical solution. [JUDITH

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

St. John, C.M.

1977-04-01

An underground repository containing heat generating, High Level Waste or Spent Unreprocessed Fuel may be approximated as a finite number of heat sources distributed across the plane of the repository. The resulting temperature, displacement and stress changes may be calculated using analytical solutions, providing linear thermoelasticity is assumed. This report documents a computer program based on this approach and gives results that form the basis for a comparison between the effects of disposing of High Level Waste and Spent Unreprocessed Fuel.

The F(N) method for the one-angle radiative transfer equation applied to plant canopies

NASA Technical Reports Server (NTRS)

Ganapol, B. D.; Myneni, R. B.

1992-01-01

The paper presents a semianalytical solution method, called the F(N) method, for the one-angle radiative transfer equation in slab geometry. The F(N) method is based on two integral equations specifying the intensities exiting the boundaries of the vegetation canopy; the solution is obtained through an expansion in a set of basis functions with expansion coefficients to be determined. The advantage of this method is that it avoids spatial truncation error entirely because it requires discretization only in the angular variable.

Marking Student Programs Using Graph Similarity

ERIC Educational Resources Information Center

Naude, Kevin A.; Greyling, Jean H.; Vogts, Dieter

2010-01-01

We present a novel approach to the automated marking of student programming assignments. Our technique quantifies the structural similarity between unmarked student submissions and marked solutions, and is the basis by which we assign marks. This is accomplished through an efficient novel graph similarity measure ("AssignSim"). Our experiments…

Solution of Thermoelectricity Problems Energy Method

NASA Astrophysics Data System (ADS)

Niyazbek, Muheyat; Nogaybaeva, M. O.; Talp, Kuenssaule; Kudaikulov, A. A.

2018-06-01

On the basis of the fundamental laws of conservation of energy in conjunction with local quadratic spline functions was developed a universal computing algorithm, a method and associated software, which allows to investigate the Thermophysical insulated rod, with limited length, influenced by local heat flow, heat transfer and temperature

Automated structure solution, density modification and model building.

PubMed

Terwilliger, Thomas C

2002-11-01

The approaches that form the basis of automated structure solution in SOLVE and RESOLVE are described. The use of a scoring scheme to convert decision making in macromolecular structure solution to an optimization problem has proven very useful and in many cases a single clear heavy-atom solution can be obtained and used for phasing. Statistical density modification is well suited to an automated approach to structure solution because the method is relatively insensitive to choices of numbers of cycles and solvent content. The detection of non-crystallographic symmetry (NCS) in heavy-atom sites and checking of potential NCS operations against the electron-density map has proven to be a reliable method for identification of NCS in most cases. Automated model building beginning with an FFT-based search for helices and sheets has been successful in automated model building for maps with resolutions as low as 3 A. The entire process can be carried out in a fully automatic fashion in many cases.

Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water.

PubMed

Tavagnacco, Letizia; Mason, Philip E; Neilson, George W; Saboungi, Marie-Louise; Cesàro, Attilio; Brady, John W

2018-05-31

Insight into the molecular interactions of homotactic and heterotactic association of caffeine and pyridine in aqueous solution is given on the basis of both experimental and simulation studies. Caffeine is about 5 times more soluble in a 3 m aqueous pyridine solution than it is in pure water (an increase from ∼0.1 m to 0.5 m). At this elevated concentration the system becomes suitable for neutron scattering study. Caffeine-pyridine interactions were studied by neutron scattering and molecular dynamics simulations, allowing a detailed characterization of the spatial and orientational structure of the solution. It was found that while pyridine-caffeine interactions are not as strong as caffeine-caffeine interactions, the pyridine-caffeine interactions still significantly disrupted caffeine-caffeine stacking. The alteration of the caffeine-caffeine stacking, occasioned by the presence of pyridine molecules in solution and the consequent formation of heterotactic interactions, leads to the experimentally detected increase in caffeine solubility.

First Principle and Experimental Study for Site Preferences of Formability Improved Alloying Elements in Mg Crystal

NASA Astrophysics Data System (ADS)

Zeng, Ying; Jiang, Bin; Shi, Ouling; Quan, Gaofen; Al-Ezzi, Salih; Pan, FuSheng

2018-07-01

Some alloying elements (Al, Er, Gd, Li, Mn, Sn, Y, Zn) were proved recently by calculations or experiments to improve the formability of Mg alloys, but ignoring their site preference in Mg crystals during the calculated process. A crystallographic model was built via first principle calculations to predict the site preferences of these elements. Regularities between doping elements and site preferences were summarized. Meanwhile, in the basis of the crystallographic model, a series of formulas were deduced combining the diffraction law. It predicted that a crystal plane with abnormal XRD peak intensity of the Mg-based solid solutions, compared to that of the pure Mg, prefers to possess solute atoms. Thus, three single-phase solid solution alloys were then prepared through an original In-situ Solution Treatment, and their XRD patterns were compared. Finally, the experiment further described the site preferences of these solute atoms in Mg crystal, verifying the calculation results.

Electronic structure of aqueous solutions: Bridging the gap between theory and experiments.

PubMed

Pham, Tuan Anh; Govoni, Marco; Seidel, Robert; Bradforth, Stephen E; Schwegler, Eric; Galli, Giulia

2017-06-01

Predicting the electronic properties of aqueous liquids has been a long-standing challenge for quantum mechanical methods. However, it is a crucial step in understanding and predicting the key role played by aqueous solutions and electrolytes in a wide variety of emerging energy and environmental technologies, including battery and photoelectrochemical cell design. We propose an efficient and accurate approach to predict the electronic properties of aqueous solutions, on the basis of the combination of first-principles methods and experimental validation using state-of-the-art spectroscopic measurements. We present results of the photoelectron spectra of a broad range of solvated ions, showing that first-principles molecular dynamics simulations and electronic structure calculations using dielectric hybrid functionals provide a quantitative description of the electronic properties of the solvent and solutes, including excitation energies. The proposed computational framework is general and applicable to other liquids, thereby offering great promise in understanding and engineering solutions and liquid electrolytes for a variety of important energy technologies.

Electronic structure of aqueous solutions: Bridging the gap between theory and experiments

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

Pham, Tuan Anh; Govoni, Marco; Seidel, Robert

Predicting the electronic properties of aqueous liquids has been a long-standing challenge for quantum mechanical methods. However, it is a crucial step in understanding and predicting the key role played by aqueous solutions and electrolytes in a wide variety of emerging energy and environmental technologies, including battery and photoelectrochemical cell design. We propose an efficient and accurate approach to predict the electronic properties of aqueous solutions, on the basis of the combination of first-principles methods and experimental validation using state-of-the-art spectroscopic measurements. We present results of the photoelectron spectra of a broad range of solvated ions, showing that first-principles molecularmore » dynamics simulations and electronic structure calculations using dielectric hybrid functionals provide a quantitative description of the electronic properties of the solvent and solutes, including excitation energies. The proposed computational framework is general and applicable to other liquids, thereby offering great promise in understanding and engineering solutions and liquid electrolytes for a variety of important energy technologies.« less

First Principle and Experimental Study for Site Preferences of Formability Improved Alloying Elements in Mg Crystal

NASA Astrophysics Data System (ADS)

Zeng, Ying; Jiang, Bin; Shi, Ouling; Quan, Gaofen; Al-Ezzi, Salih; Pan, FuSheng

2018-03-01

Some alloying elements (Al, Er, Gd, Li, Mn, Sn, Y, Zn) were proved recently by calculations or experiments to improve the formability of Mg alloys, but ignoring their site preference in Mg crystals during the calculated process. A crystallographic model was built via first principle calculations to predict the site preferences of these elements. Regularities between doping elements and site preferences were summarized. Meanwhile, in the basis of the crystallographic model, a series of formulas were deduced combining the diffraction law. It predicted that a crystal plane with abnormal XRD peak intensity of the Mg-based solid solutions, compared to that of the pure Mg, prefers to possess solute atoms. Thus, three single-phase solid solution alloys were then prepared through an original In-situ Solution Treatment, and their XRD patterns were compared. Finally, the experiment further described the site preferences of these solute atoms in Mg crystal, verifying the calculation results.

Slip Boundary Conditions for the Compressible Navier-Stokes Equations

NASA Astrophysics Data System (ADS)

Aoki, Kazuo; Baranger, Céline; Hattori, Masanari; Kosuge, Shingo; Martalò, Giorgio; Mathiaud, Julien; Mieussens, Luc

2017-11-01

The slip boundary conditions for the compressible Navier-Stokes equations are derived systematically from the Boltzmann equation on the basis of the Chapman-Enskog solution of the Boltzmann equation and the analysis of the Knudsen layer adjacent to the boundary. The resulting formulas of the slip boundary conditions are summarized with explicit values of the slip coefficients for hard-sphere molecules as well as the Bhatnagar-Gross-Krook model. These formulas, which can be applied to specific problems immediately, help to prevent the use of often used slip boundary conditions that are either incorrect or without theoretical basis.

Effect of pyridine on infrared absorption spectra of copper phthalocyanine.

PubMed

Singh, Sukhwinder; Tripathi, S K; Saini, G S S

2008-02-01

Infrared absorption spectra of copper phthalocyanine in KBr pellet and pyridine solution in 400-1625 and 2900-3200 cm(-1)regions are reported. In the IR spectra of solid sample, presence of weak bands, which are forbidden according to the selection rules of D4h point group, is explained on the basis of distortion in the copper phthalocyanine molecule caused by the crystal packing effects. Observation of a new band at 1511 cm(-1) and change in intensity of some other bands in pyridine are interpreted on the basis of coordination of the solvent molecule with the central copper ion.

Potential Representation - Global vs. Local Trial Functions

NASA Astrophysics Data System (ADS)

Michel, Volker

2014-05-01

Many systems of trial functions are available for representing potential fields on the sphere or parts of the sphere. We distinguish global trial functions (such as spherical harmonics) from localized trial functions (such as spline basis functions, scaling functions, wavelets, and Slepian functions). All these systems have their own pros and cons. We discuss the advantages and disadvantages of several selected systems of trial functions and propose criteria for their applicability. Moreover, we present an algorithm which is able to combine different types of trial functions. This yields a sparser solution which combines the features of the different basis systems which are used.

Astronauts' menu problem.

NASA Technical Reports Server (NTRS)

Lesso, W. G.; Kenyon, E.

1972-01-01

Consideration of the problems involved in choosing appropriate menus for astronauts carrying out SKYLAB missions lasting up to eight weeks. The problem of planning balanced menus on the basis of prepackaged food items within limitations on the intake of calories, protein, and certain elements is noted, as well as a number of other restrictions of both physical and arbitrary nature. The tailoring of a set of menus for each astronaut on the basis of subjective rankings of each food by the astronaut in terms of a 'measure of pleasure' is described, and a computer solution to this problem by means of a mixed integer programming code is presented.

Structural Changes Associated with Transthyretin Misfolding and Amyloid Formation Revealed by Solution and Solid-State NMR

DOE PAGES

Lim, Kwang Hun; Dasari, Anvesh K. R.; Hung, Ivan; ...

2016-03-21

Elucidation of structural changes involved in protein misfolding and amyloid formation is crucial for unraveling the molecular basis of amyloid formation. We report structural analyses of the amyloidogenic intermediate and amyloid aggregates of transthyretin using solution and solid-state nuclear magnetic resonance (NMR) spectroscopy. These NMR solution results show that one of the two main β-sheet structures (CBEF β-sheet) is maintained in the aggregation-competent intermediate, while the other DAGH β-sheet is more flexible on millisecond time scales. Magic-angle-spinning solid-state NMR revealed that AB loop regions interacting with strand A in the DAGH β-sheet undergo conformational changes, leading to the destabilized DAGHmore » β-sheet.« less

NMR and rotational angles in solution conformation of polypeptides

NASA Astrophysics Data System (ADS)

Bystrov, V. F.

1985-01-01

Professor San-Ichiro Mizushima and Professor Yonezo Morino's classical contributions provided unique means and firm basis for understanding of conformational states and internal rotation in polypeptide molecules. Now the NMR spectroscopy is the best choice to study molecular conformation, mechanism of action and structure-functional relationships of peptide and proteins in solution under conditions approaching those of their physiological environments. Crucial details of spatial structure and interactions of these molecules in solution are revealed by using proton-proton and carbon-proton vicinal coupling constants, proton nuclear Overhauser effect and spectral perturbation techniques. The results of NMR conformational analysis are presented for valinomycin "bracelet", gramicidin A double helices, honey-bee neurotoxin apamin, scorpion insectotoxins and snake neurotoxins of long and short types.

Releasing effects in flame photometry: Determination of calcium

USGS Publications Warehouse

Dinnin, J.I.

1960-01-01

Strontium, lanthanum, neodymium, samarium, and yttrium completely release the flame emission of calcium from the depressive effects of sulfate, phosphate, and aluminate. Magnesium, beryllium, barium, and scandium release most of the calcium emission. These cations, when present in high concentration, preferentially form compounds with the depressing anions when the solution is evaporated rapidly in the flame. The mechanism of the interference and releasing effects is explained on the basis of the chemical equilibria in the evaporating droplets of solution and is shown to depend upon the nature of the compounds present in the aqueous phase of the solution. The need for background correction techniques is stressed. The releasing effect is used in the determination of calcium in silicate rocks without the need for separations.

Hydrodynamical Aspects of the Formation of Spiral-Vortical Structures in Rotating Gaseous Disks

NASA Astrophysics Data System (ADS)

Elizarova, T. G.; Zlotnik, A. A.; Istomina, M. A.

2018-01-01

This paper is dedicated to numerical simulations of spiral-vortical structures in rotating gaseous disks using a simple model based on two-dimensional, non-stationary, barotropic Euler equations with a body force. The results suggest the possibility of a purely hydrodynamical basis for the formation and evolution of such structures. New, axially symmetric, stationary solutions of these equations are derived that modify known approximate solutions. These solutions with added small perturbations are used as initial data in the non-stationary problem, whose solution demonstrates the formation of density arms with bifurcation. The associated redistribution of angular momentum is analyzed. The correctness of laboratory experiments using shallow water to describe the formation of large-scale vortical structures in thin gaseous disks is confirmed. The computations are based on a special quasi-gas-dynamical regularization of the Euler equations in polar coordinates.

Problems of modern urban drainage in developing countries.

PubMed

Silveira, A L L

2002-01-01

Socio-economic factors in developing countries make it more difficult to solve problems of urban drainage than in countries that are more advanced. Factors inhibiting the adoption of modern solutions include: (1) in matters of urban drainage, 19th-century sanitary philosophy still dominates; (2) both legal and clandestine land settlement limits the space that modern solutions require; (3) contamination of storm runoff by foul sewage, sediment and garbage prevents adoption of developed-country practices; (4) climatic and socio-economic factors favour the growth of epidemics where runoff is retained for flood-avoidance and to increase infiltration; (5) lack of a technological basis for adequate drainage management and design; (6) lack of the interaction between community and city administration that is needed to obtain modern solutions to urban drainage problems. Awareness of these difficulties is fundamental to the search for modern and viable solutions appropriate for developing countries.

Stationary spiral flow in polytropic stellar models

PubMed Central

Pekeris, C. L.

1980-01-01

It is shown that, in addition to the static Emden solution, a self-gravitating polytropic gas has a dynamic option in which there is stationary flow along spiral trajectories wound around the surfaces of concentric tori. The motion is obtained as a solution of a partial differential equation which is satisfied by the meridional stream function, coupled with Poisson's equation and a Bernoulli-type equation for the pressure (density). The pressure is affected by the whole of the Bernoulli term rather than by the centrifugal part only, which acts for a rotating model, and it may be reduced down to zero at the center. The spiral type of flow is illustrated for an incompressible fluid (n = 0), for which an exact solution is obtained. The features of the dynamic constant-density model are discussed as a basis for future comparison with the solution for compressible models. PMID:16592825

Intestinal "bioavailability" of solutes and water: we know how but not why.

PubMed Central

Charney, A. N.

1996-01-01

Only minimal quantities of ingested and normally secreted solutes and water are excreted in the stool. This near 100% bioavailability means that the diet and kidneys are relatively more important determinants of solute, water and acid-base balance than the intestine. Intestinal bioavailability is based on excess transport capacity under normal conditions and the ability to adapt to altered or abnormal conditions. Indeed, the regulatory system of the intestine is as complex, segmented and multi factorial as in the kidney. Alterations in the rate and intestinal site of absorption reflect this regulation, and the diagnosis and treatment of various clinical abnormalities depend on the integrity of intestinal absorptive processes. However, the basis for this regulation an bioavailability are uncertain. Perhaps they had survival value for mammals, a phylogenic class that faced the twin threats of intestinal pathogens and shortages of solutes and water. PMID:9273987

Improving the efficiency of branch-and-bound complete-search NMR assignment using the symmetry of molecules and spectra

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

Bernal, Andrés; Patiny, Luc; Castillo, Andrés M.

2015-02-21

Nuclear magnetic resonance (NMR) assignment of small molecules is presented as a typical example of a combinatorial optimization problem in chemical physics. Three strategies that help improve the efficiency of solution search by the branch and bound method are presented: 1. reduction of the size of the solution space by resort to a condensed structure formula, wherein symmetric nuclei are grouped together; 2. partitioning of the solution space based on symmetry, that becomes the basis for an efficient branching procedure; and 3. a criterion of selection of input restrictions that leads to increased gaps between branches and thus faster pruningmore » of non-viable solutions. Although the examples chosen to illustrate this work focus on small-molecule NMR assignment, the results are generic and might help solving other combinatorial optimization problems.« less

Morphology and thermodynamic characteristics of selenium-containing nanostructures based on polymethacrylic acid

NASA Astrophysics Data System (ADS)

Valueva, S. V.; Borovikova, L. N.; Vylegzhanina, M. E.; Sukhanova, T. E.

2010-09-01

The morphology and thermodynamic characteristics of nanostructures formed as a result of the reduction of the selenium ion in a selenite-ascorbate redox system in water solutions of polymethacrylic acid were studied by molecular optics and atomic-force microscopy. The dependence of the morphology of the selenium-containing nanostructures on the mass selenium-to-polymer ratio (ν) in solution was determined. It was established that a large number of macromolecules (up to 4300) is adsorbed on the selenium nanoparticles, leading to the formation of nanostructures with super-high molecular mass and an almost spherical form. It was shown that the density of the nanostructures, as calculated on the basis of the experimental data on the size and molecular mass of the nanocomposite, depends substantially on the selenium concentrations in the solution. The thermodynamic state of the solutions of nanostructures is described.

Time-Domain Nuclear Magnetic Resonance Investigation of Water Dynamics in Different Ginger Cultivars.

PubMed

Huang, Chongyang; Zhou, Qi; Gao, Shan; Bao, Qingjia; Chen, Fang; Liu, Chaoyang

2016-01-20

Different ginger cultivars may contain different nutritional and medicinal values. In this study, a time-domain nuclear magnetic resonance method was employed to study water dynamics in different ginger cultivars. Significant differences in transverse relaxation time T2 values assigned to the distribution of water in different parts of the plant were observed between Henan ginger and four other ginger cultivars. Ion concentration and metabolic analysis showed similar differences in Mn ion concentrations and organic solutes among the different ginger cultivars, respectively. On the basis of Pearson's correlation analysis, many organic solutes and 6-gingerol, the main active substance of ginger, exhibited significant correlations with water distribution as determined by NMR T2 relaxation, suggesting that the organic solute differences may impact water distribution. Our work demonstrates that low-field NMR relaxometry provides useful information about water dynamics in different ginger cultivars as affected by the presence of different organic solutes.

Formulation of improved basis sets for the study of polymer dynamics through diffusion theory methods.

PubMed

Gaspari, Roberto; Rapallo, Arnaldo

2008-06-28

In this work a new method is proposed for the choice of basis functions in diffusion theory (DT) calculations. This method, named hybrid basis approach (HBA), combines the two previously adopted long time sorting procedure (LTSP) and maximum correlation approximation (MCA) techniques; the first emphasizing contributions from the long time dynamics, the latter being based on the local correlations along the chain. In order to fulfill this task, the HBA procedure employs a first order basis set corresponding to a high order MCA one and generates upper order approximations according to LTSP. A test of the method is made first on a melt of cis-1,4-polyisoprene decamers where HBA and LTSP are compared in terms of efficiency. Both convergence properties and numerical stability are improved by the use of the HBA basis set whose performance is evaluated on local dynamics, by computing the correlation times of selected bond vectors along the chain, and on global ones, through the eigenvalues of the diffusion operator L. Further use of the DT with a HBA basis set has been made on a 71-mer of syndiotactic trans-1,2-polypentadiene in toluene solution, whose dynamical properties have been computed with a high order calculation and compared to the "numerical experiment" provided by the molecular dynamics (MD) simulation in explicit solvent. The necessary equilibrium averages have been obtained by a vacuum trajectory of the chain where solvent effects on conformational properties have been reproduced with a proper screening of the nonbonded interactions, corresponding to a definite value of the mean radius of gyration of the polymer in vacuum. Results show a very good agreement between DT calculations and the MD numerical experiment. This suggests a further use of DT methods with the necessary input quantities obtained by the only knowledge of some experimental values, i.e., the mean radius of gyration of the chain and the viscosity of the solution, and by a suitable vacuum trajectory, with great savings in computational time required. This offers a theoretical bridge between the experimental static and dynamical properties of polymers.

[Low dose isobaric, hyperbaric, or hypobaric bupivacaine for unilateral spinal anesthesia.].

PubMed

Imbelloni, Luiz Eduardo; Beato, Lúcia; Gouveia, Marildo A; Cordeiro, José Antônio

2007-06-01

Unilateral spinal anesthesia has its advantages, especially in patients undergoing outpatient basis surgeries. Low dose, slow speed of administration, and the lateral positioning make easier the unilateral distribution in spinal anesthesia. Isobaric, hyperbaric, and hypobaric solutions of bupivacaine were compared in the unilateral spinal anesthesia in patients undergoing outpatient basis orthopedic surgeries. One hundred and fifty patients were randomly divided in three groups to receive 5 mg of 0.5% isobaric bupivacaine (Iso Group), 5 mg of 0.5% hyperbaric bupivacaine (Hyper Group), or 5 mg of 0.15% hypobaric bupivacaine (Hypo Group). The solutions were administered in the L3-L4 space with the patient in the lateral decubitus and remaining in this position for 20 minutes. Sensitive anesthesia was evaluated by the pin prick test. Motor blockade was determined by the modified Bromage scale. Both blockades were compared with the opposite side and among themselves. There was a significant difference between the side of the surgery and the opposite side in all three groups at 20 minutes, but the frequency of unilateral spinal anesthesia was greater with the hyperbaric and hypobaric solutions. Sensitive and motor blockades were observed in 14 patients in the Iso Group, 38 patients in the Hyper Group, and 40 patients in the Hypo Group. Patients did not develop any hemodynamic changes. Postpuncture headache and transitory neurological symptoms were not observed. Spinal anesthesia with hypobaric and hyperbaric solutions present a higher frequency of unilateral anesthesia. After 20 minutes, isobaric bupivacaine mobilized into cerebrospinal fluid (CSF) resulted in unilateral spinal anesthesia in only 28% of the patients.

Developing and validating advanced divertor solutions on DIII-D for next-step fusion devices

NASA Astrophysics Data System (ADS)

Guo, H. Y.; Hill, D. N.; Leonard, A. W.; Allen, S. L.; Stangeby, P. C.; Thomas, D.; Unterberg, E. A.; Abrams, T.; Boedo, J.; Briesemeister, A. R.; Buchenauer, D.; Bykov, I.; Canik, J. M.; Chrobak, C.; Covele, B.; Ding, R.; Doerner, R.; Donovan, D.; Du, H.; Elder, D.; Eldon, D.; Lasa, A.; Groth, M.; Guterl, J.; Jarvinen, A.; Hinson, E.; Kolemen, E.; Lasnier, C. J.; Lore, J.; Makowski, M. A.; McLean, A.; Meyer, B.; Moser, A. L.; Nygren, R.; Owen, L.; Petrie, T. W.; Porter, G. D.; Rognlien, T. D.; Rudakov, D.; Sang, C. F.; Samuell, C.; Si, H.; Schmitz, O.; Sontag, A.; Soukhanovskii, V.; Wampler, W.; Wang, H.; Watkins, J. G.

2016-12-01

A major challenge facing the design and operation of next-step high-power steady-state fusion devices is to develop a viable divertor solution with order-of-magnitude increases in power handling capability relative to present experience, while having acceptable divertor target plate erosion and being compatible with maintaining good core plasma confinement. A new initiative has been launched on DIII-D to develop the scientific basis for design, installation, and operation of an advanced divertor to evaluate boundary plasma solutions applicable to next step fusion experiments beyond ITER. Developing the scientific basis for fusion reactor divertor solutions must necessarily follow three lines of research, which we plan to pursue in DIII-D: (1) Advance scientific understanding and predictive capability through development and comparison between state-of-the art computational models and enhanced measurements using targeted parametric scans; (2) Develop and validate key divertor design concepts and codes through innovative variations in physical structure and magnetic geometry; (3) Assess candidate materials, determining the implications for core plasma operation and control, and develop mitigation techniques for any deleterious effects, incorporating development of plasma-material interaction models. These efforts will lead to design, installation, and evaluation of an advanced divertor for DIII-D to enable highly dissipative divertor operation at core density (n e/n GW), neutral fueling and impurity influx most compatible with high performance plasma scenarios and reactor relevant plasma facing components (PFCs). This paper highlights the current progress and near-term strategies of boundary/PMI research on DIII-D.

Developing and validating advanced divertor solutions on DIII-D for next-step fusion devices

DOE PAGES

Guo, H. Y.; Hill, D. N.; Leonard, A. W.; ...

2016-09-14

A major challenge facing the design and operation of next-step high-power steady-state fusion devices is to develop a viable divertor solution with order-of-magnitude increases in power handling capability relative to present experience, while having acceptable divertor target plate erosion and being compatible with maintaining good core plasma confinement. A new initiative has been launched on DIII-D to develop the scientific basis for design, installation, and operation of an advanced divertor to evaluate boundary plasma solutions applicable to next step fusion experiments beyond ITER. Developing the scientific basis for fusion reactor divertor solutions must necessarily follow three lines of research, whichmore » we plan to pursue in DIII-D: (1) Advance scientific understanding and predictive capability through development and comparison between state-of-the art computational models and enhanced measurements using targeted parametric scans; (2) Develop and validate key divertor design concepts and codes through innovative variations in physical structure and magnetic geometry; (3) Assess candidate materials, determining the implications for core plasma operation and control, and develop mitigation techniques for any deleterious effects, incorporating development of plasma-material interaction models. These efforts will lead to design, installation, and evaluation of an advanced divertor for DIII-D to enable highly dissipative divertor operation at core density (n e/n GW), neutral fueling and impurity influx most compatible with high performance plasma scenarios and reactor relevant plasma facing components (PFCs). In conclusion, this paper highlights the current progress and near-term strategies of boundary/PMI research on DIII-D.« less

Crossword Puzzles as a Learning Tool for Vocabulary Development

ERIC Educational Resources Information Center

Orawiwatnakul, Wiwat

2013-01-01

Introduction: Since vocabulary is a key basis on which reading achievement depends, various vocabulary acquisition techniques have become pivotal. Among the many teaching approaches, traditional or otherwise, the use of crossword puzzles seems to offer potential and a solution for the problem of learning vocabulary. Method: This study was…

A Solution in Search of a Problem: Bibliometrics and Libraries.

ERIC Educational Resources Information Center

Wallace, Danny P.

1987-01-01

The literature of bibliometrics suggests that the results of bibliometric studies can be of practical use in libraries by providing a scientific basis for collection management decisions. Reports on the application of these studies are virtually nonexistent and a number of reasons for this are suggested. (EM)

School Finance Reform: Factors that Mediate Legal Initiatives.

ERIC Educational Resources Information Center

Sweetland, Scott R.

2000-01-01

Although the Ohio Supreme Court announced its unconstitutionality verdict 3 years ago, litigation and outcomes are incomplete. Due to legislative and referenda failures, implementation has reverted to the judiciary branch. An effective solution may be to address school-finance reform on a case-by-case basis. (Contains 35 references.) (MLH)

40 CFR Appendix to Subpart Eee of... - Quality Assurance Procedures for Continuous Emissions Monitors Used for Hazardous Waste Combustors

Code of Federal Regulations, 2010 CFR

2010-07-01

... certification. 11. Maintaining and ensuring current certification or naming of cylinder gasses, metal solutions... reported in the English system of units, at 7 percent oxygen, 20 °C, and on a dry basis. 6.7Rounding and...

Theaters and Auditoriums. Second Edition.

ERIC Educational Resources Information Center

Burris-Meyer, Harold; Cole, Edward C.

Facilities for the performing arts are examined as to associated problems and possible design solutions. Also included are auditoriums which may not be directly related to theater functions but have similar problems and needs. Existing facilities serve as a basis for the subsequent critical analysis of certain areas and development of optimal…

Control of Chemical Equilibrium by Solvent: A Basis for Teaching Physical Chemistry of Solutions

ERIC Educational Resources Information Center

Prezhdo, Oleg V.; Craig, Colleen F.; Fialkov, Yuriy; Prezhdo, Victor V.

2007-01-01

The study demonstrates that the solvent present in a system can highly alter and control the chemical equilibrium of a system. The results show that the dipole moment and polarizibility of a system can be highly altered by using different mixed solvents.

Acid Rain, pH & Acidity: A Common Misinterpretation.

ERIC Educational Resources Information Center

Clark, David B.; Thompson, Ronald E.

1989-01-01

Illustrates the basis for misleading statements about the relationship between pH and acid content in acid rain. Explains why pH cannot be used as a measure of acidity for rain or any other solution. Suggests that teachers present acidity and pH as two separate and distinct concepts. (RT)

Nasal Electrophoresis

DTIC Science & Technology

1960-10-06

wadding turundaf? into the n^sal cavity, the location of the indifferent electrode in the region of the occipital ’foramen, etc.)« On the "basis of our... neuralgias öf the trieeKinal nerve. In these cases we use Ionisation with a solution of novocaine (4$) and dijnedrol (0.5*) according to the; second

A Constructive Controversy Approach to "Case Studies"

ERIC Educational Resources Information Center

Bird, Sharon R.; Erickson, Karla A.

2010-01-01

On the basis of analysis of student responses to a case study titled "Drinks and Dinner," the authors evaluate the pedagogical potential of using constructive controversy case studies to teach about inequality. "Drinks and Dinner" is designed to capture the complexity of social interactions that defy simple solutions to engage students in…

Stereochemical analysis of (+)-limonene using theoretical and experimental NMR and chiroptical data

NASA Astrophysics Data System (ADS)

Reinscheid, F.; Reinscheid, U. M.

2016-02-01

Using limonene as test molecule, the success and the limitations of three chiroptical methods (optical rotatory dispersion (ORD), electronic and vibrational circular dichroism, ECD and VCD) could be demonstrated. At quite low levels of theory (mpw1pw91/cc-pvdz, IEFPCM (integral equation formalism polarizable continuum model)) the experimental ORD values differ by less than 10 units from the calculated values. The modelling in the condensed phase still represents a challenge so that experimental NMR data were used to test for aggregation and solvent-solute interactions. After establishing a reasonable structural model, only the ECD spectra prediction showed a decisive dependence on the basis set: only augmented (in the case of Dunning's basis sets) or diffuse (in the case of Pople's basis sets) basis sets predicted the position and shape of the ECD bands correctly. Based on these result we propose a procedure to assign the absolute configuration (AC) of an unknown compound using the comparison between experimental and calculated chiroptical data.

Development and comparison of advanced reduced-basis methods for the transient structural analysis of unconstrained structures

NASA Technical Reports Server (NTRS)

Mcgowan, David M.; Bostic, Susan W.; Camarda, Charles J.

1993-01-01

The development of two advanced reduced-basis methods, the force derivative method and the Lanczos method, and two widely used modal methods, the mode displacement method and the mode acceleration method, for transient structural analysis of unconstrained structures is presented. Two example structural problems are studied: an undamped, unconstrained beam subject to a uniformly distributed load which varies as a sinusoidal function of time and an undamped high-speed civil transport aircraft subject to a normal wing tip load which varies as a sinusoidal function of time. These example problems are used to verify the methods and to compare the relative effectiveness of each of the four reduced-basis methods for performing transient structural analyses on unconstrained structures. The methods are verified with a solution obtained by integrating directly the full system of equations of motion, and they are compared using the number of basis vectors required to obtain a desired level of accuracy and the associated computational times as comparison criteria.

An integrated theoretical and experimental investigation of insensitive munition compounds adsorption on cellulose, cellulose triacetate, chitin and chitosan surfaces.

PubMed

Gurtowski, Luke A; Griggs, Chris S; Gude, Veera G; Shukla, Manoj K

2018-02-01

This manuscript reports results of combined computational chemistry and batch adsorption investigation of insensitive munition compounds, 2,4-dinitroanisole (DNAN), triaminotrinitrobenzene (TATB), 1,1-diamino-2,2-dinitroethene (FOX-7) and nitroguanidine (NQ), and traditional munition compound 2,4,6-trinitrotoluene (TNT) on the surfaces of cellulose, cellulose triacetate, chitin and chitosan biopolymers. Cellulose, cellulose triacetate, chitin and chitosan were modeled as trimeric form of the linear chain of 4 C 1 chair conformation of β-d-glucopyranos, its triacetate form, β-N-acetylglucosamine and D-glucosamine, respectively, in the 1➔4 linkage. Geometries were optimized at the M062X functional level of the density functional theory (DFT) using the 6-31G(d,p) basis set in the gas phase and in the bulk water solution using the conductor-like polarizable continuum model (CPCM) approach. The nature of potential energy surfaces of the optimized geometries were ascertained through the harmonic vibrational frequency analysis. The basis set superposition error (BSSE) corrected interaction energies were obtained using the 6-311G(d,p) basis set at the same theoretical level. The computed BSSE in the gas phase was used to correct interaction energy in the bulk water solution. Computed and experimental results regarding the ability of considered surfaces in adsorbing the insensitive munitions compounds are discussed. Copyright © 2017. Published by Elsevier B.V.

Quantum and electromagnetic propagation with the conjugate symmetric Lanczos method.

PubMed

Acevedo, Ramiro; Lombardini, Richard; Turner, Matthew A; Kinsey, James L; Johnson, Bruce R

2008-02-14

The conjugate symmetric Lanczos (CSL) method is introduced for the solution of the time-dependent Schrodinger equation. This remarkably simple and efficient time-domain algorithm is a low-order polynomial expansion of the quantum propagator for time-independent Hamiltonians and derives from the time-reversal symmetry of the Schrodinger equation. The CSL algorithm gives forward solutions by simply complex conjugating backward polynomial expansion coefficients. Interestingly, the expansion coefficients are the same for each uniform time step, a fact that is only spoiled by basis incompleteness and finite precision. This is true for the Krylov basis and, with further investigation, is also found to be true for the Lanczos basis, important for efficient orthogonal projection-based algorithms. The CSL method errors roughly track those of the short iterative Lanczos method while requiring fewer matrix-vector products than the Chebyshev method. With the CSL method, only a few vectors need to be stored at a time, there is no need to estimate the Hamiltonian spectral range, and only matrix-vector and vector-vector products are required. Applications using localized wavelet bases are made to harmonic oscillator and anharmonic Morse oscillator systems as well as electrodynamic pulse propagation using the Hamiltonian form of Maxwell's equations. For gold with a Drude dielectric function, the latter is non-Hermitian, requiring consideration of corrections to the CSL algorithm.

Two dimensional J-matrix approach to quantum scattering

NASA Astrophysics Data System (ADS)

Olumegbon, Ismail Adewale

We present an extension of the J-matrix method of scattering to two dimensions in cylindrical coordinates. In the J-matrix approach we select a zeroth order Hamiltonian, H0, which is exactly solvable in the sense that we select a square integrable basis set that enable us to have an infinite tridiagonal representation for H0. Expanding the wavefunction in this basis makes the wave equation equivalent to a three-term recursion relation for the expansion coefficients. Consequently, finding solutions of the recursion relation is equivalent to solving the original H0 problem (i.e., determining the expansion coefficients of the system's wavefunction). The part of the original potential interaction which cannot be brought to an exact tridiagonal form is cut in an NxN basis space and its matrix elements are computed numerically using Gauss quadrature approach. Hence, this approach embodies powerful tools in the analysis of solutions of the wave equation by exploiting the intimate connection and interplay between tridiagonal matrices and the theory of orthogonal polynomials. In such analysis, one is at liberty to employ a wide range of well established methods and numerical techniques associated with these settings such as quadrature approximation and continued fractions. To demonstrate the utility, usefulness, and accuracy of the extended method we use it to obtain the bound states for an illustrative short range potential problem.

Two dimensional J-matrix approach to quantum scattering

NASA Astrophysics Data System (ADS)

Olumegbon, Ismail Adewale

2013-01-01

We present an extension of the J-matrix method of scattering to two dimensions in cylindrical coordinates. In the J-matrix approach we select a zeroth order Hamiltonian, H0, which is exactly solvable in the sense that we select a square integrable basis set that enable us to have an infinite tridiagonal representation for H0. Expanding the wavefunction in this basis makes the wave equation equivalent to a three-term recursion relation for the expansion coefficients. Consequently, finding solutions of the recursion relation is equivalent to solving the original H0 problem (i.e., determining the expansion coefficients of the system's wavefunction). The part of the original potential interaction which cannot be brought to an exact tridiagonal form is cut in an NxN basis space and its matrix elements are computed numerically using Gauss quadrature approach. Hence, this approach embodies powerful tools in the analysis of solutions of the wave equation by exploiting the intimate connection and interplay between tridiagonal matrices and the theory of orthogonal polynomials. In such analysis, one is at liberty to employ a wide range of well established methods and numerical techniques associated with these settings such as quadrature approximation and continued fractions. To demonstrate the utility, usefulness, and accuracy of the extended method we use it to obtain the bound states for an illustrative short range potential problem.

A variational numerical method based on finite elements for the nonlinear solution characteristics of the periodically forced Chen system

NASA Astrophysics Data System (ADS)

Khan, Sabeel M.; Sunny, D. A.; Aqeel, M.

2017-09-01

Nonlinear dynamical systems and their solutions are very sensitive to initial conditions and therefore need to be approximated carefully. In this article, we present and analyze nonlinear solution characteristics of the periodically forced Chen system with the application of a variational method based on the concept of finite time-elements. Our approach is based on the discretization of physical time space into finite elements where each time-element is mapped to a natural time space. The solution of the system is then determined in natural time space using a set of suitable basis functions. The numerical algorithm is presented and implemented to compute and analyze nonlinear behavior at different time-step sizes. The obtained results show an excellent agreement with the classical RK-4 and RK-5 methods. The accuracy and convergence of the method is shown by comparing numerically computed results with the exact solution for a test problem. The presented method has shown a great potential in dealing with the solutions of nonlinear dynamical systems and thus can be utilized in delineating different features and characteristics of their solutions.

Efficient ensemble system based on the copper binding motif for highly sensitive and selective detection of cyanide ions in 100% aqueous solutions by fluorescent and colorimetric changes.

PubMed

Jung, Kwan Ho; Lee, Keun-Hyeung

2015-09-15

A peptide-based ensemble for the detection of cyanide ions in 100% aqueous solutions was designed on the basis of the copper binding motif. 7-Nitro-2,1,3-benzoxadiazole-labeled tripeptide (NBD-SSH, NBD-SerSerHis) formed the ensemble with Cu(2+), leading to a change in the color of the solution from yellow to orange and a complete decrease of fluorescence emission. The ensemble (NBD-SSH-Cu(2+)) sensitively and selectively detected a low concentration of cyanide ions in 100% aqueous solutions by a colorimetric change as well as a fluorescent change. The addition of cyanide ions instantly removed Cu(2+) from the ensemble (NBD-SSH-Cu(2+)) in 100% aqueous solutions, resulting in a color change of the solution from orange to yellow and a "turn-on" fluorescent response. The detection limits for cyanide ions were lower than the maximum allowable level of cyanide ions in drinking water set by the World Health Organization. The peptide-based ensemble system is expected to be a potential and practical way for the detection of submicromolar concentrations of cyanide ions in 100% aqueous solutions.

Model of transient drug diffusion across cornea.

PubMed

Zhang, Wensheng; Prausnitz, Mark R; Edwards, Aurélie

2004-09-30

A mathematical model of solute transient diffusion across the cornea to the anterior chamber of the eye was developed for topical drug delivery. Solute bioavailability was predicted given solute molecular radius and octanol-to-water distribution coefficient (Phi), ocular membrane ultrastructural parameters, tear fluid hydrodynamics, as well as solute distribution volume (Vd) and clearance rate (Cla) in the anterior chamber. The results suggest that drug bioavailability is primarily determined by solute lipophilicity. In human eyes, bioavailability is predicted to range between 1% and 5% for lipophilic molecules (Phi>1), and to be less than 0.5% for hydrophilic molecules (Phi<0.01). The simulations indicate that the distribution coefficient that maximizes bioavailability is on the order of 10. It was also found that the maximum solute concentration in the anterior chamber (Cmax) and the time needed to reach Cmax significantly depend on Phi, Vd, and Cla. Consistent with experimental findings, model predictions suggest that drug bioavailability can be increased by lowering the conjunctival-to-corneal permeability ratio and reducing precorneal solute drainage. Because of its mechanistic basis, this model will be useful to predict drug transport kinetics and bioavailability for new compounds and in diseased eyes.

High-volume manufacturing device overlay process control

NASA Astrophysics Data System (ADS)

Lee, Honggoo; Han, Sangjun; Woo, Jaeson; Lee, DongYoung; Song, ChangRock; Heo, Hoyoung; Brinster, Irina; Choi, DongSub; Robinson, John C.

2017-03-01

Overlay control based on DI metrology of optical targets has been the primary basis for run-to-run process control for many years. In previous work we described a scenario where optical overlay metrology is performed on metrology targets on a high frequency basis including every lot (or most lots) at DI. SEM based FI metrology is performed ondevice in-die as-etched on an infrequent basis. Hybrid control schemes of this type have been in use for many process nodes. What is new is the relative size of the NZO as compared to the overlay spec, and the need to find more comprehensive solutions to characterize and control the size and variability of NZO at the 1x nm node: sampling, modeling, temporal frequency and control aspects, as well as trade-offs between SEM throughput and accuracy.

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

Rai, R.N., E-mail: rn_rai@yahoo.co.in; Kant, Shiva; Reddi, R.S.B.

Urea is an attractive material for frequency conversion of high power lasers to UV (for wavelength down to 190 nm), but its usage is hindered due to its hygroscopic nature, though there is no alternative organic NLO crystal which could be transparent up to 190 nm. The hygroscopic character of urea has been modified by making the solid solution (UCNB) of urea (U) and p-chloronitrobenzene (CNB). The formation of the solid solution of CNB in U is explained on the basis of phase diagram, powder XRD, FTIR, elemental analysis and single crystal XRD studies. The solubility of U, CNB andmore » UCNB in ethanol solution is evaluated at different temperatures. Transparent single crystals of UCNB are grown from its saturated solution in ethanol. Optical properties e.g., second harmonic generation (SHG), refractive index and the band gap for UCNB crystal were measured and their values were compared with the parent compounds. Besides modification in hygroscopic nature, UCNB has also shown the higher SHG signal and mechanical hardness in comparison to urea crystal. - Highlights: • The hygroscopic character of urea was modified by making the solid solution • Solid solution formation is support by elemental, powder- and single crystal XRD • Crystal of solid solution has higher SHG signal and mechanical stability. • Refractive index and band gap of solid solution crystal have determined.« less

Direct prediction of the solute softening-to-hardening transition in W–Re alloys using stochastic simulations of screw dislocation motion

NASA Astrophysics Data System (ADS)

Zhao, Yue; Marian, Jaime

2018-06-01

Interactions among dislocations and solute atoms are the basis of several important processes in metal plasticity. In body-centered cubic (bcc) metals and alloys, low-temperature plastic flow is controlled by screw dislocation glide, which is known to take place by the nucleation and sideward relaxation of kink pairs across two consecutive Peierls valleys. In alloys, dislocations and solutes affect each other’s kinetics via long-range stress field coupling and short-range inelastic interactions. It is known that in certain substitutional bcc alloys a transition from solute softening to solute hardening is observed at a critical concentration. In this paper, we develop a kinetic Monte Carlo model of screw dislocation glide and solute diffusion in substitutional W–Re alloys. We find that dislocation kinetics is governed by two competing mechanisms. At low solute concentrations, nucleation is enhanced by the softening of the Peierls stress, which dominates over the elastic repulsion of Re atoms on kinks. This trend is reversed at higher concentrations, resulting in a minimum in the flow stress that is concentration and temperature dependent. This minimum marks the transition from solute softening to hardening, which is found to be in reasonable agreement with experiments.

Rotational Dynamics of Solutes with Multiple Single Bond Axes Studied by Infrared Pump-Probe Spectroscopy.

PubMed

Okuda, Masaki; Ohta, Kaoru; Tominaga, Keisuke

2018-02-01

To investigate the relationship between the structural degrees of freedom around a vibrational probe and the rotational relaxation process of a solute in solution, we studied the anisotropy decays of three different N 3 -derivatized amino acids in primary alcohol solutions. By performing polarization-controlled IR pump-probe measurements, we reveal that the anisotropy decays of the vibrational probe molecules in 1-alcohol solutions possess two decay components, at subpicosecond and picosecond time scales. On the basis of results showing that the fast relaxation component is insensitive to the vibrational probe molecule, we suggest that the anisotropy decay of the N 3 group on a subpicosecond time scale results from a local, small-amplitude fluctuation of the flexible vibrational probe, which does not depend on the details of its molecular structure. However, the slow relaxation component depends on the solute: with longer alkyl chains attached to the N 3 group, the anisotropy decay of the slow component is faster. Consequently, we conclude that the slow relaxation component corresponds to the reorientational motion of the N 3 group correlated with other intramolecular rotational motions (e.g., rotational motions of the neighboring alkyl chain). Our experimental results provide important insight into understanding the rotational dynamics of solutes with multiple single bond axes in solution.

Municipal wastewater spiramycin removal by conventional treatments and heterogeneous photocatalysis.

PubMed

Lofrano, G; Libralato, G; Casaburi, A; Siciliano, A; Iannece, P; Guida, M; Pucci, L; Dentice, E F; Carotenuto, M

2018-05-15

This study assessed the effects and removal options of the macrolide spiramycin, currently used for both in human and veterinary medicine- with a special focus on advanced oxidation processes based on heterogeneous TiO 2 _ assisted photocatalysis. Spiramycin real concentrations were investigated on a seasonal basis in a municipal wastewater treatment plant (up to 35μgL -1 ), while its removal kinetics were studied considering both aqueous solutions and real wastewater samples, including by-products toxicity assessment. High variability of spiramycin removal by activated sludge treatments (from 9% (wintertime) to >99.9% (summertime)) was observed on a seasonal basis. Preliminary results showed that a total spiramycin removal (>99.9%) is achieved with 0.1gL -1 of TiO 2 in aqueous solution after 80min. Integrated toxicity showed residual slight acute effects in the photocatalytic treated solutions, independently from the amount of TiO 2 used, and could be linked to the presence of intermediate compounds. Photolysis of wastewater samples collected after activated sludge treatment during summer season (SPY 5μgL -1 ) allowed a full SPY removal after 80min. When photocatalysis with 0.1gL -1 of TiO 2 was carried out in wastewater samples collected in winter season (SPY 30μgL -1 ) after AS treatment, SPY removal was up to 91% after 80min. Copyright © 2017 Elsevier B.V. All rights reserved.

Predicting soil formation on the basis of transport-limited chemical weathering

NASA Astrophysics Data System (ADS)

Yu, Fang; Hunt, Allen Gerhard

2018-01-01

Soil production is closely related to chemical weathering. It has been shown that, under the assumption that chemical weathering is limited by solute transport, the process of soil production is predictable. However, solute transport in soil cannot be described by Gaussian transport. In this paper, we propose an approach based on percolation theory describing non-Gaussian transport of solute to predict soil formation (the net production of soil) by considering both soil production from chemical weathering and removal of soil from erosion. Our prediction shows agreement with observed soil depths in the field. Theoretical soil formation rates are also compared with published rates predicted using soil age-profile thickness (SAST) method. Our formulation can be incorporated directly into landscape evolution models on a point-to-point basis as long as such models account for surface water routing associated with overland flow. Further, our treatment can be scaled-up to address complications associated with continental-scale applications, including those from climate change, such as changes in vegetation, or surface flow organization. The ability to predict soil formation rates has implications for understanding Earth's climate system on account of the relationship to chemical weathering of silicate minerals with the associated drawdown of atmospheric carbon, but it is also important in geomorphology for understanding landscape evolution, including for example, the shapes of hillslopes, and the net transport of sediments to sedimentary basins.

Min-Max Spaces and Complexity Reduction in Min-Max Expansions

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

Gaubert, Stephane, E-mail: Stephane.Gaubert@inria.fr; McEneaney, William M., E-mail: wmceneaney@ucsd.edu

2012-06-15

Idempotent methods have been found to be extremely helpful in the numerical solution of certain classes of nonlinear control problems. In those methods, one uses the fact that the value function lies in the space of semiconvex functions (in the case of maximizing controllers), and approximates this value using a truncated max-plus basis expansion. In some classes, the value function is actually convex, and then one specifically approximates with suprema (i.e., max-plus sums) of affine functions. Note that the space of convex functions is a max-plus linear space, or moduloid. In extending those concepts to game problems, one finds amore » different function space, and different algebra, to be appropriate. Here we consider functions which may be represented using infima (i.e., min-max sums) of max-plus affine functions. It is natural to refer to the class of functions so represented as the min-max linear space (or moduloid) of max-plus hypo-convex functions. We examine this space, the associated notion of duality and min-max basis expansions. In using these methods for solution of control problems, and now games, a critical step is complexity-reduction. In particular, one needs to find reduced-complexity expansions which approximate the function as well as possible. We obtain a solution to this complexity-reduction problem in the case of min-max expansions.« less

Classical Electrodynamics: Lecture notes

NASA Astrophysics Data System (ADS)

Likharev, Konstantin K.

2018-06-01

Essential Advanced Physics is a series comprising four parts: Classical Mechanics, Classical Electrodynamics, Quantum Mechanics and Statistical Mechanics. Each part consists of two volumes, Lecture notes and Problems with solutions, further supplemented by an additional collection of test problems and solutions available to qualifying university instructors. This volume, Classical Electrodynamics: Lecture notes is intended to be the basis for a two-semester graduate-level course on electricity and magnetism, including not only the interaction and dynamics charged point particles, but also properties of dielectric, conducting, and magnetic media. The course also covers special relativity, including its kinematics and particle-dynamics aspects, and electromagnetic radiation by relativistic particles.

Monte Carlo Simulation of the Rapid Crystallization of Bismuth-Doped Silicon

NASA Technical Reports Server (NTRS)

Jackson, Kenneth A.; Gilmer, George H.; Temkin, Dmitri E.

1995-01-01

In this Letter we report Ising model simulations of the growth of alloys which predict quite different behavior near and far from equilibrium. Our simulations reproduce the phenomenon which has been termed 'solute trapping,' where concentrations of solute, which are far in excess of the equilibrium concentrations, are observed in the crystal after rapid crystallization. This phenomenon plays an important role in many processes which involve first order phase changes which take place under conditions far from equilibrium. The underlying physical basis for it has not been understood, but these Monte Carlo simulations provide a powerful means for investigating it.

Maximum range of a projectile launched from a height h: a non-calculus treatment

NASA Astrophysics Data System (ADS)

Ganci, S.; Lagomarsino, D.

2014-07-01

The classical example of problem solving, maximizing the range of a projectile launched from height h with velocity v over the ground level, has received various solutions. In some of these, one can find the maximization of the range R by differentiating R as a function of an independent variable or through the implicit differentiation in Cartesian or polar coordinates. In other papers, various elegant non-calculus solutions can be found. In this paper, this problem is revisited on the basis of the elementary analytical geometry and the trigonometry only.

Reduced and simplified chemical kinetics for air dissociation using Computational Singular Perturbation

NASA Technical Reports Server (NTRS)

Goussis, D. A.; Lam, S. H.; Gnoffo, P. A.

1990-01-01

The Computational Singular Perturbation CSP methods is employed (1) in the modeling of a homogeneous isothermal reacting system and (2) in the numerical simulation of the chemical reactions in a hypersonic flowfield. Reduced and simplified mechanisms are constructed. The solutions obtained on the basis of these approximate mechanisms are shown to be in very good agreement with the exact solution based on the full mechanism. Physically meaningful approximations are derived. It is demonstrated that the deduction of these approximations from CSP is independent of the complexity of the problem and requires no intuition or experience in chemical kinetics.

Symmetry analysis of a model for the exercise of a barrier option

NASA Astrophysics Data System (ADS)

O'Hara, J. G.; Sophocleous, C.; Leach, P. G. L.

2013-09-01

A barrier option takes into account the possibility of an unacceptable change in the price of the underlying stock. Such a change could carry considerable financial loss. We examine one model based upon the Black-Scholes-Merton Equation and determine the functional forms of the barrier function and rebate function which are consistent with a solution of the underlying evolution partial differential equation using the Lie Theory of Extended Groups. The solution is consistent with the possibility of no rebate and the barrier function is very similar to one adopted on an heuristic basis.

A new operational approach for solving fractional variational problems depending on indefinite integrals

NASA Astrophysics Data System (ADS)

Ezz-Eldien, S. S.; Doha, E. H.; Bhrawy, A. H.; El-Kalaawy, A. A.; Machado, J. A. T.

2018-04-01

In this paper, we propose a new accurate and robust numerical technique to approximate the solutions of fractional variational problems (FVPs) depending on indefinite integrals with a type of fixed Riemann-Liouville fractional integral. The proposed technique is based on the shifted Chebyshev polynomials as basis functions for the fractional integral operational matrix (FIOM). Together with the Lagrange multiplier method, these problems are then reduced to a system of algebraic equations, which greatly simplifies the solution process. Numerical examples are carried out to confirm the accuracy, efficiency and applicability of the proposed algorithm

Plasma Induced Degradation of Aniline in Aqueous Solution

NASA Astrophysics Data System (ADS)

Gao, Jin-zhang; Gai, Ke; Lu, Quan-fang; Liu, Yong-jun; Wang, Xiao-yan; Deng, Hua-ling; Hu, Zhong-ai

2002-04-01

In this paper, the degradation of aniline by plasma which was generated in a localized zone between an electrolytic solution and an anode was reported. The influence of the initial concentration, temperature, pH and different mediums of aniline on the reaction kinetic was investigated. The results showed that temperature had a remarkable effect on the degradation of aniline, but the concentration had no appreciable effect on the degradation. There is a maximum elimination rate on the degradation of aniline in neutral condition. Iron (II) and other cations had a remarkable catalytic action on it. On the basis of the detailed analysis of the kinetical consideration, it was demonstrated that the oxidative degradation would be a first-order reaction. Some of the intermediate products of the degradatio process in the solution were detected by HPLC.

Solution of free-boundary problems using finite-element/Newton methods and locally refined grids - Application to analysis of solidification microstructure

NASA Technical Reports Server (NTRS)

Tsiveriotis, K.; Brown, R. A.

1993-01-01

A new method is presented for the solution of free-boundary problems using Lagrangian finite element approximations defined on locally refined grids. The formulation allows for direct transition from coarse to fine grids without introducing non-conforming basis functions. The calculation of elemental stiffness matrices and residual vectors are unaffected by changes in the refinement level, which are accounted for in the loading of elemental data to the global stiffness matrix and residual vector. This technique for local mesh refinement is combined with recently developed mapping methods and Newton's method to form an efficient algorithm for the solution of free-boundary problems, as demonstrated here by sample calculations of cellular interfacial microstructure during directional solidification of a binary alloy.

An Assessment of Artificial Compressibility and Pressure Projection Methods for Incompressible Flow Simulations

NASA Technical Reports Server (NTRS)

Kwak, Dochan; Kiris, C.; Smith, Charles A. (Technical Monitor)

1998-01-01

Performance of the two commonly used numerical procedures, one based on artificial compressibility method and the other pressure projection method, are compared. These formulations are selected primarily because they are designed for three-dimensional applications. The computational procedures are compared by obtaining steady state solutions of a wake vortex and unsteady solutions of a curved duct flow. For steady computations, artificial compressibility was very efficient in terms of computing time and robustness. For an unsteady flow which requires small physical time step, pressure projection method was found to be computationally more efficient than an artificial compressibility method. This comparison is intended to give some basis for selecting a method or a flow solution code for large three-dimensional applications where computing resources become a critical issue.

Enhancement of Chlorella vulgaris harvesting via the electro-coagulation-flotation (ECF) method.

PubMed

Wong, Y K; Ho, Y H; Leung, H M; Ho, K C; Yau, Y H; Yung, K K L

2017-04-01

This article explores the potential of using an electro-coagulation-flotation (ECF) harvester to allow flotation of microalgae cells for surface harvesting. A response surface methodology (RSM) model was used to optimize ECF harvesting by adjusting electrode plate material, electrode plate number, charge of the electrodes, electrolyte concentration, and pH value of the culture solution. The result revealed that three aluminum electrode plates (one anode and two cathodes), brine solution (8 g/L), and acidity (pH = 4) of culture solution (optimized ECF harvester) The highest flocculant concentration was measured at 2966 mg/L after 60 min and showed a 79.8 % increase of flocculation concentration. Such results can provide a basis for designing a large-scale microalgae harvester for commercial use in the future.

A Context-Aware Solution in Mobile Language Learning

ERIC Educational Resources Information Center

Fatahipour, Majid; Ghaseminajm, Mahnaz

2014-01-01

Despite obvious benefits, some challenges exist in the way of sustainable utilization of mobile phone technology for language learning tasks. This paper shows how these challenges can be better addressed in the light of recent advancements in mobile phone technology, like context aware mobile learning, informed with a sound pedagogical basis for…

Joint Profit Maximization, Negotiation, and the Determinacy of Price in Bilateral Monopoly.

ERIC Educational Resources Information Center

Truett, Dale B.; Truett, Lila J.

1993-01-01

Examines the case of bilateral monopoly in the context of joint profit-maximizing solutions. Asserts that, although bilateral monopoly is sometimes viewed as a theoretical model with few real-world applications, the elements of negotiations it contains form the basis for contracts between input sellers and input buyers. (CFR)

The Neural Basis of Insight Problem Solving: An Event-Related Potential Study

ERIC Educational Resources Information Center

Qiu, Jiang; Li, Hong; Yang, Dong; Luo, Yuejia; Li, Ying; Wu, Zhenzhen; Zhang, Qinglin

2008-01-01

The electrophysiological correlates of successful insight problem solving (Chinese logogriphs) were studied in 18 healthy subjects using high-density event-related potentials (ERPs). A new experimental paradigm (learning-testing model) was adopted in order to make subjects find a solution on their own initiative rather than receive an answer…

Diversity in Information Technology Education: Issues and Controversies

ERIC Educational Resources Information Center

Trajkovski, Goran, Ed.

2006-01-01

"Diversity in Information Technology Education: Issues and Controversies" sheds light on the status of diversity in the field of IT education. It identifies a wide range of problems that educators face on a daily basis, and gives practical, applicable solutions, mainly by showcasing successful and replicable examples. The chapters in "Diversity in…

Replacement Migration: Is It a Solution to Declining and Ageing Populations?

ERIC Educational Resources Information Center

United Nations, New York, NY. Dept. of Economic and Social Affairs.

The United Nations (UN) Population Division monitors fertility, mortality, and migration trends for all countries as a basis for producing the official UN population estimates and projections. Among recent demographic trends, two are prominent: (1) population decline and (2) population aging. Focusing on these two critical trends, a study…

Corruption in the System of Higher Education: Problems and Ways to Prevent Them

ERIC Educational Resources Information Center

Gostev, A. N.; Demchenko, T. S.; Borisova, E. A.

2015-01-01

On the basis of an analysis of the literature, social practice, and the results of a concrete sociological survey, the article examines the main problems of education in Russia today, the ways they are conditioned by corruption, and possible solutions. [This article was translated by Kim Braithwaite.

Social Explanation and Political Accountability: Two Related Problems with a Single Solution.

ERIC Educational Resources Information Center

McPherson, Andrew; And Others

Governing bodies that are quasi-rational, representative, and democratic are accountable to those they govern in much the same way that social scientists are accountable to the academic community. Since they both appeal to rationality as the basis of their actions, governments and scientists must use epistemologically adequate procedures to…

Undergraduate Students' Preference for Procedural to Conceptual Solutions to Mathematical Problems

ERIC Educational Resources Information Center

Engelbrecht, Johann; Bergsten, Christer; Kagesten, Owe

2009-01-01

This article reports on a collaboration project between South Africa and Sweden, in which we want to investigate whether the emphasis in undergraduate mathematics courses for engineering students should be more conceptual than the current traditional way of teaching. On the basis of a review of the distinction between conceptual and procedural…

Multigenerational Households: Problems and Solutions from Three Points of View.

ERIC Educational Resources Information Center

Feinauer, Leslie L.; And Others

Research on family relationships has indicated that the family is the primary basis of security for adults in later life. To explore the family environment and interactional experience of multigenerational families in which the elderly grandparent is chronically ill, 12 families (12 grandparents, 13 adult children, and 11 grandchildren) completed…

Security Metrics: A Solution in Search of a Problem

ERIC Educational Resources Information Center

Rosenblatt, Joel

2008-01-01

Computer security is one of the most complicated and challenging fields in technology today. A security metrics program provides a major benefit: looking at the metrics on a regular basis offers early clues to changes in attack patterns or environmental factors that may require changes in security strategy. The term "security metrics"…

Intimacy Is a Transdiagnostic Problem for Cognitive Behavior Therapy: Functional Analytical Psychotherapy Is a Solution

ERIC Educational Resources Information Center

Wetterneck, Chad T.; Hart, John M.

2012-01-01

Problems with intimacy and interpersonal issues are exhibited across most psychiatric disorders. However, most of the targets in Cognitive Behavioral Therapy are primarily intrapersonal in nature, with few directly involved in interpersonal functioning and effective intimacy. Functional Analytic Psychotherapy (FAP) provides a behavioral basis for…

Marrying Citizens and Educators in Decision Making

ERIC Educational Resources Information Center

Leighninger, Matt

2005-01-01

The growing attraction between citizens and educators can form the basis of a fruitful school-community relationship. This new way of connecting, in which large numbers of people meet regularly to talk about school issues and find solutions, goes far beyond blue-ribbon commissions and school-business partnerships. To make the marriage last,…

ReaCog, a Minimal Cognitive Controller Based on Recruitment of Reactive Systems.

PubMed

Schilling, Malte; Cruse, Holk

2017-01-01

It has often been stated that for a neuronal system to become a cognitive one, it has to be large enough. In contrast, we argue that a basic property of a cognitive system, namely the ability to plan ahead, can already be fulfilled by small neuronal systems. As a proof of concept, we propose an artificial neural network, termed reaCog, that, first, is able to deal with a specific domain of behavior (six-legged-walking). Second, we show how a minor expansion of this system enables the system to plan ahead and deploy existing behavioral elements in novel contexts in order to solve current problems. To this end, the system invents new solutions that are not possible for the reactive network. Rather these solutions result from new combinations of given memory elements. This faculty does not rely on a dedicated system being more or less independent of the reactive basis, but results from exploitation of the reactive basis by recruiting the lower-level control structures in a way that motor planning becomes possible as an internal simulation relying on internal representation being grounded in embodied experiences.

Environmental assessment of different dewatering and drying methods on the basis of life cycle assessment.

PubMed

Stefaniak, J; Zelazna, A; Pawłowski, A

2014-01-01

Sewage sludge is an inevitable product of wastewater treatment in municipal wastewater plants and its amount has increased dramatically due to the growing number of sewage systems users. This sludge needs to be adequately treated in order to decrease its hazardous properties and any negative influence on the environment. In this paper, gate to gate analysis, on the basis of life cycle assessment (LCA), was carried out in order to compare the environmental impact of alternative ways of sludge processing employing a dewatering press and three different kinds of dryers - belt dryer, container dryer and batch dryer. SimaPro 7.2 software and Ecoinvent 2.2 database were used to estimate the carbon footprint and energy balance of these processes. The main energy consumption in the scenarios analyzed is caused by the drying process. The solution based on application of the batch dryer allows a saving of 39.6% of energy compared with the most energy-consuming solution using a belt dryer. Sludge processing using belt and container dryers cause greater environmental burdens.

The solution of private problems for optimization heat exchangers parameters

NASA Astrophysics Data System (ADS)

Melekhin, A.

2017-11-01

The relevance of the topic due to the decision of problems of the economy of resources in heating systems of buildings. To solve this problem we have developed an integrated method of research which allows solving tasks on optimization of parameters of heat exchangers. This method decides multicriteria optimization problem with the program nonlinear optimization on the basis of software with the introduction of an array of temperatures obtained using thermography. The author have developed a mathematical model of process of heat exchange in heat exchange surfaces of apparatuses with the solution of multicriteria optimization problem and check its adequacy to the experimental stand in the visualization of thermal fields, an optimal range of managed parameters influencing the process of heat exchange with minimal metal consumption and the maximum heat output fin heat exchanger, the regularities of heat exchange process with getting generalizing dependencies distribution of temperature on the heat-release surface of the heat exchanger vehicles, defined convergence of the results of research in the calculation on the basis of theoretical dependencies and solving mathematical model.

Reliable Real-Time Solution of Parametrized Partial Differential Equations: Reduced-Basis Output Bound Methods. Appendix 2

NASA Technical Reports Server (NTRS)

Prudhomme, C.; Rovas, D. V.; Veroy, K.; Machiels, L.; Maday, Y.; Patera, A. T.; Turinici, G.; Zang, Thomas A., Jr. (Technical Monitor)

2002-01-01

We present a technique for the rapid and reliable prediction of linear-functional outputs of elliptic (and parabolic) partial differential equations with affine parameter dependence. The essential components are (i) (provably) rapidly convergent global reduced basis approximations, Galerkin projection onto a space W(sub N) spanned by solutions of the governing partial differential equation at N selected points in parameter space; (ii) a posteriori error estimation, relaxations of the error-residual equation that provide inexpensive yet sharp and rigorous bounds for the error in the outputs of interest; and (iii) off-line/on-line computational procedures, methods which decouple the generation and projection stages of the approximation process. The operation count for the on-line stage, in which, given a new parameter value, we calculate the output of interest and associated error bound, depends only on N (typically very small) and the parametric complexity of the problem; the method is thus ideally suited for the repeated and rapid evaluations required in the context of parameter estimation, design, optimization, and real-time control.

A solution to the biodiversity paradox by logical deterministic cellular automata.

PubMed

Kalmykov, Lev V; Kalmykov, Vyacheslav L

2015-06-01

The paradox of biological diversity is the key problem of theoretical ecology. The paradox consists in the contradiction between the competitive exclusion principle and the observed biodiversity. The principle is important as the basis for ecological theory. On a relatively simple model we show a mechanism of indefinite coexistence of complete competitors which violates the known formulations of the competitive exclusion principle. This mechanism is based on timely recovery of limiting resources and their spatio-temporal allocation between competitors. Because of limitations of the black-box modeling there was a problem to formulate the exclusion principle correctly. Our white-box multiscale model of two-species competition is based on logical deterministic individual-based cellular automata. This approach provides an automatic deductive inference on the basis of a system of axioms, and gives a direct insight into mechanisms of the studied system. It is one of the most promising methods of artificial intelligence. We reformulate and generalize the competitive exclusion principle and explain why this formulation provides a solution of the biodiversity paradox. In addition, we propose a principle of competitive coexistence.

molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters

DOE PAGES

Bruneval, Fabien; Rangel, Tonatiuh; Hamed, Samia M.; ...

2016-07-12

Here, we summarize the MOLGW code that implements density-functional theory and many-body perturbation theory in a Gaussian basis set. The code is dedicated to the calculation of the many-body self-energy within the GW approximation and the solution of the Bethe–Salpeter equation. These two types of calculations allow the user to evaluate physical quantities that can be compared to spectroscopic experiments. Quasiparticle energies, obtained through the calculation of the GW self-energy, can be compared to photoemission or transport experiments, and neutral excitation energies and oscillator strengths, obtained via solution of the Bethe–Salpeter equation, are measurable by optical absorption. The implementation choicesmore » outlined here have aimed at the accuracy and robustness of calculated quantities with respect to measurements. Furthermore, the algorithms implemented in MOLGW allow users to consider molecules or clusters containing up to 100 atoms with rather accurate basis sets, and to choose whether or not to apply the resolution-of-the-identity approximation. Finally, we demonstrate the parallelization efficacy of the MOLGW code over several hundreds of processors.« less

Solution structure of Apaf-1 CARD and its interaction with caspase-9 CARD: a structural basis for specific adaptor/caspase interaction.

PubMed

Zhou, P; Chou, J; Olea, R S; Yuan, J; Wagner, G

1999-09-28

Direct recruitment and activation of caspase-9 by Apaf-1 through the homophilic CARD/CARD (Caspase Recruitment Domain) interaction is critical for the activation of caspases downstream of mitochondrial damage in apoptosis. Here we report the solution structure of the Apaf-1 CARD domain and its surface of interaction with caspase-9 CARD. Apaf-1 CARD consists of six tightly packed amphipathic alpha-helices and is topologically similar to the RAIDD CARD, with the exception of a kink observed in the middle of the N-terminal helix. By using chemical shift perturbation data, the homophilic interaction was mapped to the acidic surface of Apaf-1 CARD centered around helices 2 and 3. Interestingly, a significant portion of the chemically perturbed residues are hydrophobic, indicating that in addition to the electrostatic interactions predicted previously, hydrophobic interaction is also an important driving force underlying the CARD/CARD interaction. On the basis of the identified functional residues of Apaf-1 CARD and the surface charge complementarity, we propose a model of CARD/CARD interaction between Apaf-1 and caspase-9.

Anisotropic etching of silicon in solutions containing tensioactive compounds

NASA Astrophysics Data System (ADS)

Zubel, Irena

2016-12-01

The results of investigations concerning anisotropic etching in 3M KOH and 25% TMAH solutions modified by tensioactive compounds such as alcohols, diols and a typical surfactant Triton X100 have been compared. Etching anisotropy was assessed on the basis of etch rates ratio V(110)/V(100). It was stated that the relation between surface tension of the solutions and etch rates of particular planes depend not only on the kind of surfactant but also on the kind of etching solution (KOH, TMAH). It points out an important role of TMA+ ions in the etching process, probably in the process of forming an adsorption layer, consisting of the molecules of tensioactive compounds on Si surface, which decides about etch rate. We have observed that this phenomenon occurs only at high concentration of TMA+ ions (25% TMAH). Reduction of TMAH concentration changes the properties of surfactant containing TMAH solutions. From all investigated solutions, the solutions that assured developing of (110) plane inclined at the angle of 45° to (100) substrate were selected. Such planes can be used as micromirrors in MOEMS structures. The solutions provide the etch rate ratio V(110)/V(100)<0.7, thus they were selected from hydroxide solutions containing surfactants. A simple way for etch rate anisotropy V(110)/V(100) assessment based on microscopic images etched structures has been proposed.

Separation of both fibrous and globular proteins on the basis of molecular weight using high-performance size exclusion chromatography.

PubMed

Barden, J A

1983-11-01

A high-performance size exclusion liquid chromatographic system has been used to separate proteins with different shapes solely on the basis of their molecular weights. After the effects of ionic and hydrophobic interactions with the stationary phase have been overcome, protein elution is normally governed by their effective size in solution. Conditions are described under which proteins, with isoelectric points within the normal operating pH range of the columns, are eluted independent of their Stokes' radii. Even fibrous proteins with axial ratios of 50 elute according to their known molecular weights over the range 2000-2,000,000.

Sparse-grid, reduced-basis Bayesian inversion: Nonaffine-parametric nonlinear equations

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

Chen, Peng, E-mail: peng@ices.utexas.edu; Schwab, Christoph, E-mail: christoph.schwab@sam.math.ethz.ch

2016-07-01

We extend the reduced basis (RB) accelerated Bayesian inversion methods for affine-parametric, linear operator equations which are considered in [16,17] to non-affine, nonlinear parametric operator equations. We generalize the analysis of sparsity of parametric forward solution maps in [20] and of Bayesian inversion in [48,49] to the fully discrete setting, including Petrov–Galerkin high-fidelity (“HiFi”) discretization of the forward maps. We develop adaptive, stochastic collocation based reduction methods for the efficient computation of reduced bases on the parametric solution manifold. The nonaffinity and nonlinearity with respect to (w.r.t.) the distributed, uncertain parameters and the unknown solution is collocated; specifically, by themore » so-called Empirical Interpolation Method (EIM). For the corresponding Bayesian inversion problems, computational efficiency is enhanced in two ways: first, expectations w.r.t. the posterior are computed by adaptive quadratures with dimension-independent convergence rates proposed in [49]; the present work generalizes [49] to account for the impact of the PG discretization in the forward maps on the convergence rates of the Quantities of Interest (QoI for short). Second, we propose to perform the Bayesian estimation only w.r.t. a parsimonious, RB approximation of the posterior density. Based on the approximation results in [49], the infinite-dimensional parametric, deterministic forward map and operator admit N-term RB and EIM approximations which converge at rates which depend only on the sparsity of the parametric forward map. In several numerical experiments, the proposed algorithms exhibit dimension-independent convergence rates which equal, at least, the currently known rate estimates for N-term approximation. We propose to accelerate Bayesian estimation by first offline construction of reduced basis surrogates of the Bayesian posterior density. The parsimonious surrogates can then be employed for online data assimilation and for Bayesian estimation. They also open a perspective for optimal experimental design.« less

A modular finite-element model (MODFE) for areal and axisymmetric ground-water-flow problems, Part 2: Derivation of finite-element equations and comparisons with analytical solutions

USGS Publications Warehouse

Cooley, Richard L.

1992-01-01

MODFE, a modular finite-element model for simulating steady- or unsteady-state, area1 or axisymmetric flow of ground water in a heterogeneous anisotropic aquifer is documented in a three-part series of reports. In this report, part 2, the finite-element equations are derived by minimizing a functional of the difference between the true and approximate hydraulic head, which produces equations that are equivalent to those obtained by either classical variational or Galerkin techniques. Spatial finite elements are triangular with linear basis functions, and temporal finite elements are one dimensional with linear basis functions. Physical processes that can be represented by the model include (1) confined flow, unconfined flow (using the Dupuit approximation), or a combination of both; (2) leakage through either rigid or elastic confining units; (3) specified recharge or discharge at points, along lines, or areally; (4) flow across specified-flow, specified-head, or head-dependent boundaries; (5) decrease of aquifer thickness to zero under extreme water-table decline and increase of aquifer thickness from zero as the water table rises; and (6) head-dependent fluxes from springs, drainage wells, leakage across riverbeds or confining units combined with aquifer dewatering, and evapotranspiration. The matrix equations produced by the finite-element method are solved by the direct symmetric-Doolittle method or the iterative modified incomplete-Cholesky conjugate-gradient method. The direct method can be efficient for small- to medium-sized problems (less than about 500 nodes), and the iterative method is generally more efficient for larger-sized problems. Comparison of finite-element solutions with analytical solutions for five example problems demonstrates that the finite-element model can yield accurate solutions to ground-water flow problems.

To make or buy patient safety solutions: a resource dependence and transaction cost economics perspective.

PubMed

Fareed, Naleef; Mick, Stephen S

2011-01-01

For almost a decade, public and private organizations have pressured hospitals to improve their patient safety records. Since 2008, the Centers for Medicare & Medicaid Services has no longer been reimbursing hospitals for secondary diagnoses not reported during the point of admission. This ruling has motivated some hospitals to engage in safety-oriented programs to decrease adverse events. This study examined which hospitals may engage in patient safety solutions and whether they create these patient safety solutions within their structures or use suppliers in the market. We used a theoretical model that incorporates the key constructs of resource dependence theory and transaction cost economics theory to predict a hospital's reaction to Centers for Medicare & Medicaid Services "never event" regulations. We present propositions that speculate on how forces conceptualized from the resource dependence theory may affect adoption of patient safety innovations and, when they do, whether the adopting hospitals will do so internally or externally according to the transaction cost economics theory. On the basis of forces identified by the resource dependence theory, we predict that larger, teaching, safety net, horizontally integrated, highly interdependent, and public hospitals in concentrated, high public payer presence, competitive, and resource-rich environments will be more likely to engage in patient safety innovations. Following the logic of the transaction cost economics theory, we predict that of the hospitals that react positively to the never event regulation, most will internalize their innovations in patient safety solutions rather than approach the market, a choice that helps hospitals economize on transaction costs. This study helps hospital managers in their strategic thinking and planning in relation to current and future regulations related to patient safety. For researchers and policy analysts, our propositions provide the basis for empirical testing.

Accounting for model error in Bayesian solutions to hydrogeophysical inverse problems using a local basis approach

NASA Astrophysics Data System (ADS)

Köpke, Corinna; Irving, James; Elsheikh, Ahmed H.

2018-06-01

Bayesian solutions to geophysical and hydrological inverse problems are dependent upon a forward model linking subsurface physical properties to measured data, which is typically assumed to be perfectly known in the inversion procedure. However, to make the stochastic solution of the inverse problem computationally tractable using methods such as Markov-chain-Monte-Carlo (MCMC), fast approximations of the forward model are commonly employed. This gives rise to model error, which has the potential to significantly bias posterior statistics if not properly accounted for. Here, we present a new methodology for dealing with the model error arising from the use of approximate forward solvers in Bayesian solutions to hydrogeophysical inverse problems. Our approach is geared towards the common case where this error cannot be (i) effectively characterized through some parametric statistical distribution; or (ii) estimated by interpolating between a small number of computed model-error realizations. To this end, we focus on identification and removal of the model-error component of the residual during MCMC using a projection-based approach, whereby the orthogonal basis employed for the projection is derived in each iteration from the K-nearest-neighboring entries in a model-error dictionary. The latter is constructed during the inversion and grows at a specified rate as the iterations proceed. We demonstrate the performance of our technique on the inversion of synthetic crosshole ground-penetrating radar travel-time data considering three different subsurface parameterizations of varying complexity. Synthetic data are generated using the eikonal equation, whereas a straight-ray forward model is assumed for their inversion. In each case, our developed approach enables us to remove posterior bias and obtain a more realistic characterization of uncertainty.

Development of an ejecta particle size measurement diagnostic based on Mie scattering

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

Schauer, Martin Michael; Buttler, William Tillman; Frayer, Daniel K.

The goal of this work is to determine the feasibility of extracting the size of particles ejected from shocked metal surfaces (ejecta) from the angular distribution of light scattered by a cloud of such particles. The basis of the technique is the Mie theory of scattering, and implicit in this approach are the assumptions that the scattering particles are spherical and that single scattering conditions prevail. The meaning of this latter assumption, as far as experimental conditions are concerned, will become clear later. The solution to Maxwell’s equations for spherical particles illuminated by a plane electromagnetic wave was derived bymore » Gustav Mie more than 100 years ago, but several modern treatises discuss this solution in great detail. The solution is a complicated series expansion of the scattered electric field, as well as the field within the particle, from which the total scattering and absorption cross sections as well as the angular distribution of scattered intensity can be calculated numerically. The detailed nature of the scattering is determined by the complex index of refraction of the particle material as well as the particle size parameter, x, which is the product of the wavenumber of the incident light and the particle radius, i.e. x = 2rπ= λ. Figure 1 shows the angular distribution of scattered light for different particle size parameters and two orthogonal incident light polarizations as calculated using the Mie solution. It is obvious that the scattering pattern is strongly dependent on the particle size parameter, becoming more forward-directed and less polarizationdependent as the particle size parameter increases. This trend forms the basis for the diagnostic design.« less

Specific Anion Effects on Na+ Adsorption at the Aqueous Solution-Air Interface: MD Simulations, SESSA Calculations, and Photoelectron Spectroscopy Experiments.

PubMed

Olivieri, Giorgia; Parry, Krista M; D'Auria, Raffaella; Tobias, Douglas J; Brown, Matthew A

2018-01-18

Specific ion effects of the large halide anions have been shown to moderate anion adsorption to the air-water interface (AWI), but little quantitative attention has been paid to the behavior of alkali cations. Here we investigate the concentration and local distribution of sodium (Na + ) at the AWI in dilute (<1 M) aqueous solutions of NaCl, NaBr, and NaI using a combination of molecular dynamics (MD) and SESSA simulations, and liquid jet ambient pressure photoelectron spectroscopy measurements. We use SESSA to simulate Na 2p photoelectron intensities on the basis of the atom density profiles obtained from MD simulations, and we compare the simulation results with photoelectron spectroscopy experiments to evaluate the performance of a nonpolarizable force field model versus that of an induced dipole polarizable one. Our results show that the nonpolarizable force model developed by Horinek and co-workers (Chem. Phys. Lett. 2009, 479, 173-183) accurately predicts the local concentration and distribution of Na + near the AWI for all three electrolytes, whereas the polarizable model does not. To our knowledge, this is the first interface-specific spectroscopic validation of a MD force field. The molecular origins of the unique Na + distributions for the three electrolytes are analyzed on the basis of electrostatic arguments, and shown to arise from an indirect anion effect wherein the identity of the anion affects the strength of the attractive Na + -H 2 O electrostatic interaction. Finally, we use the photoelectron spectroscopy results to constrain the range of inelastic mean free paths (IMFPs) for the three electrolyte solutions used in the SESSA simulations that are able to reproduce the experimental intensities. Our results suggest that earlier estimates of IMFPs for aqueous solutions are likely too high.

Numerical analysis of singular solutions of two-dimensional problems of asymmetric elasticity

NASA Astrophysics Data System (ADS)

Korepanov, V. V.; Matveenko, V. P.; Fedorov, A. Yu.; Shardakov, I. N.

2013-07-01

An algorithm for the numerical analysis of singular solutions of two-dimensional problems of asymmetric elasticity is considered. The algorithm is based on separation of a power-law dependence from the finite-element solution in a neighborhood of singular points in the domain under study, where singular solutions are possible. The obtained power-law dependencies allow one to conclude whether the stresses have singularities and what the character of these singularities is. The algorithm was tested for problems of classical elasticity by comparing the stress singularity exponents obtained by the proposed method and from known analytic solutions. Problems with various cases of singular points, namely, body surface points at which either the smoothness of the surface is violated, or the type of boundary conditions is changed, or distinct materials are in contact, are considered as applications. The stress singularity exponents obtained by using the models of classical and asymmetric elasticity are compared. It is shown that, in the case of cracks, the stress singularity exponents are the same for the elasticity models under study, but for other cases of singular points, the stress singularity exponents obtained on the basis of asymmetric elasticity have insignificant quantitative distinctions from the solutions of the classical elasticity.

Satellite single-axis attitude determination based on Automatic Dependent Surveillance - Broadcast signals

NASA Astrophysics Data System (ADS)

Zhou, Kaixing; Sun, Xiucong; Huang, Hai; Wang, Xinsheng; Ren, Guangwei

2017-10-01

The space-based Automatic Dependent Surveillance - Broadcast (ADS-B) is a new technology for air traffic management. The satellite equipped with spaceborne ADS-B system receives the broadcast signals from aircraft and transfers the message to ground stations, so as to extend the coverage area of terrestrial-based ADS-B. In this work, a novel satellite single-axis attitude determination solution based on the ADS-B receiving system is proposed. This solution utilizes the signal-to-noise ratio (SNR) measurement of the broadcast signals from aircraft to determine the boresight orientation of the ADS-B receiving antenna fixed on the satellite. The basic principle of this solution is described. The feasibility study of this new attitude determination solution is implemented, including the link budget and the access analysis. On this basis, the nonlinear least squares estimation based on the Levenberg-Marquardt method is applied to estimate the single-axis orientation. A full digital simulation has been carried out to verify the effectiveness and performance of this solution. Finally, the corresponding results are processed and presented minutely.

Heterogeneous nucleation of aspartame from aqueous solutions

NASA Astrophysics Data System (ADS)

Kubota, Noriaki; Kinno, Hiroaki; Shimizu, Kenji

1990-03-01

Waiting times, the time from the instant of quenching needed for a first nucleus to appear, were measured at constant supercoolings for primary nucleation of aspartame (α-L-aspartyl-L-phenylalanine methylester) from aqueous solutions, which were sealed into glass ampoules (solution volume = 3.16 cm 3). Since the waiting time became shorter by filtering the solution prior to quenching, the nucleation was concluded to be heterogeneously induced. The measured waiting time consisted of two parts: time needed for the nucleus to grow to a detactable size (growth time) and stochastic time needed for nucleation (true waiting time). The distribution of the true waiting time, is well explained by a stochastic model, in which nucleation is regarded to occur heterogeneously and in a stochastic manner by two kinds of active sites. The active sites are estimated to be located on foreign particles in which such elements as Si, Al and Mg were contained. The amount of each element is very small in the order of magnitude of ppb (mass basis) of the whole solution. The growth time was correlated with the degree of supercooling.

[Computer modeling the hydrostatic pressure characteristics of the membrane potential for polymeric membrane, separated non-homogeneous electrolyte solutions].

PubMed

Slezak, Izabella H; Jasik-Slezak, Jolanta; Rogal, Mirosława; Slezak, Andrzej

2006-01-01

On the basis of model equation depending the membrane potential deltapsis, on mechanical pressure difference (deltaP), concentration polarization coefficient (zetas), concentration Rayleigh number (RC) and ratio concentration of solutions separated by membrane (Ch/Cl), the characteristics deltapsis = f(deltaP)zetas,RC,Ch/Cl for steady values of zetas, RC and Ch/Cl in single-membrane system were calculated. In this system neutral and isotropic polymeric membrane oriented in horizontal plane, the non-homogeneous binary electrolytic solutions of various concentrations were separated. Nonhomogeneity of solutions is results from creations of the concentration boundary layers on both sides of the membrane. Calculations were made for the case where on a one side of the membrane aqueous solution of NaCl at steady concentration 10(-3) mol x l(-1) (Cl) was placed and on the other aqueous solutions of NaCl at concentrations from 10(-3) mol x l(-1) to 2 x 10(-2) mol x l(-1) (Ch). Their densities were greater than NaCl solution's at 10(-3) mol x l(-1). It was shown that membrane potential depends on hydrodynamic state of a complex concentration boundary layer-membrane-concentration boundary layer, what is controlled by deltaP, Ch/Cl, RC and zetas.

Baseline estimation from simultaneous satellite laser tracking

NASA Technical Reports Server (NTRS)

Dedes, George C.

1987-01-01

Simultaneous Range Differences (SRDs) to Lageos are obtained by dividing the observing stations into pairs with quasi-simultaneous observations. For each of those pairs the station with the least number of observations is identified, and at its observing epochs interpolated ranges for the alternate station are generated. The SRD observables are obtained by subtracting the actually observed laser range of the station having the least number of observations from the interpolated ranges of the alternate station. On the basis of these observables semidynamic single baseline solutions were performed. The aim of these solutions is to further develop and implement the SRD method in the real data environment, to assess its accuracy, its advantages and disadvantages as related to the range dynamic mode methods, when the baselines are the only parameters of interest. Baselines, using simultaneous laser range observations to Lageos, were also estimated through the purely geometric method. These baselines formed the standards the standards of comparison in the accuracy assessment of the SRD method when compared to that of the range dynamic mode methods. On the basis of this comparison it was concluded that for baselines of regional extent the SRD method is very effective, efficient, and at least as accurate as the range dynamic mode methods, and that on the basis of a simple orbital modeling and a limited orbit adjustment. The SRD method is insensitive to the inconsistencies affecting the terrestrial reference frame and simultaneous adjustment of the Earth Rotation Parameters (ERPs) is not necessary.

Sparsest representations and approximations of an underdetermined linear system

NASA Astrophysics Data System (ADS)

Tardivel, Patrick J. C.; Servien, Rémi; Concordet, Didier

2018-05-01

In an underdetermined linear system of equations, constrained l 1 minimization methods such as the basis pursuit or the lasso are often used to recover one of the sparsest representations or approximations of the system. The null space property is a sufficient and ‘almost’ necessary condition to recover a sparsest representation with the basis pursuit. Unfortunately, this property cannot be easily checked. On the other hand, the mutual coherence is an easily checkable sufficient condition insuring the basis pursuit to recover one of the sparsest representations. Because the mutual coherence condition is too strong, it is hardly met in practice. Even if one of these conditions holds, to our knowledge, there is no theoretical result insuring that the lasso solution is one of the sparsest approximations. In this article, we study a novel constrained problem that gives, without any condition, one of the sparsest representations or approximations. To solve this problem, we provide a numerical method and we prove its convergence. Numerical experiments show that this approach gives better results than both the basis pursuit problem and the reweighted l 1 minimization problem.

Confined One Dimensional Harmonic Oscillator as a Two-Mode System

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

Gueorguiev, V G; Rau, A P; Draayer, J P

2005-07-11

The one-dimensional harmonic oscillator in a box problem is possibly the simplest example of a two-mode system. This system has two exactly solvable limits, the harmonic oscillator and a particle in a (one-dimensional) box. Each of the two limits has a characteristic spectral structure describing the two different excitation modes of the system. Near each of these limits, one can use perturbation theory to achieve an accurate description of the eigenstates. Away from the exact limits, however, one has to carry out a matrix diagonalization because the basis-state mixing that occurs is typically too large to be reproduced in anymore » other way. An alternative to casting the problem in terms of one or the other basis set consists of using an ''oblique'' basis that uses both sets. Through a study of this alternative in this one-dimensional problem, we are able to illustrate practical solutions and infer the applicability of the concept for more complex systems, such as in the study of complex nuclei where oblique-basis calculations have been successful.« less

Mapped grid methods for long-range molecules and cold collisions

NASA Astrophysics Data System (ADS)

Willner, K.; Dulieu, O.; Masnou-Seeuws, F.

2004-01-01

The paper discusses ways of improving the accuracy of numerical calculations for vibrational levels of diatomic molecules close to the dissociation limit or for ultracold collisions, in the framework of a grid representation. In order to avoid the implementation of very large grids, Kokoouline et al. [J. Chem. Phys. 110, 9865 (1999)] have proposed a mapping procedure through introduction of an adaptive coordinate x subjected to the variation of the local de Broglie wavelength as a function of the internuclear distance R. Some unphysical levels ("ghosts") then appear in the vibrational series computed via a mapped Fourier grid representation. In the present work the choice of the basis set is reexamined, and two alternative expansions are discussed: Sine functions and Hardy functions. It is shown that use of a basis set with fixed nodes at both grid ends is efficient to eliminate "ghost" solutions. It is further shown that the Hamiltonian matrix in the sine basis can be calculated very accurately by using an auxiliary basis of cosine functions, overcoming the problems arising from numerical calculation of the Jacobian J(x) of the R→x coordinate transformation.

Finding the Genomic Basis of Local Adaptation: Pitfalls, Practical Solutions, and Future Directions.

PubMed

Hoban, Sean; Kelley, Joanna L; Lotterhos, Katie E; Antolin, Michael F; Bradburd, Gideon; Lowry, David B; Poss, Mary L; Reed, Laura K; Storfer, Andrew; Whitlock, Michael C

2016-10-01

Uncovering the genetic and evolutionary basis of local adaptation is a major focus of evolutionary biology. The recent development of cost-effective methods for obtaining high-quality genome-scale data makes it possible to identify some of the loci responsible for adaptive differences among populations. Two basic approaches for identifying putatively locally adaptive loci have been developed and are broadly used: one that identifies loci with unusually high genetic differentiation among populations (differentiation outlier methods) and one that searches for correlations between local population allele frequencies and local environments (genetic-environment association methods). Here, we review the promises and challenges of these genome scan methods, including correcting for the confounding influence of a species' demographic history, biases caused by missing aspects of the genome, matching scales of environmental data with population structure, and other statistical considerations. In each case, we make suggestions for best practices for maximizing the accuracy and efficiency of genome scans to detect the underlying genetic basis of local adaptation. With attention to their current limitations, genome scan methods can be an important tool in finding the genetic basis of adaptive evolutionary change.

Solution Concepts for Distributed Decision-Making without Coordination

NASA Technical Reports Server (NTRS)

Beling, Peter A.; Patek, Stephen D.

2005-01-01

Consider a single-stage problem in which we have a group N agents who are attempting to minimize the expected cost of their joint actions, without the benefit of communication or a pre-established protocol but with complete knowledge of the expected cost of any joint set of actions for the group. We call this situation a static coordination problem. The central issue in defining an appropriate solution concept for static coordination problems is considering how to deal with the fact that if the agents axe faced with a set of multiple (mixed) strategies that are equally attractive in terms of cost, a failure of coordination may lead to an expected cost value that is worse than that of any of the strategies in the set. In this proposal, we describe the notion of a general coordination problem, describe initial efforts at developing a solution concept for static coordination problems, and then outline a research agenda that centers on activities that will be basis for obtaining a complete understanding of solutions to static coordination problems.

Observational Constraints on the Identification of Shallow Lunar Magmatism: Insights from Floor-Fractured Craters

NASA Technical Reports Server (NTRS)

Jozwiak, L. M.; Head, J. W., III; Neumann, G. A.; Wilson, L.

2016-01-01

Floor-fractured craters are a class of lunar crater hypothesized to form in response to the emplacement of a shallow magmatic intrusion beneath the crater floor. The emplacement of a shallow magmatic body should result in a positive Bouguer anomaly relative to unaltered complex craters, a signal which is observed for the average Bouguer anomaly interior to the crater walls. We observe the Bouguer anomaly of floor-fractured craters on an individual basis using the unfiltered Bouguer gravity solution from GRAIL and also a degree 100-600 band-filtered Bouguer gravity solution. The low-magnitude of anomalies arising from shallow magmatic intrusions makes identification using unfiltered Bouguer gravity solutions inconclusive. The observed anomalies in the degree 100-600 Bouguer gravity solution are spatially heterogeneous, although there is spatial correlation between volcanic surface morphologies and positive Bouguer anomalies. We interpret these observations to mean that the spatial heterogeneity observed in the Bouguer signal is the result of variable degrees of magmatic degassing within the intrusions.

Time evolution of an SLR reference frame

NASA Astrophysics Data System (ADS)

Angermann, D.; Gerstl, M.; Kelm, R.; Müller, H.; Seemüller, W.; Vei, M.

2002-07-01

On the basis of LAGEOS-1 and LAGEOS-2 data we computed a 10-years (1990-2000) solution for SLR station positions and velocities. The paper describes the data processing with the DGFI software package DOGS. We present results for station coordinates and their time variation for 41 stations of the global SLR network, and discuss the stability and time evolution of the SLR reference frame established in the same way. We applied different methods to assess the quality and consistency of the SLR results. The results presented in this paper include: (1) a time series of weekly estimated station coordinates; (2) a comparison of a 10-year LAGEOS-1 and LAGEOS-2 solution; (3) a comparison of 2.5-year solutions with the combined 10-year solution to assess the internal stability and the time evolution of the SLR reference frame; (4) a comparison of the SLR reference frame with ITRF97; and (5) a comparison of SLR station velocities with those of ITRF97 and NNR NUVEL-1A.

Rainfall-runoff response informed by exact solutions of Boussinesq equation on hillslopes

NASA Astrophysics Data System (ADS)

Bartlett, M. S., Jr.; Porporato, A. M.

2017-12-01

The Boussinesq equation offers a powerful approach forunderstanding the flow dynamics of unconfined aquifers. Though this nonlinear equation allows for concise representation of both soil and geomorphological controls on groundwater flow, it has only been solved exactly for a limited number of initial and boundary conditions. These solutions do not include source/sink terms (evapotranspiration, recharge, and seepage to bedrock) and are typically limited to horizontal aquifers. Here we present a class of exact solutions that are general to sloping aquifers and a time varying source/sink term. By incorporating the source/sink term, they may describe aquifers with both time varying recharge over seasonal or weekly time scales, as well as a loss of water from seepage to the bedrock interface, which is a common feature in hillslopes. These new solutions shed light on the hysteretic relationship between streamflow and groundwater and the behavior of the hydrograph recession curves, thus providing a robust basis for deriving a runoff curves for the partition of rainfall into infiltration and runoff.

Structural incorporation of MgCl2 into ice VII at room temperature

NASA Astrophysics Data System (ADS)

Watanabe, Mao; Komatsu, Kazuki; Noritake, Fumiya; Kagi, Hiroyuki

2017-05-01

Raman spectra and X-ray diffraction patterns were obtained from 1:100 and 1:200 \\text{MgCl}2:\\text{H}2\\text{O} solutions (in molar ratio) at pressures up to 6 GPa using diamond anvil cells (DACs) and compared with those of pure water. The O-H stretching band from ice VII crystallized from the 1:200 solution was approximately 10 cm-1 higher than that of pure ice VII. The phase boundaries between ice VII and VIII crystallized from the MgCl2 solutions at 4 GPa were 2 K lower than those of pure ice VII and VIII. These observations indicate that ice VII incorporates MgCl2 into its structure. The unit cell volumes of ice VII crystallized from pure water and the two solutions coincided with each other within the experimental error, and salt incorporation was not detectable from the cell volume. Possible configurations of ion substitution and excess volume of ice VIII were simulated on the basis of density functional theory (DFT) calculations.

Synthesis, purification, and structural characterization of the dimethyldiselenoarsinate anion.

PubMed

Gailer, Jürgen; George, Graham N; Harris, Hugh H; Pickering, Ingrid J; Prince, Roger C; Somogyi, Arpad; Buttigieg, Gavin A; Glass, Richard S; Denton, M Bonner

2002-10-21

A novel arsenic-selenium solution species was synthesized by reacting equimolar sodium selenite and sodium dimethylarsinate with 10 mol equiv of glutathione (pH 7.5) in aqueous solution. The solution species showed a single (77)Se NMR resonance at 112.8 ppm. Size-exclusion chromatography (SEC) using an inductively coupled plasma atomic emission spectrometer (ICP-AES) as the simultaneous arsenic-, selenium-, sulfur-, and carbon-specific detector revealed an arsenic-selenium moiety with an As:Se molar ratio of 1:2. Electrospray ionization mass spectrometry (ESI-MS) of the chromatographically purified compound showed a molecular mass peak at m/z 263 in the negative ion mode. Fragmentation of the parent ion (ESI-MS-MS) produced (CH(3))(2)As(-) and Se(2)(-) fragments. Arsenic and selenium extended X-ray absorption fine structure spectroscopy (EXAFS) of the purified species revealed two As-C interactions at 1.943 A and two As-Se interactions at 2.279 A. On the basis of these results this novel solution species is identified as the dimethyldiselenoarsinate anion.

Process for decomposing nitrates in aqueous solution

DOEpatents

Haas, Paul A.

1980-01-01

This invention is a process for decomposing ammonium nitrate and/or selected metal nitrates in an aqueous solution at an elevated temperature and pressure. Where the compound to be decomposed is a metal nitrate (e.g., a nuclear-fuel metal nitrate), a hydroxylated organic reducing agent therefor is provided in the solution. In accordance with the invention, an effective proportion of both nitromethane and nitric acid is incorporated in the solution to accelerate decomposition of the ammonium nitrate and/or selected metal nitrate. As a result, decomposition can be effected at significantly lower temperatures and pressures, permitting the use of system components composed of off-the-shelf materials, such as stainless steel, rather than more costly materials of construction. Preferably, the process is conducted on a continuous basis. Fluid can be automatically vented from the reaction zone as required to maintain the operating temperature at a moderate value--e.g., at a value in the range of from about 130.degree.-200.degree. C.

Myelography iodinated contrast media. I. Unraveling the atropisomerism properties in solution.

PubMed

Fontanive, Luca; D'Amelio, Nicola; Cesàro, Attilio; Gamini, Amelia; Tavagnacco, Letizia; Paolantoni, Marco; Brady, John W; Maiocchi, Alessandro; Uggeri, Fulvio

2015-06-01

The present work reports a thorough conformational analysis of iodinated contrast media: iomeprol, iopamidol (the world's most utilized contrast agent), and iopromide. Its main aim is the understanding of the complex structural features of these atropisomeric molecules, characterized by the presence of many conformers with hindered rotations, and of the role of atropisomerism in the physicochemical properties of their aqueous solutions. The problem was tackled by using an extensive analysis of (13)C NMR data on the solutions of whole molecules and of simple precursors in addition to FT-IR investigation and molecular simulations. This analysis demonstrated that out of the many possible atropisomers, only a few are significantly populated, and their relative population is provided. The conformational analysis also indicated that the presence of a sterically hindered amidic bond, allowing a significant population of cis forms (E in iopromide and exo in iomeprol), may be the basis for an increased thermodynamic solubility of concentrated solutions of iomeprol.

On orbital allotments for geostationary satellites

NASA Technical Reports Server (NTRS)

Gonsalvez, David J. A.; Reilly, Charles H.; Mount-Campbell, Clark A.

1986-01-01

The following satellite synthesis problem is addressed: communication satellites are to be allotted positions on the geostationary arc so that interference does not exceed a given acceptable level by enforcing conservative pairwise satellite separation. A desired location is specified for each satellite, and the objective is to minimize the sum of the deviations between the satellites' prescribed and desired locations. Two mixed integer programming models for the satellite synthesis problem are presented. Four solution strategies, branch-and-bound, Benders' decomposition, linear programming with restricted basis entry, and a switching heuristic, are used to find solutions to example synthesis problems. Computational results indicate the switching algorithm yields solutions of good quality in reasonable execution times when compared to the other solution methods. It is demonstrated that the switching algorithm can be applied to synthesis problems with the objective of minimizing the largest deviation between a prescribed location and the corresponding desired location. Furthermore, it is shown that the switching heuristic can use no conservative, location-dependent satellite separations in order to satisfy interference criteria.

Three-dimensional semi-analytical solution to groundwater flow in confined and unconfined wedge-shaped aquifers

NASA Astrophysics Data System (ADS)

Sedghi, Mohammad Mahdi; Samani, Nozar; Sleep, Brent

2009-06-01

The Laplace domain solutions have been obtained for three-dimensional groundwater flow to a well in confined and unconfined wedge-shaped aquifers. The solutions take into account partial penetration effects, instantaneous drainage or delayed yield, vertical anisotropy and the water table boundary condition. As a basis, the Laplace domain solutions for drawdown created by a point source in uniform, anisotropic confined and unconfined wedge-shaped aquifers are first derived. Then, by the principle of superposition the point source solutions are extended to the cases of partially and fully penetrating wells. Unlike the previous solution for the confined aquifer that contains improper integrals arising from the Hankel transform [Yeh HD, Chang YC. New analytical solutions for groundwater flow in wedge-shaped aquifers with various topographic boundary conditions. Adv Water Resour 2006;26:471-80], numerical evaluation of our solution is relatively easy using well known numerical Laplace inversion methods. The effects of wedge angle, pumping well location and observation point location on drawdown and the effects of partial penetration, screen location and delay index on the wedge boundary hydraulic gradient in unconfined aquifers have also been investigated. The results are presented in the form of dimensionless drawdown-time and boundary gradient-time type curves. The curves are useful for parameter identification, calculation of stream depletion rates and the assessment of water budgets in river basins.

Maximizing donor potential: evolving organ procurement organization metrics and optimizing organ distribution and allocation in the United States.

PubMed

Washburn, Kenneth

2012-11-01

1. Comprehend the basis for liver allocation and distribution in the United States. 2. Understand potential solutions to organ inequalities in the United States. 3. Understand the metrics used to assess the performance of organ procurement organizations. Copyright © 2012 American Association for the Study of Liver Diseases.

Solution of the Schrodinger Equation for One-Dimensional Anharmonic Potentials: An Undergraduate Computational Experiment

ERIC Educational Resources Information Center

Beddard, Godfrey S.

2011-01-01

A method of solving the Schrodinger equation using a basis set expansion is described and used to calculate energy levels and wavefunctions of the hindered rotation of ethane and the ring puckering of cyclopentene. The calculations were performed using a computer algebra package and the calculations are straightforward enough for undergraduates to…

Simultaneous bioconversion of barley straw to butanol and product recovery: use of concentrated sugar solution and process integration

USDA-ARS?s Scientific Manuscript database

As a result of increased gasoline prices, we focused on the production of butanol which contains more energy than ethanol on per gallon (or kg) basis from cellulosic agricultural biomass such as wheat straw using two different systems: i) separate hydrolysis, fermentation, and recovery (SHFR), and ...

The Realization of the System Programme "Health Saving Education" in the Pedagogical University

ERIC Educational Resources Information Center

Nagovitsyn, Roman S.; Chigovskaya-Nazarova, Yanina A.; Miroshnichenko, Aleksey A.; Senator, Svetlana Y.

2018-01-01

The purpose of the article is to develop a system programme "Health saving education" on the basis of creating a structural model and model of management and ensuring health and preventive activities and experimentally prove the effectiveness of its implementation in the educational process of the university. The solution of research…

Physical Activity and Childhood Obesity: Strategies and Solutions for Schools and Parents

ERIC Educational Resources Information Center

Green, Gregory; Riley, Clarence; Hargrove, Brenda

2012-01-01

One of the reasons American children and adolescents gain weight over the generations is that children expend significantly less energy on a daily basis than their parents and grandparents did at their age. Today's youth spend many hours participating in sedentary activities. Additionally, we eat more fast food and vending machine food than we…

Neither Feast nor Famine: Summary of the Second Twenty Year Forecast Project.

ERIC Educational Resources Information Center

Enzer, Selwyn; And Others

1977-01-01

The key question to ask in determining whether a solution will be found to the world food problem is whether people will learn to effectively manage the food/population balance. Predictions concerning the world food situation should be made on the basis of these factors: (1) possible future changes involving technological development, political…

Multi-photon EIT

NASA Astrophysics Data System (ADS)

Laarits, Toomas; O'Gorman, Bryan; Crescimanno, Michael

2008-03-01

We describe and solve a quantum optics models for multiphoton interrogation of an electromagnetically induced transparency (EIT) resonance. Multiphoton EIT, like its well studied Lambda-system EIT progenitor, is a generalization of the N-resonance process recently studied for atomic time keeping. The solution of these models allows a preliminary determination of this processes utility as the basis of a frequency standard.

A Problem-Solving Workshop on Border Conflicts in Eastern Africa

ERIC Educational Resources Information Center

Walton, Richard E.

1970-01-01

Six participants each from Somalia, Ethiopia, and Kenya participated in a workshop to search for solutions to the border disputes between Somalia and her two neighbors. This pilot venture, a mixture of successes and failures, can provide the basis for improvement and extension of the concept. Followed by critical comments by John E. Harr, Otto…

Investigation of optimal chemical composition of cast aluminum alloys for vibrational mechanical-chemical polishing and deposition of protective and decorative coatings

NASA Astrophysics Data System (ADS)

Ivanov, V. V.; Popov, S. I.; Kirichek, A. V.

2018-03-01

The article suggests the technology of vibration finishing processing of aluminum alloys with simultaneous coating. On the basis of experimental studies, cast alloys, working media, operating modes of equipment, activating solutions were chosen. The practical application of the developed technology on real parts is shown.

Optimizing the sequence of diameter distributions and selection harvests for uneven-aged stand management

Treesearch

Robert G. Haight; J. Douglas Brodie; Darius M. Adams

1985-01-01

The determination of an optimal sequence of diameter distributions and selection harvests for uneven-aged stand management is formulated as a discrete-time optimal-control problem with bounded control variables and free-terminal point. An efficient programming technique utilizing gradients provides solutions that are stable and interpretable on the basis of economic...

Team Learning and Communication: The Effectiveness of Email-Based Ethics Discussions

ERIC Educational Resources Information Center

Peek, Lucia; Peek, George; Roxas, Maria; Robichaud, Yves; Blanco, Huguette

2007-01-01

In fall 2003, students from two U.S. universities and a Canadian university participated in an ethics project. One solution to overcome the obstacles to ethics discussions among students who are geographically separated is the use of email as a mode of communication. As a basis for their discussions, the students used the accounting ethics…

An Evaluation of the Turkish Education System outside the Conflict between Old and New

ERIC Educational Resources Information Center

Kizilçelik, Sezgin

2015-01-01

Basis of the Study: Education is considered to be a system that provides solutions to communal problems, developing individual skills, bringing enlightenment and peace to people. However, the situation is somewhat different in Turkey, for education, which is regarded as a problem-solving activity, has itself become a problem. The Turkish education…

Optimal design of an alignment-free two-DOF rehabilitation robot for the shoulder complex.

PubMed

Galinski, Daniel; Sapin, Julien; Dehez, Bruno

2013-06-01

This paper presents the optimal design of an alignment-free exoskeleton for the rehabilitation of the shoulder complex. This robot structure is constituted of two actuated joints and is linked to the arm through passive degrees of freedom (DOFs) to drive the flexion-extension and abduction-adduction movements of the upper arm. The optimal design of this structure is performed through two steps. The first step is a multi-objective optimization process aiming to find the best parameters characterizing the robot and its position relative to the patient. The second step is a comparison process aiming to select the best solution from the optimization results on the basis of several criteria related to practical considerations. The optimal design process leads to a solution outperforming an existing solution on aspects as kinematics or ergonomics while being more simple.

Maximum Likelihood and Restricted Likelihood Solutions in Multiple-Method Studies

PubMed Central

Rukhin, Andrew L.

2011-01-01

A formulation of the problem of combining data from several sources is discussed in terms of random effects models. The unknown measurement precision is assumed not to be the same for all methods. We investigate maximum likelihood solutions in this model. By representing the likelihood equations as simultaneous polynomial equations, the exact form of the Groebner basis for their stationary points is derived when there are two methods. A parametrization of these solutions which allows their comparison is suggested. A numerical method for solving likelihood equations is outlined, and an alternative to the maximum likelihood method, the restricted maximum likelihood, is studied. In the situation when methods variances are considered to be known an upper bound on the between-method variance is obtained. The relationship between likelihood equations and moment-type equations is also discussed. PMID:26989583

Maximum Likelihood and Restricted Likelihood Solutions in Multiple-Method Studies.

PubMed

Rukhin, Andrew L

2011-01-01

A formulation of the problem of combining data from several sources is discussed in terms of random effects models. The unknown measurement precision is assumed not to be the same for all methods. We investigate maximum likelihood solutions in this model. By representing the likelihood equations as simultaneous polynomial equations, the exact form of the Groebner basis for their stationary points is derived when there are two methods. A parametrization of these solutions which allows their comparison is suggested. A numerical method for solving likelihood equations is outlined, and an alternative to the maximum likelihood method, the restricted maximum likelihood, is studied. In the situation when methods variances are considered to be known an upper bound on the between-method variance is obtained. The relationship between likelihood equations and moment-type equations is also discussed.

Comparative study of urea and betaine solutions by dielectric spectroscopy: liquid structures of a protein denaturant and stabilizer.

PubMed

Hayashi, Yoshihito; Katsumoto, Yoichi; Oshige, Ikuya; Omori, Shinji; Yasuda, Akio

2007-10-11

We performed dielectric spectroscopy measurements on aqueous solutions of glycine betaine (N,N,N-trimethylglycine), which is known to be a strong stabilizer of globular proteins, over a wide concentration range (3-62 wt %) and compared the results with our previously published data for aqueous solutions of urea, a representative protein denaturant. The hydration number of betaine (9), calculated on the basis of the reduction in the dielectric relaxation strength of bulk water with addition of betaine, is significantly larger than that of urea (2). Furthermore, the dielectric relaxation time increased with betaine concentration, while that remained nearly constant for the urea-water system over a wide concentration range. This difference between urea and betaine is probably related to their opposite effects on the protein stabilization.

Nuclear criticality safety evaluation of the passage of decontaminated salt solution from the ITP filters into tank 50H for interim storage

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

Hobbs, D.T.; Davis, J.R.

This report assesses the nuclear criticality safety associated with the decontaminated salt solution after passing through the In-Tank Precipitation (ITP) filters, through the stripper columns and into Tank 50H for interim storage until transfer to the Saltstone facility. The criticality safety basis for the ITP process is documented. Criticality safety in the ITP filtrate has been analyzed under normal and process upset conditions. This report evaluates the potential for criticality due to the precipitation or crystallization of fissionable material from solution and an ITP process filter failure in which insoluble material carryover from salt dissolution is present. It is concludedmore » that no single inadvertent error will cause criticality and that the process will remain subcritical under normal and credible abnormal conditions.« less

On the dynamics of water molecules at the protein solute interfaces.

PubMed

Bernini, A; Spiga, O; Ciutti, A; Chiellini, S; Menciassi, N; Venditti, V; Niccolai, N

2004-10-01

Proteins, with the large variety of chemical groups they present at their molecular surface, are a class of molecules which can be very informative on most of the possible solute-solvent interactions. Hen egg white lysozyme has been used as a probe to investigate the complex solvent dynamics occurring at the protein surface, by analysing the results obtained from Nuclear Magnetic Resonance, X-ray diffractometry and Molecular Dynamics simulations. A consistent overall picture for the dynamics of water molecules close to the protein is obtained, suggesting that a rapid exchange occurs, in a picosecond timescale, among all the possible hydration surface sites both in solution and the solid state, excluding the possibility that solvent molecules can form liquid-crystal-like supramolecular adducts, which have been proposed as a molecular basis of 'memory of water'.

Detection of Hydrofluoric Acid by a SiO2 Sol-Gel Coating Fiber-Optic Probe Based on Reflection-Based Localized Surface Plasmon Resonance

PubMed Central

Chen, I-Cherng; Lin, Shiu-Shiung; Lin, Tsao-Jen; Du, Je-Kang

2011-01-01

A novel fiber-optic probe based on reflection-based localized surface plasmon resonance (LSPR) was developed to quantify the concentration of hydrofluoric acid (HF) in aqueous solutions. The LSPR sensor was constructed with a gold nanoparticle-modified PMMA fiber, integrated with a SiO2 sol-gel coating. This fiber-sensor was utilized to assess the relationship between HF concentration and SiO2 sol-gel layer etching reduction. The results demonstrated the LSPR sensor was capable of detecting HF-related erosion of hydrofluoric acid solutions of concentrations ranging from 1% to 5% using Relative RI Change Rates. The development of the LSPR sensor constitutes the basis of a detector with significant sensitivity for practical use in monitoring HF solution concentrations. PMID:22319388

Algebraic geometry and Bethe ansatz. Part I. The quotient ring for BAE

NASA Astrophysics Data System (ADS)

Jiang, Yunfeng; Zhang, Yang

2018-03-01

In this paper and upcoming ones, we initiate a systematic study of Bethe ansatz equations for integrable models by modern computational algebraic geometry. We show that algebraic geometry provides a natural mathematical language and powerful tools for understanding the structure of solution space of Bethe ansatz equations. In particular, we find novel efficient methods to count the number of solutions of Bethe ansatz equations based on Gröbner basis and quotient ring. We also develop analytical approach based on companion matrix to perform the sum of on-shell quantities over all physical solutions without solving Bethe ansatz equations explicitly. To demonstrate the power of our method, we revisit the completeness problem of Bethe ansatz of Heisenberg spin chain, and calculate the sum rules of OPE coefficients in planar N=4 super-Yang-Mills theory.

Modelling technological process of ion-exchange filtration of fluids in porous media

NASA Astrophysics Data System (ADS)

Ravshanov, N.; Saidov, U. M.

2018-05-01

Solution of an actual problem related to the process of filtration and dehydration of liquid and ionic solutions from gel particles and heavy ionic compounds is considered in the paper. This technological process is realized during the preparation and cleaning of chemical solutions, drinking water, pharmaceuticals, liquid fuels, products for public use, etc. For the analysis, research, determination of the main parameters of the technological process and operating modes of filter units and for support in managerial decision-making, a mathematical model is developed. Using the developed model, a series of computational experiments on a computer is carried out. The results of numerical calculations are illustrated in the form of graphs. Based on the analysis of numerical experiments, the conclusions are formulated that serve as the basis for making appropriate managerial decisions.

Solution of heat removal from nuclear reactors by natural convection

NASA Astrophysics Data System (ADS)

Zitek, Pavel; Valenta, Vaclav

2014-03-01

This paper summarizes the basis for the solution of heat removal by natural convection from both conventional nuclear reactors and reactors with fuel flowing coolant (such as reactors with molten fluoride salts MSR).The possibility of intensification of heat removal through gas lift is focused on. It might be used in an MSR (Molten Salt Reactor) for cleaning the salt mixture of degassed fission products and therefore eliminating problems with iodine pitting. Heat removal by natural convection and its intensification increases significantly the safety of nuclear reactors. Simultaneously the heat removal also solves problems with lifetime of pumps in the primary circuit of high-temperature reactors.

Determination of copper in tap water using solid-phase spectrophotometry

NASA Technical Reports Server (NTRS)

Hill, Carol M.; Street, Kenneth W.; Philipp, Warren H.; Tanner, Stephen P.

1994-01-01

A new application of ion exchange films is presented. The films are used in a simple analytical method of directly determining low concentrations of Cu(2+) in aqueous solutions, in particular, drinking water. The basis for this new test method is the color and absorption intensity of the ion when adsorbed onto the film. The film takes on the characteristic color of the adsorbed cation, which is concentrated on the film by many orders of magnitude. The linear relationship between absorbance (corrected for variations in film thickness) and solution concentration makes the determinations possible. These determinations agree well with flame atomic absorption determinations.

Affine generalization of the Komar complex of general relativity

NASA Astrophysics Data System (ADS)

Mielke, Eckehard W.

2001-02-01

On the basis of the ``on shell'' Noether identities of the metric-affine gauge approach of gravity, an affine superpotential is derived which comprises the energy- and angular-momentum content of exact solutions. In the special case of general relativity (GR) or its teleparallel equivalent, the Komar or Freud complex, respectively, are recovered. Applying this to the spontaneously broken anti-de Sitter gauge model of McDowell and Mansouri with an induced Euler term automatically yields the correct mass and spin of the Kerr-AdS solution of GR with a (induced) cosmological constant without the factor two discrepancy of the Komar formula.

Investigations on the stability, oscillation, and stress conditions of airplanes with tab control. Second partial report : application of the solutions obtained in the first partial report to tab-controlled airplanes.

NASA Technical Reports Server (NTRS)

Filzek, B

1949-01-01

The first partial report, FB 2000, contained a discussion of the derivation of the equations of motion and their solutions for a tab-controlled airplane; the results obtained there are now to be applied to the longitudinal motion of tab-controlled airplanes. In view of the abundance of structural factors and aerodynamic parameters, a general discussion of the problems is unfeasible. Thus it is demonstrated on the basis of examples what stability, oscillation, and stress conditions are to be expected for tab-controlled airplanes. (author)

Laminar film condensation along a vertical plate embedded in an anisotropic porous medium with oblique principal axes

NASA Astrophysics Data System (ADS)

Degan, Gérard; Sanya, Arthur; Akowanou, Christian

2016-10-01

This work analytically investigates the problem of steady film condensation along a vertical surface embedded in an anisotropic porous medium filled with a dry saturated vapor. The porous medium is anisotropic in permeability whose principal axes are oriented in a direction which is oblique to the gravity vector. On the basis of the generalized Darcy's law and within the boundary layer approximations, similar solutions have been obtained for the temperature and flow patterns in the condensate. Moreover, closed form solutions for the boundary layer thickness and heat transfer rate have been obtained in terms of the governing parameters of the problem.

A discontinuous Galerkin method for poroelastic wave propagation: The two-dimensional case

NASA Astrophysics Data System (ADS)

Dudley Ward, N. F.; Lähivaara, T.; Eveson, S.

2017-12-01

In this paper, we consider a high-order discontinuous Galerkin (DG) method for modelling wave propagation in coupled poroelastic-elastic media. The upwind numerical flux is derived as an exact solution for the Riemann problem including the poroelastic-elastic interface. Attenuation mechanisms in both Biot's low- and high-frequency regimes are considered. The current implementation supports non-uniform basis orders which can be used to control the numerical accuracy element by element. In the numerical examples, we study the convergence properties of the proposed DG scheme and provide experiments where the numerical accuracy of the scheme under consideration is compared to analytic and other numerical solutions.

Hypersonic aerodynamic characteristics of a family of power-law, wing body configurations

NASA Technical Reports Server (NTRS)

Townsend, J. C.

1973-01-01

The configurations analyzed are half-axisymmetric, power-law bodies surmounted by thin, flat wings. The wing planform matches the body shock-wave shape. Analytic solutions of the hypersonic small disturbance equations form a basis for calculating the longitudinal aerodynamic characteristics. Boundary-layer displacement effects on the body and the wing upper surface are approximated. Skin friction is estimated by using compressible, laminar boundary-layer solutions. Good agreement was obtained with available experimental data for which the basic theoretical assumptions were satisfied. The method is used to estimate the effects of power-law, fineness ratio, and Mach number variations at full-scale conditions. The computer program is included.

Steps wandering on the lysozyme and KDP crystals during growth in solution

NASA Astrophysics Data System (ADS)

Rashkovich, L. N.; Chernevich, T. G.; Gvozdev, N. V.; Shustin, O. A.; Yaminsky, I. V.

2001-10-01

We have applied atomic force microscopy for the study in solution of time evolution of step roughness on the crystal faces with high (pottasium dihydrophosphate: KDP) and low (lysozyme) density of kinks. It was found that the roughness increases with time revealing the time dependence as t1/4. Step velocity does not depend upon distance between steps, that is why the experimental data were interpreted on the basis of Voronkov theory, which assume, that the attachment and detachment of building units in the kinks is major limitation for crystal growth. In the frame of this theoretical model the calculation of material parameters is performed.

The Concept of Resource Use Efficiency as a Theoretical Basis for Promising Coal Mining Technologies

NASA Astrophysics Data System (ADS)

Mikhalchenko, Vadim

2017-11-01

The article is devoted to solving one of the most relevant problems of the coal mining industry - its high resource use efficiency, which results in high environmental and economic costs of operating enterprises. It is shown that it is the high resource use efficiency of traditional, historically developed coal production systems that generates a conflict between indicators of economic efficiency and indicators of resistance to uncertainty and variability of market environment parameters. The traditional technological paradigm of exploitation of coal deposits also predetermines high, technology-driven, economic risks. The solution is shown and a real example of the problem solution is considered.

Identification of unique repeated patterns, location of mutation in DNA finger printing using artificial intelligence technique.

PubMed

Mukunthan, B; Nagaveni, N

2014-01-01

In genetic engineering, conventional techniques and algorithms employed by forensic scientists to assist in identification of individuals on the basis of their respective DNA profiles involves more complex computational steps and mathematical formulae, also the identification of location of mutation in a genomic sequence in laboratories is still an exigent task. This novel approach provides ability to solve the problems that do not have an algorithmic solution and the available solutions are also too complex to be found. The perfect blend made of bioinformatics and neural networks technique results in efficient DNA pattern analysis algorithm with utmost prediction accuracy.

Crustal dynamics project data analysis, 1988: VLBI geodetic results, 1979 - 1987

NASA Technical Reports Server (NTRS)

Ma, C.; Ryan, J. W.; Caprette, D.

1989-01-01

The results obtained by the Goddard VLBI (very long base interferometry) Data Analysis Team from the analysis of 712 Mark 3 VLBI geodetic data sets acquired from fixed and mobile observing sites through the end of 1987 are reported. A large solution, GLB401, was used to obtain earth rotation parameters and site velocities. A second large solution, GLB405, was used to obtain baseline evolutions. Radio source positions were estimated globally while nutation offsets were estimated from each data set. Site positions are tabulated on a yearly basis from 1979 through 1988. The results include 55 sites and 270 baselines.

Numerical Simulation of the Flow over a Segment-Conical Body on the Basis of Reynolds Equations

NASA Astrophysics Data System (ADS)

Egorov, I. V.; Novikov, A. V.; Palchekovskaya, N. V.

2018-01-01

Numerical simulation was used to study the 3D supersonic flow over a segment-conical body similar in shape to the ExoMars space vehicle. The nonmonotone behavior of the normal force acting on the body placed in a supersonic gas flow was analyzed depending on the angle of attack. The simulation was based on the numerical solution of the unsteady Reynolds-averaged Navier-Stokes equations with a two-parameter differential turbulence model. The solution of the problem was obtained using the in-house solver HSFlow with an efficient parallel algorithm intended for multiprocessor super computers.

On a solution of the nonlinear differential equation for transonic flow past a wave-shaped wall

NASA Technical Reports Server (NTRS)

Kaplan, Carl

1952-01-01

The Prandtl-Busemann small-perturbation method is utilized to obtain the flow of a compressible fluid past an infinitely long wave-shaped wall. When the essential assumption for transonic flow (that all Mach numbers in the region of flow are nearly unity) is introduced, the expression for the velocity potential takes the form of a power series in the transonic similarity parameter. On the basis of this form of the solution, an attempt is made to solve the nonlinear differential equation for transonic flow past the wavy wall. The analysis utilized exhibits clearly the difficulties inherent in nonlinear-flow problems.

Nonlinear surface elastic modes in crystals

NASA Astrophysics Data System (ADS)

Gorentsveig, V. I.; Kivshar, Yu. S.; Kosevich, A. M.; Syrkin, E. S.

1990-03-01

The influence of nonlinearity on shear horizontal surface elastic waves in crystals is described on the basis of the effective nonlinear Schrödinger equation. It is shown that the corresponding solutions form a set of surface modes and the simplest mode coincides with the solution proposed by Mozhaev. The higher order modes have internal frequencies caused by the nonlinearity. All these modes decay in the crystal as uoexp(- z/ zo) atz≫ zo- u o-1 ( z is the distance from the crystal surface, uo the wave amplitude at the surface). The creation of the modes from a localized surface excitation has a threshold. The stability of the modes is discussed.

Nitrate determination using anion exchange membrane and mid-infrared spectroscopy.

PubMed

Linker, Raphael; Shaviv, Avi

2006-09-01

This study investigates the combined use of an anion exchange membrane and transmittance mid-infrared spectroscopy for determining nitrate concentration in aqueous solutions and soil pastes. The method is based on immersing a small piece (2 cm(2)) of anion exchange membrane into 5 mL of solution or soil paste for 30 minutes, after which the membrane is removed, rinsed, and wiped dry. The absorbance spectrum of the charged membrane is then used to determine the amount of nitrate sorbed on the membrane. At the levels tested, the presence of carbonate or phosphate does not affect the nitrate sorption or the spectrum of the charged membrane in the vicinity of the nitrate band. Sulfate affects the spectrum of the charged membrane but does not prevent nitrate determination. For soil pastes, nitrate sorption is remarkably independent of the soil composition and is not affected by the level of soil constituents such as organic matter, clay, and calcium carbonate. Partial least squares analysis of the membrane spectra shows that there exists a strong correlation between the nitrate charge and the absorbance in the 1000-1070 cm(-1) interval, which includes the v(1) nitrate band located around 1040 cm(-1). The prediction errors range from 0.8 to 2.1 mueq, which, under the specific experimental conditions, corresponds to approximately 2 to 6 ppm N-NO(3)(-) on a solution basis or 2 to 5 mg [N]/kg [dry soil] on a dry soil basis.

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

PubMed

Cysewski, Piotr; Jeliński, Tomasz

2013-10-01

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

Novel approaches to analysis by flow injection gradient titration.

PubMed

Wójtowicz, Marzena; Kozak, Joanna; Kościelniak, Paweł

2007-09-26

Two novel procedures for flow injection gradient titration with the use of a single stock standard solution are proposed. In the multi-point single-line (MP-SL) method the calibration graph is constructed on the basis of a set of standard solutions, which are generated in a standard reservoir and subsequently injected into the titrant. According to the single-point multi-line (SP-ML) procedure the standard solution and a sample are injected into the titrant stream from four loops of different capacities, hence four calibration graphs are able to be constructed and the analytical result is calculated on the basis of a generalized slope of these graphs. Both approaches have been tested on the example of spectrophotometric acid-base titration of hydrochloric and acetic acids with using bromothymol blue and phenolphthalein as indicators, respectively, and sodium hydroxide as a titrant. Under optimized experimental conditions the analytical results of precision less than 1.8 and 2.5% (RSD) and of accuracy less than 3.0 and 5.4% (relative error (RE)) were obtained for MP-SL and SP-ML procedures, respectively, in ranges of 0.0031-0.0631 mol L(-1) for samples of hydrochloric acid and of 0.1680-1.7600 mol L(-1) for samples of acetic acid. The feasibility of both methods was illustrated by applying them to the total acidity determination in vinegar samples with precision lower than 0.5 and 2.9% (RSD) for MP-SL and SP-ML procedures, respectively.

Iodine uptake by spinach (Spinacia oleracea L.) plants grown in solution culture: effects of iodine species and solution concentrations.

PubMed

Zhu, Y-G; Huang, Y-Z; Hu, Y; Liu, Y-X

2003-04-01

A hydroponic experiment was carried out to investigate the effects of iodine species and solution concentrations on iodine uptake by spinach (Spinacia oleracea L.). Five iodine concentrations (0, 1, 10, 50 and 100 microM) for iodate (IO(3)(-)) and iodide (I(-)) were used. Results show that higher concentrations of I(-) (> or =10 microM) had some detrimental effect on plant growth, while IO(3)(-) had little effect on the biomass production of spinach plants. Increases in iodine concentration in the growth solution significantly enhanced I concentrations in plant tissues. The detrimental effect of I(-) on plant growth was probably due to the excessively high accumulation of I in plant tissues. The solution-to-spinach leaf transfer factors (TF(leaf), fresh weight basis) for plants treated with iodide were between 14.2 and 20.7 at different solution concentrations of iodide; TF(leaf) for plants treated with iodate decreased gradually from 23.7 to 2.2 with increasing solution concentrations of iodate. The distribution coefficients (DCs) of I between leaves and roots were constantly higher for plants treated with iodate than those treated with iodide. DCs for plants treated with iodide increased with increasing solution concentrations of iodide, while DCs for plants treated with iodate (around 5.5) were similar across the range of solution concentrations of iodate used in this experiment. The implications of iodine accumulation in leafy vegetables in human iodine nutrition are also discussed. Copyright 2002 Elsevier Science Ltd.

Analysis of a Two-Dimensional Thermal Cloaking Problem on the Basis of Optimization

NASA Astrophysics Data System (ADS)

Alekseev, G. V.

2018-04-01

For a two-dimensional model of thermal scattering, inverse problems arising in the development of tools for cloaking material bodies on the basis of a mixed thermal cloaking strategy are considered. By applying the optimization approach, these problems are reduced to optimization ones in which the role of controls is played by variable parameters of the medium occupying the cloaking shell and by the heat flux through a boundary segment of the basic domain. The solvability of the direct and optimization problems is proved, and an optimality system is derived. Based on its analysis, sufficient conditions on the input data are established that ensure the uniqueness and stability of optimal solutions.

Block-copolymer-controlled growth of CaCO3 microrings.

PubMed

Gao, Yun-Xiang; Yu, Shu-Hong; Cong, Huaiping; Jiang, Jun; Xu, An-Wu; Dong, W F; Cölfen, Helmut

2006-04-06

A novel way for directed solution growth of hollow superstructures of CaCO3 has been successfully developed on the basis of controlled self-assembly and polymer concentration gradients using a double-hydrophilic block copolymer with a hydrophobic modification as a directing agent. A formation mechanism of such rings is proposed on the basis of the formation of CaCO3 nanoparticles in unstructured block copolymer assemblies with subsequent aggregation of these primary nanoparticles. This leads to the formation of a polymer concentration gradient from the inside to the outside of the particle. As the polymer contains multiple chelating units, this leads to a selective dissolution of the center of the particle.

Radial rescaling approach for the eigenvalue problem of a particle in an arbitrarily shaped box.

PubMed

Lijnen, Erwin; Chibotaru, Liviu F; Ceulemans, Arnout

2008-01-01

In the present work we introduce a methodology for solving a quantum billiard with Dirichlet boundary conditions. The procedure starts from the exactly known solutions for the particle in a circular disk, which are subsequently radially rescaled in such a way that they obey the new boundary conditions. In this way one constructs a complete basis set which can be used to obtain the eigenstates and eigenenergies of the corresponding quantum billiard to a high level of precision. Test calculations for several regular polygons show the efficiency of the method which often requires one or two basis functions to describe the lowest eigenstates with high accuracy.

An efficient implementation of semi-numerical computation of the Hartree-Fock exchange on the Intel Phi processor

NASA Astrophysics Data System (ADS)

Liu, Fenglai; Kong, Jing

2018-07-01

Unique technical challenges and their solutions for implementing semi-numerical Hartree-Fock exchange on the Phil Processor are discussed, especially concerning the single- instruction-multiple-data type of processing and small cache size. Benchmark calculations on a series of buckyball molecules with various Gaussian basis sets on a Phi processor and a six-core CPU show that the Phi processor provides as much as 12 times of speedup with large basis sets compared with the conventional four-center electron repulsion integration approach performed on the CPU. The accuracy of the semi-numerical scheme is also evaluated and found to be comparable to that of the resolution-of-identity approach.

Theoretical study of the influence of chemical reactions and physical parameters on the convective dissolution of CO2 in aqueous solutions

NASA Astrophysics Data System (ADS)

Loodts, Vanessa; Rongy, Laurence; De Wit, Anne

2014-05-01

Subsurface carbon sequestration has emerged as a promising solution to the problem of increasing atmospheric carbon dioxide (CO2) levels. How does the efficiency of such a sequestration process depend on the physical and chemical characteristics of the storage site? This question is emblematic of the need to better understand the dynamics of CO2 in subsurface formations, and in particular, the properties of the convective dissolution of CO2 in the salt water of aquifers. This dissolution is known to improve the safety of the sequestration by reducing the risks of leaks of CO2 to the atmosphere. Buoyancy-driven convection makes this dissolution faster by transporting dissolved CO2 further away from the interface. Indeed, upon injection, the less dense CO2 phase rises above the aqueous layer where it starts to dissolve. The dissolved CO2 increases the density of the aqueous solution, thereby creating a layer of denser CO2-rich solution above less dense solution. This unstable density gradient in the gravity field is at the origin of convection. In this framework, we theoretically investigate the effect of CO2 pressure, salt concentration, temperature, and chemical reactions on the dissolution-driven convection of CO2 in aqueous solutions. On the basis of a linear stability analysis, we assess the stability of the time-dependent density profiles developing when CO2 dissolves in an aqueous layer below it. We predict that increasing CO2 pressure destabilizes the system with regard to buoyancy-driven convection, because it increases the density gradient at the origin of the instability. By contrast, increasing salt concentration or temperature stabilizes the system via effects on CO2 solubility, solutal expansion coefficient, diffusion coefficient and on the viscosity and density of the solution. We also show that a reaction of CO2 with chemical species dissolved in the aqueous solution can either enhance or decrease the amplitude of the convective dissolution compared to the non reactive one. On the basis of a reaction-diffusion-convection model, we classify the various possible cases and show that the difference between the solutal expansion coefficients of the reactant and of the product governs the type of density profile building up in the aqueous solution and thus the stability of the system. By contrast to non reactive density profiles, reactive density profiles can feature a minimum that induces a delay of the buoyancy-driven convection. This work identifies the parameters that could influence the dissolution-driven convection in the aquifers, and thus impact the safety of the sequestration. In other words, this theoretical study shows that it is crucial to analyse the composition and reactivity of potential storage sites to choose those that will be most efficient for long-term CO2 sequestration.

Utilization of group theory in studies of molecular clusters

NASA Astrophysics Data System (ADS)

Ocak, Mahir E.

The structure of the molecular symmetry group of molecular clusters was analyzed and it is shown that the molecular symmetry group of a molecular cluster can be written as direct products and semidirect products of its subgroups. Symmetry adaptation of basis functions in direct product groups and semidirect product groups was considered in general and the sequential symmetry adaptation procedure which is already known for direct product groups was extended to the case of semidirect product groups. By using the sequential symmetry adaptation procedure a new method for calculating the VRT spectra of molecular clusters which is named as Monomer Basis Representation (MBR) method is developed. In the MBR method, calculations starts with a single monomer with the purpose of obtaining an optimized basis for that monomer as a linear combination of some primitive basis functions. Then, an optimized basis for each identical monomer is generated from the optimized basis of this monomer. By using the optimized bases of the monomers, a basis is generated generated for the solution of the full problem, and the VRT spectra of the cluster is obtained by using this basis. Since an optimized basis is used for each monomer which has a much smaller size than the primitive basis from which the optimized bases are generated, the MBR method leads to an exponential optimization in the size of the basis that is required for the calculations. Application of the MBR method has been illustrated by calculating the VRT spectra of water dimer by using the SAPT-5st potential surface of Groenenboom et al. The rest of the calculations are in good agreement with both the original calculations of Groenenboom et al. and also with the experimental results. Comparing the size of the optimized basis with the size of the primitive basis, it can be said that the method works efficiently. Because of its efficiency, the MBR method can be used for studies of clusters bigger than dimers. Thus, MBR method can be used for studying the many-body terms and for deriving accurate potential surfaces.

A Separable Insertion Method to Calculate Atomic and Molecular Resonances on a FE-DVR Grid using Exterior Complex Scaling

NASA Astrophysics Data System (ADS)

Abeln, Brant Anthony

The study of metastable electronic resonances, anion or neutral states of finite lifetime, in molecules is an important area of research where currently no theoretical technique is generally applicable. The role of theory is to calculate both the position and width, which is proportional to the inverse of the lifetime, of these resonances and how they vary with respect to nuclear geometry in order to generate potential energy surfaces. These surfaces are the basis of time-dependent models of the molecular dynamics where the system moves towards vibrational excitation or fragmentation. Three fundamental electronic processes that can be modeled this way are dissociative electronic attachment, vibrational excitation through electronic impact and autoionization. Currently, experimental investigation into these processes is being preformed on polyatomic molecules while theoreticians continue their fifty-year-old search for robust methods to calculate them. The separable insertion method, investigated in this thesis, seeks to tackle the problem of calculating metastable resonances by using existing quantum chemistry tools along with a grid-based method employing exterior complex scaling (ECS). Modern quantum chemistry methods are extremely efficient at calculating ground and (bound) excited electronic states of atoms and molecules by utilizing Gaussian basis functions. These functions provide both a numerically fast and analytic solution to the necessary two-electron, six-dimensional integrals required in structure calculations. However, these computer programs, based on analytic Gaussian basis sets, cannot construct solutions that are not square-integrable, such as resonance wavefunctions. ECS, on the other hand, can formally calculate resonance solutions by rotating the asymptotic electronic coordinates into the complex plane. The complex Siegert energies for resonances, Eres = ER - iGamma/2 where ER is the real-valued position of the resonance and Gamma is the width of the resonance, can be found directly as an isolated pole in the complex energy plane. Unlike the straight complex scaling, ECS on the electronic coordinates overcomes the non-analytic behavior of the nuclear attraction potential, as a function of complex [special characters omitted] where the sum is over each nucleus in a molecular system. Discouragingly, the Gaussian basis functions, which are computationally well-suited for bound electronic structure, fail at forming an effective basis set for ECS due to the derivative discontinuity generated by the complex coordinate rotation and the piecewise defined contour. This thesis seeks to explore methods for implementing ECS indirectly without losing the numerical simplicity and power of Gaussian basis sets. The separable insertion method takes advantage of existing software by constructing a N2-term separable potential of the target system using Gaussian functions to be inserted into a finite-element discrete variable representation (FE-DVR) grid that implements ECS. This work reports an exhaustive investigation into this approach for calculating resonances. This thesis shows that this technique is successful at describing an anion shape resonance of a closed-shell atom or molecule in the static-exchange approximation. This method is applied to the 2P Be-, 2pig N2- and 2pi u CO2- shape resonances to calculate their complex Seigert energies. Additionally, many details on the exact construction of the separable potential and of the expansion basis are explored. The future work considers methods for faster convergence of the resonance energy, moving beyond the static-exchange approximation and applying this technique to polyatomic systems of interest.

Solutions to Chronic Absenteeism: An Evaluation of a Kindergarten Attendance Improvement Program in LAUSD

ERIC Educational Resources Information Center

Duardo, Debra Lou

2013-01-01

School absenteeism and truancy confront educators on a daily basis. While public school districts in the U.S. experience daily rates of absenteeism, in the Los Angeles Unified school District (LAUSD), over 26,000 students miss school each day, totaling over 130,500 student absences each week. Regardless of whether these absences are excused (e.g.,…

Marriage Promotion and Low-Income Communities: An Examination of Real Needs and Real Solutions. Briefing Paper.

ERIC Educational Resources Information Center

Jones-DeWeever, Avis

Much of the discussion surrounding marriage promotion policies have little basis in the reality of life in low-income communities. Research suggests that much of the income differential between low-income and middle class women is the result of differences in educational attainment, labor market experience, and access to labor supply rather than…

Creativity and Collaborative Learning and Teaching Strategies in the Design Disciplines

ERIC Educational Resources Information Center

Turnbull, Morag; Littlejohn, Allison; Allan, Malcolm

2010-01-01

Creativity can be described as the ability to generate new ideas and combine existing ideas in new ways to find novel solutions to problems. Creativity is enhanced by a free flow of knowledge and through social contact. On this basis, the authors argue that knowledge sharing is central to creativity in design and present preliminary evidence to…

Reversible Energy Transfer and Fluorescence Decay in Solid Solutions

NASA Astrophysics Data System (ADS)

Shealy, David L.; Hoover, Richard B.; Gabardi, David R.

1988-07-01

The article deals with the influence of reversible excitation energy transfer on the fluorescence decay in systems with random distribution of molecules. On the basis of a hopping model, we have obtained an expression for the Laplace transform of the decay function and an expression for the average decay time. The case of dipole-dipole interaction is discussed in detail.

Computational Electromagnetics

DTIC Science & Technology

2011-02-20

finite differences use the continuation method instead, and have been shown to lead to unconditionally stable numerics for a wide range of realistic PDE...best previous solvers were restricted to two-dimensional (range and height) refractive index variations. The numerical method we introduced...however, is such that even its solution on the basis of Rytov’s method gives rise to extremely high computational costs. We thus resort to

Chandrasekhar equations and computational algorithms for distributed parameter systems

NASA Technical Reports Server (NTRS)

Burns, J. A.; Ito, K.; Powers, R. K.

1984-01-01

The Chandrasekhar equations arising in optimal control problems for linear distributed parameter systems are considered. The equations are derived via approximation theory. This approach is used to obtain existence, uniqueness, and strong differentiability of the solutions and provides the basis for a convergent computation scheme for approximating feedback gain operators. A numerical example is presented to illustrate these ideas.

Standard High Solids Vessel Design De-inventory Simulant Qualification

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

Fiskum, Sandra K.; Burns, Carolyn A.M.; Gauglitz, Phillip A.

The Hanford Tank Waste Treatment and Immobilization Plant (WTP) is working to develop a Standard High Solids Vessel Design (SHSVD) process vessel. To support testing of this new design, WTP engineering staff requested that a Newtonian simulant be developed that would represent the de-inventory (residual high-density tank solids cleanout) process. Its basis and target characteristics are defined in 24590-WTP-ES-ENG-16-021 and implemented through PNNL Test Plan TP-WTPSP-132 Rev. 1.0. This document describes the de-inventory Newtonian carrier fluid (DNCF) simulant composition that will satisfy the basis requirement to mimic the density (1.18 g/mL ± 0.1 g/mL) and viscosity (2.8 cP ± 0.5more » cP) of 5 M NaOH at 25 °C.1 The simulant viscosity changes significantly with temperature. Therefore, various solution compositions may be required, dependent on the test stand process temperature range, to meet these requirements. Table ES.1 provides DNCF compositions at selected temperatures that will meet the density and viscosity specifications as well as the temperature range at which the solution will meet the acceptable viscosity tolerance.« less

[Groundwater organic pollution source identification technology system research and application].

PubMed

Wang, Xiao-Hong; Wei, Jia-Hua; Cheng, Zhi-Neng; Liu, Pei-Bin; Ji, Yi-Qun; Zhang, Gan

2013-02-01

Groundwater organic pollutions are found in large amount of locations, and the pollutions are widely spread once onset; which is hard to identify and control. The key process to control and govern groundwater pollution is how to control the sources of pollution and reduce the danger to groundwater. This paper introduced typical contaminated sites as an example; then carried out the source identification studies and established groundwater organic pollution source identification system, finally applied the system to the identification of typical contaminated sites. First, grasp the basis of the contaminated sites of geological and hydrogeological conditions; determine the contaminated sites characteristics of pollutants as carbon tetrachloride, from the large numbers of groundwater analysis and test data; then find the solute transport model of contaminated sites and compound-specific isotope techniques. At last, through groundwater solute transport model and compound-specific isotope technology, determine the distribution of the typical site of organic sources of pollution and pollution status; invest identified potential sources of pollution and sample the soil to analysis. It turns out that the results of two identified historical pollution sources and pollutant concentration distribution are reliable. The results provided the basis for treatment of groundwater pollution.

Interactive textiles for warrior systems applications.

PubMed

Leitch, D Paul

2004-01-01

The purpose of this paper is to briefly summarize the basis of the U.S. Army's interest in Interactive Textiles and to describe some of the salient needs in the area of healthcare and E-Textiles and finally to indicate the current and near term market for interactive textile solutions. The basis of current Army, indeed DoD interest in Interactive Textiles including E-Textiles is found in the concept of Network-Centric Warfare. The individual soldier in this concept is often at the hub of a vast information network than shares information across platforms such as vehicles and aircraft as well as across echelongs of command from the font line to the rearmost command and control centers. In order to realize the advantages of such a war fighting concept, E-Textiles are required in a number of areas including soldier's uniforms, tentage and airdrop systems. With respect to healthcare, the Army's interest in E-Textile solutions lie in the areas of human performance monitoring (broadly defined to include physiological states such as blood pressure and hydration as well as the more difficult to measure states of attentiveness and cognitive functioning), wound detection and treatment, energy harvesting and flexible displays.

Solution structure of a DNA mimicking motif of an RNA aptamer against transcription factor AML1 Runt domain.

PubMed

Nomura, Yusuke; Tanaka, Yoichiro; Fukunaga, Jun-ichi; Fujiwara, Kazuya; Chiba, Manabu; Iibuchi, Hiroaki; Tanaka, Taku; Nakamura, Yoshikazu; Kawai, Gota; Kozu, Tomoko; Sakamoto, Taiichi

2013-12-01

AML1/RUNX1 is an essential transcription factor involved in the differentiation of hematopoietic cells. AML1 binds to the Runt-binding double-stranded DNA element (RDE) of target genes through its N-terminal Runt domain. In a previous study, we obtained RNA aptamers against the AML1 Runt domain by systematic evolution of ligands by exponential enrichment and revealed that RNA aptamers exhibit higher affinity for the Runt domain than that for RDE and possess the 5'-GCGMGNN-3' and 5'-N'N'CCAC-3' conserved motif (M: A or C; N and N' form Watson-Crick base pairs) that is important for Runt domain binding. In this study, to understand the structural basis of recognition of the Runt domain by the aptamer motif, the solution structure of a 22-mer RNA was determined using nuclear magnetic resonance. The motif contains the AH(+)-C mismatch and base triple and adopts an unusual backbone structure. Structural analysis of the aptamer motif indicated that the aptamer binds to the Runt domain by mimicking the RDE sequence and structure. Our data should enhance the understanding of the structural basis of DNA mimicry by RNA molecules.

Wave scattering from random sets of closely spaced objects through linear embedding via Green's operators

NASA Astrophysics Data System (ADS)

Lancellotti, V.; de Hon, B. P.; Tijhuis, A. G.

2011-08-01

In this paper we present the application of linear embedding via Green's operators (LEGO) to the solution of the electromagnetic scattering from clusters of arbitrary (both conducting and penetrable) bodies randomly placed in a homogeneous background medium. In the LEGO method the objects are enclosed within simple-shaped bricks described in turn via scattering operators of equivalent surface current densities. Such operators have to be computed only once for a given frequency, and hence they can be re-used to perform the study of many distributions comprising the same objects located in different positions. The surface integral equations of LEGO are solved via the Moments Method combined with Adaptive Cross Approximation (to save memory) and Arnoldi basis functions (to compress the system). By means of purposefully selected numerical experiments we discuss the time requirements with respect to the geometry of a given distribution. Besides, we derive an approximate relationship between the (near-field) accuracy of the computed solution and the number of Arnoldi basis functions used to obtain it. This result endows LEGO with a handy practical criterion for both estimating the error and keeping it in check.

Using EIGER for Antenna Design and Analysis

NASA Technical Reports Server (NTRS)

Champagne, Nathan J.; Khayat, Michael; Kennedy, Timothy F.; Fink, Patrick W.

2007-01-01

EIGER (Electromagnetic Interactions GenERalized) is a frequency-domain electromagnetics software package that is built upon a flexible framework, designed using object-oriented techniques. The analysis methods used include moment method solutions of integral equations, finite element solutions of partial differential equations, and combinations thereof. The framework design permits new analysis techniques (boundary conditions, Green#s functions, etc.) to be added to the software suite with a sensible effort. The code has been designed to execute (in serial or parallel) on a wide variety of platforms from Intel-based PCs and Unix-based workstations. Recently, new potential integration scheme s that avoid singularity extraction techniques have been added for integral equation analysis. These new integration schemes are required for facilitating the use of higher-order elements and basis functions. Higher-order elements are better able to model geometrical curvature using fewer elements than when using linear elements. Higher-order basis functions are beneficial for simulating structures with rapidly varying fields or currents. Results presented here will demonstrate curren t and future capabilities of EIGER with respect to analysis of installed antenna system performance in support of NASA#s mission of exploration. Examples include antenna coupling within an enclosed environment and antenna analysis on electrically large manned space vehicles.

DNA-DNA interaction beyond the ground state

NASA Astrophysics Data System (ADS)

Lee, D. J.; Wynveen, A.; Kornyshev, A. A.

2004-11-01

The electrostatic interaction potential between DNA duplexes in solution is a basis for the statistical mechanics of columnar DNA assemblies. It may also play an important role in recombination of homologous genes. We develop a theory of this interaction that includes thermal torsional fluctuations of DNA using field-theoretical methods and Monte Carlo simulations. The theory extends and rationalizes the earlier suggested variational approach which was developed in the context of a ground state theory of interaction of nonhomologous duplexes. It shows that the heuristic variational theory is equivalent to the Hartree self-consistent field approximation. By comparison of the Hartree approximation with an exact solution based on the QM analogy of path integrals, as well as Monte Carlo simulations, we show that this easily analytically-tractable approximation works very well in most cases. Thermal fluctuations do not remove the ability of DNA molecules to attract each other at favorable azimuthal conformations, neither do they wash out the possibility of electrostatic “snap-shot” recognition of homologous sequences, considered earlier on the basis of ground state calculations. At short distances DNA molecules undergo a “torsional alignment transition,” which is first order for nonhomologous DNA and weaker order for homologous sequences.

Hydrophobization of Concrete Using Granular Nanostructured Aggregate

NASA Astrophysics Data System (ADS)

Ogurtsova, Y. N.; Strokova, V. V.; Labuzova, M. V.

2017-11-01

The possibility of giving hydrophobical properties to the fine-grained concrete matrix by using a granular nanostructured aggregate (GNA) with a hydrophobizing additive is investigated in this work. GNA is obtained by granulating the silica raw material with an alkaline component. The introduction of a hydrophobizing additive into the raw mix of GNA allows to encapsulate it reducing the negative effect on hydration processes, the intensity of migration of moisture and efflorescence in concrete and, consequently, improving the performance characteristics of fine-grained concrete products. The hydrophobizing ability of a solution of sodium polysilicates formed in the core of GNA during concrete heat and moisture treatment is proved. The analysis of IR spectra after the impregnation of cement stone samples with a solution of sodium polysilicates showed an increase in the degree of hydration and the formation of framework water aluminosilicates. Atmospheric processes modelling showed that the use of GNA on the basis of gaize with calcium stearate and on the basis of fly ash with GKZh-11 makes it possible to increase the resistance of fine-grained concrete to the atmospheric effect of the medium, namely, the outwashing of readily soluble compounds.

Kinetically governed polymorphism of d(G₄T₄G₃) quadruplexes in K+ solutions.

PubMed

Prislan, Iztok; Lah, Jurij; Milanic, Matija; Vesnaver, Gorazd

2011-03-01

It has been generally recognized that understanding the molecular basis of some important cellular processes is hampered by the lack of knowledge of forces that drive spontaneous formation/disruption of G-quadruplex structures in guanine-rich DNA sequences. According to numerous biophysical and structural studies G-quadruplexes may occur in the presence of K(+) and Na(+) ions as polymorphic structures formed in kinetically governed processes. The reported kinetic models suggested to describe this polymorphism should be considered inappropriate since, as a rule, they include bimolecular single-step associations characterized by negative activation energies. In contrast, our approach in studying polymorphic behavior of G-quadruplexes is based on model mechanisms that involve only elementary folding/unfolding transitions and structural conversion steps that are characterized by positive activation energies. Here, we are investigating a complex polymorphism of d(G(4)T(4)G(3)) quadruplexes in K(+) solutions. On the basis of DSC, circular dichroism and UV spectroscopy and polyacrylamide gel electrophoresis experiments we propose a kinetic model that successfully describes the observed thermally induced conformational transitions of d(G(4)T(4)G(3)) quadruplexes in terms of single-step reactions that involve besides single strands also one tetramolecular and three bimolecular quadruplex structures.

ReaCog, a Minimal Cognitive Controller Based on Recruitment of Reactive Systems

PubMed Central

Schilling, Malte; Cruse, Holk

2017-01-01

It has often been stated that for a neuronal system to become a cognitive one, it has to be large enough. In contrast, we argue that a basic property of a cognitive system, namely the ability to plan ahead, can already be fulfilled by small neuronal systems. As a proof of concept, we propose an artificial neural network, termed reaCog, that, first, is able to deal with a specific domain of behavior (six-legged-walking). Second, we show how a minor expansion of this system enables the system to plan ahead and deploy existing behavioral elements in novel contexts in order to solve current problems. To this end, the system invents new solutions that are not possible for the reactive network. Rather these solutions result from new combinations of given memory elements. This faculty does not rely on a dedicated system being more or less independent of the reactive basis, but results from exploitation of the reactive basis by recruiting the lower-level control structures in a way that motor planning becomes possible as an internal simulation relying on internal representation being grounded in embodied experiences. PMID:28194106

Krogh-cylinder and infinite-domain models for washout of an inert diffusible solute from tissue.

PubMed

Secomb, Timothy W

2015-01-01

Models based on the Krogh-cylinder concept are developed to analyze the washout from tissue by blood flow of an inert diffusible solute that permeates blood vessel walls. During the late phase of washout, the outflowing solute concentration decays exponentially with time. This washout decay rate is predicted for a range of conditions. A single capillary is assumed to lie on the axis of a cylindrical tissue region. In the classic "Krogh-cylinder" approach, a no-flux boundary condition is applied on the outside of the cylinder. An alternative "infinite-domain" approach is proposed that allows for solute exchange across the boundary, but with zero net exchange. Both models are analyzed, using finite-element and analytical methods. The washout decay rate depends on blood flow rate, tissue diffusivity and vessel permeability of solute, and assumed boundary conditions. At low blood flow rates, the washout rate can exceed the value for a single well-mixed compartment. The infinite-domain approach predicts slower washout decay rates than the Krogh-cylinder approach. The infinite-domain approach overcomes a significant limitation of the Krogh-cylinder approach, while retaining its simplicity. It provides a basis for developing methods to deduce transport properties of inert solutes from observations of washout decay rates. © 2014 John Wiley & Sons Ltd.

Complex electronic waste treatment - An effective process to selectively recover copper with solutions containing different ammonium salts.

PubMed

Sun, Z H I; Xiao, Y; Sietsma, J; Agterhuis, H; Yang, Y

2016-11-01

Recovery of valuable metals from electronic waste has been highlighted by the EU directives. The difficulties for recycling are induced by the high complexity of such waste. In this research, copper could be selectively recovered using an ammonia-based process, from industrially processed information and communication technology (ICT) waste with high complexity. A detailed understanding on the role of ammonium salt was focused during both stages of leaching copper into a solution and the subsequent step for copper recovery from the solution. By comparing the reactivity of the leaching solution with different ammonium salts, their physiochemical behaviour as well as the leaching efficiency could be identified. The copper recovery rate could reach 95% with ammonium carbonate as the leaching salt. In the stage of copper recovery from the solution, electrodeposition was introduced without an additional solvent extraction step and the electrochemical behaviour of the solution was figured out. With a careful control of the electrodeposition conditions, the current efficiency could be improved to be 80-90% depending on the ammonia salts and high purity copper (99.9wt.%). This research provides basis for improving the recyclability and efficiency of copper recovery from such electronic waste and the whole process design for copper recycling. Copyright © 2016 Elsevier Ltd. All rights reserved.

Secure smart grid communications and information integration based on digital watermarking in wireless sensor networks

NASA Astrophysics Data System (ADS)

Yan, Xin; Zhang, Ling; Wu, Yang; Luo, Youlong; Zhang, Xiaoxing

2017-02-01

As more and more wireless sensor nodes and networks are employed to acquire and transmit the state information of power equipment in smart grid, we are in urgent need of some viable security solutions to ensure secure smart grid communications. Conventional information security solutions, such as encryption/decryption, digital signature and so forth, are not applicable to wireless sensor networks in smart grid any longer, where bulk messages need to be exchanged continuously. The reason is that these cryptographic solutions will account for a large portion of the extremely limited resources on sensor nodes. In this article, a security solution based on digital watermarking is adopted to achieve the secure communications for wireless sensor networks in smart grid by data and entity authentications at a low cost of operation. Our solution consists of a secure framework of digital watermarking, and two digital watermarking algorithms based on alternating electric current and time window, respectively. Both watermarking algorithms are composed of watermark generation, embedding and detection. The simulation experiments are provided to verify the correctness and practicability of our watermarking algorithms. Additionally, a new cloud-based architecture for the information integration of smart grid is proposed on the basis of our security solutions.

Predicting adsorptive removal of chlorophenol from aqueous solution using artificial intelligence based modeling approaches.

PubMed

Singh, Kunwar P; Gupta, Shikha; Ojha, Priyanka; Rai, Premanjali

2013-04-01

The research aims to develop artificial intelligence (AI)-based model to predict the adsorptive removal of 2-chlorophenol (CP) in aqueous solution by coconut shell carbon (CSC) using four operational variables (pH of solution, adsorbate concentration, temperature, and contact time), and to investigate their effects on the adsorption process. Accordingly, based on a factorial design, 640 batch experiments were conducted. Nonlinearities in experimental data were checked using Brock-Dechert-Scheimkman (BDS) statistics. Five nonlinear models were constructed to predict the adsorptive removal of CP in aqueous solution by CSC using four variables as input. Performances of the constructed models were evaluated and compared using statistical criteria. BDS statistics revealed strong nonlinearity in experimental data. Performance of all the models constructed here was satisfactory. Radial basis function network (RBFN) and multilayer perceptron network (MLPN) models performed better than generalized regression neural network, support vector machines, and gene expression programming models. Sensitivity analysis revealed that the contact time had highest effect on adsorption followed by the solution pH, temperature, and CP concentration. The study concluded that all the models constructed here were capable of capturing the nonlinearity in data. A better generalization and predictive performance of RBFN and MLPN models suggested that these can be used to predict the adsorption of CP in aqueous solution using CSC.

Tide Gauge Records Reveal Improved Processing of Gravity Recovery and Climate Experiment Time-Variable Mass Solutions over the Coastal Ocean

NASA Astrophysics Data System (ADS)

Piecuch, Christopher G.; Landerer, Felix W.; Ponte, Rui M.

2018-05-01

Monthly ocean bottom pressure solutions from the Gravity Recovery and Climate Experiment (GRACE), derived using surface spherical cap mass concentration (MC) blocks and spherical harmonics (SH) basis functions, are compared to tide gauge (TG) monthly averaged sea level data over 2003-2015 to evaluate improved gravimetric data processing methods near the coast. MC solutions can explain ≳ 42% of the monthly variance in TG time series over broad shelf regions and in semi-enclosed marginal seas. MC solutions also generally explain ˜5-32 % more TG data variance than SH estimates. Applying a coastline resolution improvement algorithm in the GRACE data processing leads to ˜ 31% more variance in TG records explained by the MC solution on average compared to not using this algorithm. Synthetic observations sampled from an ocean general circulation model exhibit similar patterns of correspondence between modeled TG and MC time series and differences between MC and SH time series in terms of their relationship with TG time series, suggesting that observational results here are generally consistent with expectations from ocean dynamics. This work demonstrates the improved quality of recent MC solutions compared to earlier SH estimates over the coastal ocean, and suggests that the MC solutions could be a useful tool for understanding contemporary coastal sea level variability and change.

[Computer modeling the dependences of the membrane potential for polymeric membrane separated non-homogeneous electrolyte solutions on concentration Rayleigh number].

PubMed

Slezak, Izabella H; Jasik-Slezak, Jolanta; Bilewicz-Wyrozumska, Teresa; Slezak, Andrzej

2006-01-01

On the basis of model equation describing the membrane potential delta psi(s) on concentration Rayleigh number (R(C)), mechanical pressure difference (deltaP), concentration polarization coefficient (zeta s) and ratio concentration of solutions separated by membrane (Ch/Cl), the characteristics delta psi(s) = f(Rc)(delta P, zeta s, Ch/Cl) for steady values of zeta s, R(C) and Ch/Cl in single-membrane system were calculated. In this system neutral and isotropic polymeric membrane oriented in horizontal plane, the non-homogeneous binary electrolytic solutions of various concentrations were separated. Nonhomogeneity of solutions is results from creations of the concentration boundary layers on both sides of the membrane. Calculations were made for the case where on a one side of the membrane aqueous solution of NaCl at steady concentration 10(-3) mol x l(-1) (Cl) was placed and on the other aqueous solutions of NaCl at concentrations from 10(-3) mol x l(-1) to 2 x 10(-2) mol x l(-1) (Ch). Their densities were greater than NaCl solution's at 10(-3) mol x l(-1). It was shown that membrane potential depends on hydrodynamic state of a complex concentration boundary layer-membrane-concentration boundary layer, what is controlled by deltaP, Ch/Cl, Rc and Zeta(s).

Faculty application of the American Psychological Association style.

PubMed

Morse, Gwen Goetz

2009-10-01

This article explores current faculty methods with the application and evaluation of the American Psychological Association (APA) style. Specific aims were to determine concerns related to APA style, review faculty grading practices, identify institutional resources, and report potential solutions for improving application of APA style. A survey with an exploratory descriptive research design was developed and distributed online to academic chairs and deans, requesting their support in distributing the survey to their faculty. Responses (N = 704) were grouped into five categories: departmental and personal concerns; faculty grading practices; institutional resources; format, writing style, and grammar; and suggestions and potential solutions. Sixty percent reported that application and evaluation of APA style is a concern in their department. Content analysis identified four categories as proposed solutions: consistency, education, resources, and dialogue. On the basis of the feedback of the participants, the CRED program is proposed for the issues that were identified. Copyright 2009, SLACK Incorporated.

Extended analytical solutions for effective elastic moduli of cracked porous media

NASA Astrophysics Data System (ADS)

Nguyen, Sy-Tuan; To, Quy Dong; Vu, Minh Ngoc

2017-05-01

Extended solutions are derived, on the basis of the micromechanical methods, for the effective elastic moduli of porous media containing stiff pores and both open and closed cracks. Analytical formulas of the overall bulk and shear moduli are obtained as functions of the elastic moduli of the solid skeleton, porosity and the densities of open and closed cracks families. We show that the obtained results are extensions of the classical widely used Walsh's (JGR, 1965) and Budiansky-O‧Connell's (JGR, 1974) solutions. Parametric sensitivity analysis clarifies the impact of the model parameters on the effective elastic properties. An inverse analysis, using sonic and density data, is considered to quantify the density of both open and closed cracks. It is observed that the density of closed cracks depends strongly on stress condition while the dependence of open cracks on the confining stress is negligible.

Mascons, GRACE, and Time-variable Gravity

NASA Technical Reports Server (NTRS)

Lemoine, F.; Lutchke, S.; Rowlands, D.; Klosko, S.; Chinn, D.; Boy, J. P.

2006-01-01

The GRACE mission has been in orbit now for three years and now regularly produces snapshots of the Earth s gravity field on a monthly basis. The convenient standard approach has been to perform global solutions in spherical harmonics. Alternative local representations of mass variations using mascons show great promise and offer advantages in terms of computational efficiency, minimization of problems due to aliasing, and increased temporal resolution. In this paper, we discuss the results of processing the GRACE KBRR data from March 2003 through August 2005 to produce solutions for GRACE mass variations over mid-latitude and equatorial regions, such as South America, India and the United States, and over the polar regions (Antarctica and Greenland), with a focus on the methodology. We describe in particular mascon solutions developed on regular 4 degree x 4 degree grids, and those tailored specifically to drainage basins over these regions.

A comparative study of minimum norm inverse methods for MEG imaging

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

Leahy, R.M.; Mosher, J.C.; Phillips, J.W.

1996-07-01

The majority of MEG imaging techniques currently in use fall into the general class of (weighted) minimum norm methods. The minimization of a norm is used as the basis for choosing one from a generally infinite set of solutions that provide an equally good fit to the data. This ambiguity in the solution arises from the inherent non- uniqueness of the continuous inverse problem and is compounded by the imbalance between the relatively small number of measurements and the large number of source voxels. Here we present a unified view of the minimum norm methods and describe how we canmore » use Tikhonov regularization to avoid instabilities in the solutions due to noise. We then compare the performance of regularized versions of three well known linear minimum norm methods with the non-linear iteratively reweighted minimum norm method and a Bayesian approach.« less

A fiber-optic sensor based on no-core fiber and Faraday rotator mirror structure

NASA Astrophysics Data System (ADS)

Lu, Heng; Wang, Xu; Zhang, Songling; Wang, Fang; Liu, Yufang

2018-05-01

An optical fiber sensor based on the single-mode/no-core/single-mode (SNS) core-offset technology along with a Faraday rotator mirror structure has been proposed and experimentally demonstrated. A transverse optical field distribution of self-imaging has been simulated and experimental parameters have been selected under theoretical guidance. Results of the experiments demonstrate that the temperature sensitivity of the sensor is 0.0551 nm/°C for temperatures between 25 and 80 °C, and the correlation coefficient is 0.99582. The concentration sensitivity of the device for sucrose and glucose solutions was found to be as high as 12.5416 and 6.02248 nm/(g/ml), respectively. Curves demonstrating a linear fit between wavelength shift and solution concentration for three different heavy metal solutions have also been derived on the basis of experimental results. The proposed fiber-optic sensor design provides valuable guidance for the measurement of concentration and temperature.

ISFET pH Sensitivity: Counter-Ions Play a Key Role.

PubMed

Parizi, Kokab B; Xu, Xiaoqing; Pal, Ashish; Hu, Xiaolin; Wong, H S Philip

2017-02-02

The Field Effect sensors are broadly used for detecting various target analytes in chemical and biological solutions. We report the conditions under which the pH sensitivity of an Ion Sensitive Field Effect transistor (ISFET) sensor can be significantly enhanced. Our theory and simulations show that by using pH buffer solutions containing counter-ions that are beyond a specific size, the sensor shows significantly higher sensitivity which can exceed the Nernst limit. We validate the theory by measuring the pH response of an extended gate ISFET pH sensor. The consistency and reproducibility of the measurement results have been recorded in hysteresis free and stable operations. Different conditions have been tested to confirm the accuracy and validity of our experiment results such as using different solutions, various oxide dielectrics as the sensing layer and off-the-shelf versus IC fabricated transistors as the basis of the ISFET sensor.

Smart City Through a Flexible Approach to Smart Energy

NASA Astrophysics Data System (ADS)

Mutule, A.; Teremranova, J.; Antoskovs, N.

2018-02-01

The paper provides an overview of the development trends of the smart city. Over the past decades, the trend of the new urban model called smart city has been gaining momentum, which is an aggregate of the latest technologies, intelligent administration and conscious citizens, which allows the city to actively develop, and effectively and efficiently solve the problems it is facing. Profound changes are also taking place in the energy sector. Researchers and other specialists offer a wide variety of innovative solutions and approaches for the concepts of intelligent cities. The paper reviews and analyses the existing methodological solutions in the field of power industry, as well as provides recommendations how to introduce the common platform on the basis of disparate sources of information on energy resources existing in the city as an optimal solution for developing the city's intelligence, flexibility and sustainability based on its starting conditions.

Solution and reasoning reuse in space planning and scheduling applications

NASA Technical Reports Server (NTRS)

Verfaillie, Gerard; Schiex, Thomas

1994-01-01

In the space domain, as in other domains, the CSP (Constraint Satisfaction Problems) techniques are increasingly used to represent and solve planning and scheduling problems. But these techniques have been developed to solve CSP's which are composed of fixed sets of variables and constraints, whereas many planning and scheduling problems are dynamic. It is therefore important to develop methods which allow a new solution to be rapidly found, as close as possible to the previous one, when some variables or constraints are added or removed. After presenting some existing approaches, this paper proposes a simple and efficient method, which has been developed on the basis of the dynamic backtracking algorithm. This method allows previous solution and reasoning to be reused in the framework of a CSP which is close to the previous one. Some experimental results on general random CSPs and on operation scheduling problems for remote sensing satellites are given.

Determining the Chemical Composition of Corrosion Inhibitor/Metal Interfaces with XPS: Minimizing Post Immersion Oxidation

PubMed Central

Walczak, Monika S.; Morales-Gil, Perla; Belashehr, Turia; Kousar, Kiran; Arellanes Lozada, Paulina; Lindsay, Robert

2017-01-01

An approach for acquiring more reliable X-ray photoelectron spectroscopy data from corrosion inhibitor/metal interfaces is described. More specifically, the focus is on metallic substrates immersed in acidic solutions containing organic corrosion inhibitors, as these systems can be particularly sensitive to oxidation following removal from solution. To minimize the likelihood of such degradation, samples are removed from solution within a glove box purged with inert gas, either N2 or Ar. The glove box is directly attached to the load-lock of the ultra-high vacuum X-ray photoelectron spectroscopy instrument, avoiding any exposure to the ambient laboratory atmosphere, and thus reducing the possibility of post immersion substrate oxidation. On this basis, one can be more certain that the X-ray photoelectron spectroscopy features observed are likely to be representative of the in situ submerged scenario, e.g. the oxidation state of the metal is not modified. PMID:28362363

Determining the Chemical Composition of Corrosion Inhibitor/Metal Interfaces with XPS: Minimizing Post Immersion Oxidation.

PubMed

Walczak, Monika S; Morales-Gil, Perla; Belashehr, Turia; Kousar, Kiran; Arellanes Lozada, Paulina; Lindsay, Robert

2017-03-15

An approach for acquiring more reliable X-ray photoelectron spectroscopy data from corrosion inhibitor/metal interfaces is described. More specifically, the focus is on metallic substrates immersed in acidic solutions containing organic corrosion inhibitors, as these systems can be particularly sensitive to oxidation following removal from solution. To minimize the likelihood of such degradation, samples are removed from solution within a glove box purged with inert gas, either N2 or Ar. The glove box is directly attached to the load-lock of the ultra-high vacuum X-ray photoelectron spectroscopy instrument, avoiding any exposure to the ambient laboratory atmosphere, and thus reducing the possibility of post immersion substrate oxidation. On this basis, one can be more certain that the X-ray photoelectron spectroscopy features observed are likely to be representative of the in situ submerged scenario, e.g. the oxidation state of the metal is not modified.

ISFET pH Sensitivity: Counter-Ions Play a Key Role

PubMed Central

Parizi, Kokab B.; Xu, Xiaoqing; Pal, Ashish; Hu, Xiaolin; Wong, H. S. Philip

2017-01-01

The Field Effect sensors are broadly used for detecting various target analytes in chemical and biological solutions. We report the conditions under which the pH sensitivity of an Ion Sensitive Field Effect transistor (ISFET) sensor can be significantly enhanced. Our theory and simulations show that by using pH buffer solutions containing counter-ions that are beyond a specific size, the sensor shows significantly higher sensitivity which can exceed the Nernst limit. We validate the theory by measuring the pH response of an extended gate ISFET pH sensor. The consistency and reproducibility of the measurement results have been recorded in hysteresis free and stable operations. Different conditions have been tested to confirm the accuracy and validity of our experiment results such as using different solutions, various oxide dielectrics as the sensing layer and off-the-shelf versus IC fabricated transistors as the basis of the ISFET sensor. PMID:28150700

Flow-enhanced solution printing of all-polymer solar cells

DOE PAGES

Diao, Ying; Zhou, Yan; Kurosawa, Tadanori; ...

2015-08-12

Morphology control of solution coated solar cell materials presents a key challenge limiting their device performance and commercial viability. Here we present a new concept for controlling phase separation during solution printing using an all-polymer bulk heterojunction solar cell as a model system. The key aspect of our method lies in the design of fluid flow using a microstructured printing blade, on the basis of the hypothesis of flow-induced polymer crystallization. Our flow design resulted in a similar to 90% increase in the donor thin film crystallinity and reduced microphase separated donor and acceptor domain sizes. The improved morphology enhancedmore » all metrics of solar cell device performance across various printing conditions, specifically leading to higher short-circuit current, fill factor, open circuit voltage and significantly reduced device-to-device variation. However, we expect our design concept to have broad applications beyond all-polymer solar cells because of its simplicity and versatility.« less

Hybrid Circuits with Nanofluidic Diodes and Load Capacitors

NASA Astrophysics Data System (ADS)

Ramirez, P.; Garcia-Morales, V.; Gomez, V.; Ali, M.; Nasir, S.; Ensinger, W.; Mafe, S.

2017-06-01

The chemical and physical input signals characteristic of micro- and nanofluidic devices operating in ionic solutions should eventually be translated into output electric currents and potentials that are monitored with solid-state components. This crucial step requires the design of hybrid circuits showing robust electrical coupling between ionic solutions and electronic elements. We study experimentally and theoretically the connectivity of the nanofluidic diodes in single-pore and multipore membranes with conventional capacitor systems for the cases of constant, periodic, and white-noise input potentials. The experiments demonstrate the reliable operation of these hybrid circuits over a wide range of membrane resistances, electrical capacitances, and solution p H values. The model simulations are based on empirical equations that have a solid physical basis and provide a convenient description of the electrical circuit operation. The results should contribute to advance signal transduction and processing using nanopore-based biosensors and bioelectronic interfaces.

Heterogeneity of activated carbons in adsorption of aniline from aqueous solutions

NASA Astrophysics Data System (ADS)

Podkościelny, P.; László, K.

2007-08-01

The heterogeneity of activated carbons (ACs) prepared from different precursors is investigated on the basis of adsorption isotherms of aniline from dilute aqueous solutions at various pH values. The APET carbon prepared from polyethyleneterephthalate (PET), as well as, commercial ACP carbon prepared from peat were used. Besides, to investigate the influence of carbon surface chemistry, the adsorption was studied on modified carbons based on ACP carbon. Its various oxygen surface groups were changed by both nitric acid and thermal treatments. The Dubinin-Astakhov (DA) equation and Langmuir-Freundlich (LF) one have been used to model the phenomenon of aniline adsorption from aqueous solutions on heterogeneous carbon surfaces. Adsorption-energy distribution (AED) functions have been calculated by using an algorithm based on a regularization method. Analysis of these functions for activated carbons studied provides important comparative information about their surface heterogeneity.

Removal of Calcium from Scheelite Leaching Solution by Addition of CaSO4 Inoculating Crystals

NASA Astrophysics Data System (ADS)

Liu, Wenting; Li, Yongli; Zeng, Dewen; Li, Jiangtao; Zhao, Zhongwei

2018-04-01

In this work, the solubility behaviors of gypsum and anhydrite in the H2SO4-H3PO4-H2O system were investigated over the temperature range T = 30-80°C, and the results showed that the solubility of anhydrite was considerably lower than that of gypsum. On the basis of the differential solubilities of gypsum and anhydrite, a method was developed to remove calcium from the scheelite leaching solution by adding anhydrite as an inoculating crystal. The effects of the reaction time, concentration of the CaSO4 inoculating crystals, and temperature were investigated. With an addition of CaSO4 inoculating crystals at a concentration of 60 g/L, the Ca2+ concentration of the scheelite leaching solution decreased to a low level of approximately 0.76 g/L after 10 h at 70°C.

Studies on improvement of pharmaceutical preparations prescribed in hospitals. IV. Dibekacin sulfate viscous solution for treatment of mouth and throat wounds.

PubMed

Namiki, N; Yokoyama, H; Moriya, K; Fukuda, M; Takashima, T; Uchida, Y; Yuasa, H; Kanaya, Y

1986-11-01

For the purpose of preventing suppuration of wounds of the oral cavity and throat, we attempted to develop a viscous solution of dibekacin sulfate (DKB) as a suitable medication. Solutions of different viscosity and antibacterial potency were prepared by mixing DKB, sodium carboxymethyl cellulose (CMC-Na), and water in varying proportions. Studies were then performed to ascertain relationships between the concentration of CMC-Na pH and viscosity, and between the viscosity and diffusion of DKB. The concentration of CMC-Na giving rise to optimal clinical efficacy was determined, and the concentration of DKB necessary for clinical treatment was estimated on the basis of the ionic binding constant between DKB and CMC-Na. As a result, the optimum CMC-Na concentration was found to be 2%, while the optimum DKB concentration was estimated to be 100 micrograms/ml.

Axi-symmetric generalized thermoelastic diffusion problem with two-temperature and initial stress under fractional order heat conduction

NASA Astrophysics Data System (ADS)

Deswal, Sunita; Kalkal, Kapil Kumar; Sheoran, Sandeep Singh

2016-09-01

A mathematical model of fractional order two-temperature generalized thermoelasticity with diffusion and initial stress is proposed to analyze the transient wave phenomenon in an infinite thermoelastic half-space. The governing equations are derived in cylindrical coordinates for a two dimensional axi-symmetric problem. The analytical solution is procured by employing the Laplace and Hankel transforms for time and space variables respectively. The solutions are investigated in detail for a time dependent heat source. By using numerical inversion method of integral transforms, we obtain the solutions for displacement, stress, temperature and diffusion fields in physical domain. Computations are carried out for copper material and displayed graphically. The effect of fractional order parameter, two-temperature parameter, diffusion, initial stress and time on the different thermoelastic and diffusion fields is analyzed on the basis of analytical and numerical results. Some special cases have also been deduced from the present investigation.

Toward a Nonlinear Acoustic Analogy: Turbulence as a Source of Sound and Nonlinear Propagation

NASA Technical Reports Server (NTRS)

Miller, Steven A. E.

2015-01-01

An acoustic analogy is proposed that directly includes nonlinear propagation effects. We examine the Lighthill acoustic analogy and replace the Green's function of the wave equation with numerical solutions of the generalized Burgers' equation. This is justified mathematically by using similar arguments that are the basis of the solution of the Lighthill acoustic analogy. This approach is superior to alternatives because propagation is accounted for directly from the source to the far-field observer instead of from an arbitrary intermediate point. Validation of a numerical solver for the generalized Burgers' equation is performed by comparing solutions with the Blackstock bridging function and measurement data. Most importantly, the mathematical relationship between the Navier- Stokes equations, the acoustic analogy that describes the source, and canonical nonlinear propagation equations is shown. Example predictions are presented for nonlinear propagation of jet mixing noise at the sideline angle

Toward a Nonlinear Acoustic Analogy: Turbulence as a Source of Sound and Nonlinear Propagation

NASA Technical Reports Server (NTRS)

Miller, Steven A. E.

2015-01-01

An acoustic analogy is proposed that directly includes nonlinear propagation effects. We examine the Lighthill acoustic analogy and replace the Green's function of the wave equation with numerical solutions of the generalized Burgers' equation. This is justified mathematically by using similar arguments that are the basis of the solution of the Lighthill acoustic analogy. This approach is superior to alternatives because propagation is accounted for directly from the source to the far-field observer instead of from an arbitrary intermediate point. Validation of a numerical solver for the generalized Burgers' equation is performed by comparing solutions with the Blackstock bridging function and measurement data. Most importantly, the mathematical relationship between the Navier-Stokes equations, the acoustic analogy that describes the source, and canonical nonlinear propagation equations is shown. Example predictions are presented for nonlinear propagation of jet mixing noise at the sideline angle.

A solution to the surface intersection problem. [Boolean functions in geometric modeling

NASA Technical Reports Server (NTRS)

Timer, H. G.

1977-01-01

An application-independent geometric model within a data base framework should support the use of Boolean operators which allow the user to construct a complex model by appropriately combining a series of simple models. The use of these operators leads to the concept of implicitly and explicitly defined surfaces. With an explicitly defined model, the surface area may be computed by simply summing the surface areas of the bounding surfaces. For an implicitly defined model, the surface area computation must deal with active and inactive regions. Because the surface intersection problem involves four unknowns and its solution is a space curve, the parametric coordinates of each surface must be determined as a function of the arc length. Various subproblems involved in the general intersection problem are discussed, and the mathematical basis for their solution is presented along with a program written in FORTRAN IV for implementation on the IBM 370 TSO system.

Reinforcement learning solution for HJB equation arising in constrained optimal control problem.

PubMed

Luo, Biao; Wu, Huai-Ning; Huang, Tingwen; Liu, Derong

2015-11-01

The constrained optimal control problem depends on the solution of the complicated Hamilton-Jacobi-Bellman equation (HJBE). In this paper, a data-based off-policy reinforcement learning (RL) method is proposed, which learns the solution of the HJBE and the optimal control policy from real system data. One important feature of the off-policy RL is that its policy evaluation can be realized with data generated by other behavior policies, not necessarily the target policy, which solves the insufficient exploration problem. The convergence of the off-policy RL is proved by demonstrating its equivalence to the successive approximation approach. Its implementation procedure is based on the actor-critic neural networks structure, where the function approximation is conducted with linearly independent basis functions. Subsequently, the convergence of the implementation procedure with function approximation is also proved. Finally, its effectiveness is verified through computer simulations. Copyright © 2015 Elsevier Ltd. All rights reserved.

Molecular basis of high viscosity in concentrated antibody solutions: Strategies for high concentration drug product development.

PubMed

Tomar, Dheeraj S; Kumar, Sandeep; Singh, Satish K; Goswami, Sumit; Li, Li

2016-01-01

Effective translation of breakthrough discoveries into innovative products in the clinic requires proactive mitigation or elimination of several drug development challenges. These challenges can vary depending upon the type of drug molecule. In the case of therapeutic antibody candidates, a commonly encountered challenge is high viscosity of the concentrated antibody solutions. Concentration-dependent viscosity behaviors of mAbs and other biologic entities may depend on pairwise and higher-order intermolecular interactions, non-native aggregation, and concentration-dependent fluctuations of various antibody regions. This article reviews our current understanding of molecular origins of viscosity behaviors of antibody solutions. We discuss general strategies and guidelines to select low viscosity candidates or optimize lead candidates for lower viscosity at early drug discovery stages. Moreover, strategies for formulation optimization and excipient design are also presented for candidates already in advanced product development stages. Potential future directions for research in this field are also explored.

Comparative structural analysis of cytidine, ethenocytidine and their protonated salts III. 1H, 13C and 15N NMR studies at natural isotope abundance.

PubMed Central

Kozerski, L; Sierzputowska-Gracz, H; Krzyzosiak, W; Bratek-Wiewiórowska, M; Jaskólski, M; Wiewiórowski, M

1984-01-01

The 1H, 13C, 15N NMR spectra of cytidine /Cyd/, ethenocytidine /epsilon Cyd/ and their hydrochlorides /Cyd X HC1/ and /epsilon Cyd X HC1/ have been analysed to compare structural differences observed in solution with those existing in the crystalline state. The effects of ethenobridging and protonation of the hertero-aromatic base on the intramolecular stereochemistry, intermolecular interactions and electronic structure of the whole molecule are discussed on the basis of the NMR studies in DMSO solutions. Particular interest is devoted to the discussion of the conformation of the ribose ring, the presence of the intramolecular C-5'-0...H-6-C hydrogen bond, unambiguous assignment of the site of protonation, the mechanism of the 5C-H deuterium exchange in Cyd X HC1, and the intermolecular interactions in solution. PMID:6701098

Flow-enhanced solution printing of all-polymer solar cells

PubMed Central

Diao, Ying; Zhou, Yan; Kurosawa, Tadanori; Shaw, Leo; Wang, Cheng; Park, Steve; Guo, Yikun; Reinspach, Julia A.; Gu, Kevin; Gu, Xiaodan; Tee, Benjamin C. K.; Pang, Changhyun; Yan, Hongping; Zhao, Dahui; Toney, Michael F.; Mannsfeld, Stefan C. B.; Bao, Zhenan

2015-01-01

Morphology control of solution coated solar cell materials presents a key challenge limiting their device performance and commercial viability. Here we present a new concept for controlling phase separation during solution printing using an all-polymer bulk heterojunction solar cell as a model system. The key aspect of our method lies in the design of fluid flow using a microstructured printing blade, on the basis of the hypothesis of flow-induced polymer crystallization. Our flow design resulted in a ∼90% increase in the donor thin film crystallinity and reduced microphase separated donor and acceptor domain sizes. The improved morphology enhanced all metrics of solar cell device performance across various printing conditions, specifically leading to higher short-circuit current, fill factor, open circuit voltage and significantly reduced device-to-device variation. We expect our design concept to have broad applications beyond all-polymer solar cells because of its simplicity and versatility. PMID:26264528

The sustainability solutions agenda.

PubMed

Sarewitz, Daniel; Clapp, Richard; Crumbley, Cathy; Kriebel, David; Tickner, Joel

2012-01-01

Progress toward a more sustainable society is usually described in a "knowledge-first" framework, where science characterizes a problem in terms of its causes and mechanisms as a basis for subsequent action. Here we present a different approach-A Sustainability Solutions Agenda (SSA)-which seeks from the outset to identify the possible pathways to solutions. SSA focuses on uncovering paths to sustainability by improving current technological practice, and applying existing knowledge to identify and evaluate technological alternatives. SSA allows people and organizations to transition toward greater sustainability without sacrificing essential technological functions, and therefore does not threaten the interests that depend on those functions. Whereas knowledge-first approaches view scientific information as sufficient to convince people to take the right actions, even if those actions are perceived as against their immediate interests, SSA allows values to evolve toward greater attention to sustainability as a result of the positive experience of solving a problem.

Measurements of spectral responses for developing fiber-optic pH sensor

NASA Astrophysics Data System (ADS)

Yoo, Wook Jae; Heo, Ji Yeon; Jang, Kyoung Won; Seo, Jeong Ki; Moon, Jin Soo; Park, Jang-Yeon; Park, Byung Gi; Cho, Seunghyun; Lee, Bongsoo

2011-01-01

In this study, we have fabricated a fiber-optic pH sensor, which is composed of a light source, a pH-sensing probe, plastic optical fibers and a spectrometer, for determining the degree of infection by Helicobacter pylori in the stomach. As pH indicators, phenol red and m-cresol purple are used, and pH liquid solutions are prepared by mixing phenol red or m-cresol purple solutions and various kinds of pH buffer solutions. The light emitted by a light source is guided by plastic optical fibers to the pH liquid solution, and the optical characteristic of a reflected light is changed according to the color variations of the pH indicator in the pH-sensing probe. Therefore, we have measured the intensities and wavelength shifts of the reflected lights, which change according to the color variations of indicators at different pH values, by using a spectrometer for spectral analysis. Also, the relationships between the pH values of liquid solutions and the optical properties of the modulated lights are obtained on the basis of the changes of the colors of indicators.

Competing Intramolecular vs. Intermolecular Hydrogen Bonds in Solution

PubMed Central

Nagy, Peter I.

2014-01-01

A hydrogen bond for a local-minimum-energy structure can be identified according to the definition of the International Union of Pure and Applied Chemistry (IUPAC recommendation 2011) or by finding a special bond critical point on the density map of the structure in the framework of the atoms-in-molecules theory. Nonetheless, a given structural conformation may be simply favored by electrostatic interactions. The present review surveys the in-solution competition of the conformations with intramolecular vs. intermolecular hydrogen bonds for different types of small organic molecules. In their most stable gas-phase structure, an intramolecular hydrogen bond is possible. In a protic solution, the intramolecular hydrogen bond may disrupt in favor of two solute-solvent intermolecular hydrogen bonds. The balance of the increased internal energy and the stabilizing effect of the solute-solvent interactions regulates the new conformer composition in the liquid phase. The review additionally considers the solvent effects on the stability of simple dimeric systems as revealed from molecular dynamics simulations or on the basis of the calculated potential of mean force curves. Finally, studies of the solvent effects on the type of the intermolecular hydrogen bond (neutral or ionic) in acid-base complexes have been surveyed. PMID:25353178

Determination of the glass-transition temperature of proteins from a viscometric approach.

PubMed

Monkos, Karol

2015-03-01

All fully hydrated proteins undergo a distinct change in their dynamical properties at glass-transition temperature Tg. To determine indirectly this temperature for dry albumins, the viscosity measurements of aqueous solutions of human, equine, ovine, porcine and rabbit serum albumin have been conducted at a wide range of concentrations and at temperatures ranging from 278 K to 318 K. Viscosity-temperature dependence of the solutions is discussed on the basis of the three parameters equation resulting from Avramov's model. One of the parameter in the Avramov's equation is the glass-transition temperature. For all studied albumins, Tg of a solution monotonically increases with increasing concentration. The glass-transition temperature of a solution depends both on Tg for a dissolved dry protein Tg,p and water Tg,w. To obtain Tg,p for each studied albumin the modified Gordon-Taylor equation was applied. This equation describes the dependence of Tg of a solution on concentration, and Tg,p and a parameter depending on the strength of the protein-solvent interaction are the fitting parameters. Thus determined the glass-transition temperature for the studied dry albumins is in the range (215.4-245.5)K. Copyright © 2014 Elsevier B.V. All rights reserved.

Study of the convective fluid flows with evaporation on the basis of the exact solution in a three-dimensional infinite channel

NASA Astrophysics Data System (ADS)

Bekezhanova, V. B.; Goncharova, O. N.

2017-09-01

The solution of special type of the Boussinesq approximation of the Navier - Stokes equations is used to simulate the two-layer evaporative fluid flows. This solution is the 3D generalization of the Ostroumov - Birikh solution of the equations of free convection. Modeling of the 3D fluid flows is performed in an infinite channel of the rectangular cross section without assumption of the axis-symmetrical character of the flows. Influence of gravity and evaporation on the dynamic and thermal phenomena in the system is studied. The fluid flow patterns are determined by various thermal, mechanical and structural effects. Numerical investigations are performed for the liquid - gas system like ethanol - nitrogen and HFE-7100 - nitrogen under conditions of normal and low gravity. The solution allows one to describe a formation of the thermocapillary rolls and multi-vortex structures in the system. Alteration of topology and character of the flows takes place with change of the intensity of the applied thermal load, thermophysical properties of working media and gravity action. Flows with translational, translational-rotational or partially reverse motion can be formed in the system.

Solution-processed air-stable mesoscopic selenium solar cells

DOE PAGES

Zhu, Menghua; Hao, Feng; Ma, Lin; ...

2016-07-28

Crystalline selenium (c-Se) is a direct band gap semiconductor and has been developed for detector applications for more than 30 years. While most advances have been made using vacuum deposition processes, it remains a challenge to prepare efficient c-Se devices directly from solution. We demonstrate a simple solution process leading to uniform and high-crystallinity selenium films under ambient conditions. A combination of ethylenediamine (EDA) and hydrazine solvents was found to be effective in dissolving selenium powder and forming highly concentrated solutions. These can be used to infiltrate a mesoporous titanium dioxide layer and form a smooth and pinhole-free capping overlayer.more » Efficient light-induced charge injection from the crystalline selenium to TiO 2 was observed using transient absorption spectroscopy. A small amount of EDA addition in the hydrazine solution was found to improve the film coverage significantly, and on the basis of the finding, we are able to achieve up to 3.52% power conversion efficiency solar cells with a fill factor of 57%. Lastly, these results provide a method to control the crystalline selenium film and represent significant progress in developing low-cost selenium-based solar cells.« less

Sparse Reconstruction of Electric Fields from Radial Magnetic Data

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

Yeates, Anthony R.

2017-02-10

Accurate estimates of the horizontal electric field on the Sun’s visible surface are important not only for estimating the Poynting flux of magnetic energy into the corona but also for driving time-dependent magnetohydrodynamic models of the corona. In this paper, a method is developed for estimating the horizontal electric field from a sequence of radial-component magnetic field maps. This problem of inverting Faraday’s law has no unique solution. Unfortunately, the simplest solution (a divergence-free electric field) is not realistically localized in regions of nonzero magnetic field, as would be expected from Ohm’s law. Our new method generates instead a localizedmore » solution, using a basis pursuit algorithm to find a sparse solution for the electric field. The method is shown to perform well on test cases where the input magnetic maps are flux balanced in both Cartesian and spherical geometries. However, we show that if the input maps have a significant imbalance of flux—usually arising from data assimilation—then it is not possible to find a localized, realistic, electric field solution. This is the main obstacle to driving coronal models from time sequences of solar surface magnetic maps.« less

Analysis of 2H-Evaporator Acid Cleaning Samples

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

Hay, M.; Diprete, D.; Edwards, T.

The 2H-Evaporator acid cleaning solution samples were analyzed by SRNL to determine a composition for the scale present in the evaporator before recent acid cleaning. Composite samples were formed from the solution samples from the two acid cleaning cycles. The solution composition was converted to a weight percent scale solids basis under an assumed chemical composition. The scale composition produced from the acid cleaning solution samples indicates a concentration of 6.85 wt% uranium. An upper bound, onesided 95% confidence interval on the weight percent uranium value may be given as 6.9 wt% + 1.645 × 0.596 wt% = 7.9 wt%.more » The comparison of the composition from the current acid cleaning solutions with the composition of recent scale samples along with the thermodynamic modeling results provides reasonable assurance that the sample results provide a good representation of the overall scale composition in the evaporator prior to acid cleaning. The small amount of scale solids dissolved in the 1.5 M nitric acid during the evaporator cleaning process likely produced only a small amount of precipitation based on modeling results and the visual appearance of the samples.« less

Effects of intra-articular chlorhexidine diacetate lavage on the stifle in healthy dogs.

PubMed

Anderson, M A; Payne, J T; Kreeger, J M; Wagner-Mann, C C; Schmidt, D A; Mann, F A

1993-10-01

Eight dogs were determined to be orthopedically normal on the basis of prelavage physical examination, stifle radiography, synovial fluid analysis, and force plate analysis (peak vertical force normalized for body weight, and time on the force plate). Each dog had 1 stifle randomly assigned to be lavaged with 100 ml of a commercially available 0.05% (w/v) chlorhexidine diacetate solution, and the contralateral stifle was lavaged with lactated Ringer's solution. Difference was not detected between the chlorhexidine diacetate and lactated Ringer's solution-treated joints, with regard to results of synovial fluid analysis and clinical lameness evaluations on days 4 and 8 after lavage. Chlorhexidine diacetate caused a more intense synovitis than did lactated Ringer's solution, as determined by histologic evaluation of synovial membrane specimens after necropsy on day 8; however, a difference in the intensity of toluidine blue staining of articular cartilage was not found between treatments. Chlorhexidine diacetate, as a 0.05% (w/v) solution, cannot be recommended as a joint lavage fluid until the duration of inflammatory changes in the synovial membrane are determined or until the chemical constituents of chlorhexidine diacetate causing the synovitis can be identified and removed.

Prediction of ice content in biological model solutions when frozen under high pressure.

PubMed

Guignon, B; Aparicio, C; Otero, L; Sanz, P D

2009-01-01

High pressure is, at least, as effective as cryoprotective agents (CPAs) and are used for decreasing both homogenous nucleation and freezing temperatures. This fact gives rise to a great variety of possible cryopreservation processes under high pressure. They have not been optimized yet, since they are relatively recent and are mainly based on the pressure-temperature phase diagram of pure water. Very few phase diagrams of biological material are available under pressure. This is owing to the lack of suitable equipment and to the difficulties encountered in carrying out the measurements. Different aqueous solutions of salt and CPAs as biological models are studied in the range of 0 degrees C down to -35 degrees C, 0.1 up to 250 MPa, and 0-20% w/w total solute concentration. The phase transition curves of glycerol and of sodium chloride with either glycerol or sucrose in aqueous solutions are determined in a high hydrostatic pressure vessel. The experimental phase diagrams of binary solutions were well described by a third-degree polynomial equation. It was also shown that Robinson and Stokes' equation at high pressure succeeds in predicting the phase diagrams of both binary and ternary solutions. The solute cryoconcentration and the ice content were calculated as a function of temperature and pressure conditions during the freezing of a binary solution. This information should provide a basis upon which high-pressure cryopreservation processes may be performed and the damages derived from ice formation evaluated. (c) 2009 American Institute of Chemical Engineers Biotechnol.

Template-directed synthesis and selective adsorption of oligoadenylates in hydroxyapatite

NASA Technical Reports Server (NTRS)

Gibbs, D.; Lohrmann, R.; Orgel, L. E.

1980-01-01

Polyuridylic acid is adsorbed completely from aqueous solution by hydroxyapatite under conditions that permit template-directed synthesis of oligoadenylates in free solution. The yield of oligoadenylates is enhanced to almost the same extent by poly(U) in the presence or the absence of hydroxyapatite. Under very similar conditions small quantities of hydroxyapatite adsorb higher-molecular-weight oligoadenylates selectively from a mixture of oligomers. On the basis of these results a mechanism for prebiotic oligonucleotide formation is proposed in which selective adsorption on hydroxyapatite or some other immobilized anion-exchanging material plays a major role. Monomers are released from the surface for reactivation, while oligomers are retained in a protected environment by adsorption to the apatite surface.

Direct determination of surface albedos from satellite imagery

NASA Technical Reports Server (NTRS)

Mekler, Y.; Joseph, J. H.

1983-01-01

An empirical method to measure the spectral surface albedo of surfaces from Landsat imagery is presented and analyzed. The empiricism in the method is due only to the fact that three parameters of the solution must be determined for each spectral photograph of an image on the basis of independently known albedos at three points. The approach is otherwise based on exact solutions of the radiative transfer equation for upwelling intensity. Application of the method allows the routine construction of spectral albedo maps from satelite imagery, without requiring detailed knowledge of the atmospheric aerosol content, as long as the optical depth is less than 0.75, and of the calibration of the satellite sensor.

On the numerical treatment of selected oscillatory evolutionary problems

NASA Astrophysics Data System (ADS)

Cardone, Angelamaria; Conte, Dajana; D'Ambrosio, Raffaele; Paternoster, Beatrice

2017-07-01

We focus on evolutionary problems whose qualitative behaviour is known a-priori and exploited in order to provide efficient and accurate numerical schemes. For classical numerical methods, depending on constant coefficients, the required computational effort could be quite heavy, due to the necessary employ of very small stepsizes needed to accurately reproduce the qualitative behaviour of the solution. In these situations, it may be convenient to use special purpose formulae, i.e. non-polynomially fitted formulae on basis functions adapted to the problem (see [16, 17] and references therein). We show examples of special purpose strategies to solve two families of evolutionary problems exhibiting periodic solutions, i.e. partial differential equations and Volterra integral equations.

A Simple Model for Nonlinear Confocal Ultrasonic Beams

NASA Astrophysics Data System (ADS)

Zhang, Dong; Zhou, Lin; Si, Li-Sheng; Gong, Xiu-Fen

2007-01-01

A confocally and coaxially arranged pair of focused transmitter and receiver represents one of the best geometries for medical ultrasonic imaging and non-invasive detection. We develop a simple theoretical model for describing the nonlinear propagation of a confocal ultrasonic beam in biological tissues. On the basis of the parabolic approximation and quasi-linear approximation, the nonlinear Khokhlov-Zabolotskaya-Kuznetsov (KZK) equation is solved by using the angular spectrum approach. Gaussian superposition technique is applied to simplify the solution, and an analytical solution for the second harmonics in the confocal ultrasonic beam is presented. Measurements are performed to examine the validity of the theoretical model. This model provides a preliminary model for acoustic nonlinear microscopy.

Surface crack problems in plates

NASA Technical Reports Server (NTRS)

Joseph, P. F.; Erdogan, F.

1989-01-01

The mode I crack problem in plates under membrane loading and bending is reconsidered. The purpose is to examine certain analytical features of the problem further and to provide some new results. The formulation and the results given by the classical and the Reissner plate theories for through and part-through cracks are compared. For surface cracks the three-dimensional finite element solution is used as the basis of comparison. The solution is obtained and results are given for the crack/contact problem in a plate with a through crack under pure bending and for the crack interaction problem. Also, a procedure is developed to treat the problem of subcritical crack growth and to trace the evolution of the propagating crack.

A robust and hierarchical approach for the automatic co-registration of intensity and visible images

NASA Astrophysics Data System (ADS)

González-Aguilera, Diego; Rodríguez-Gonzálvez, Pablo; Hernández-López, David; Luis Lerma, José

2012-09-01

This paper presents a new robust approach to integrate intensity and visible images which have been acquired with a terrestrial laser scanner and a calibrated digital camera, respectively. In particular, an automatic and hierarchical method for the co-registration of both sensors is developed. The approach integrates several existing solutions to improve the performance of the co-registration between range-based and visible images: the Affine Scale-Invariant Feature Transform (A-SIFT), the epipolar geometry, the collinearity equations, the Groebner basis solution and the RANdom SAmple Consensus (RANSAC), integrating a voting scheme. The approach presented herein improves the existing co-registration approaches in automation, robustness, reliability and accuracy.

Collective phase description of oscillatory convection

NASA Astrophysics Data System (ADS)

Kawamura, Yoji; Nakao, Hiroya

2013-12-01

We formulate a theory for the collective phase description of oscillatory convection in Hele-Shaw cells. It enables us to describe the dynamics of the oscillatory convection by a single degree of freedom which we call the collective phase. The theory can be considered as a phase reduction method for limit-cycle solutions in infinite-dimensional dynamical systems, namely, stable time-periodic solutions to partial differential equations, representing the oscillatory convection. We derive the phase sensitivity function, which quantifies the phase response of the oscillatory convection to weak perturbations applied at each spatial point, and analyze the phase synchronization between two weakly coupled Hele-Shaw cells exhibiting oscillatory convection on the basis of the derived phase equations.

Design, construction and operation features of high-rise structures

NASA Astrophysics Data System (ADS)

Mylnik, Alexey; Mylnik, Vladimir; Zubeeva, Elena; Mukhamedzhanova, Olga

2018-03-01

The article considers design, construction and operation features of high-rise facilities. The analysis of various situations, that come from improper designing, construction and operation of unique facilities, is carried out. The integrated approach is suggested, when the problems of choosing acceptable constructional solutions related to the functional purpose, architectural solutions, methods of manufacturing and installation, operating conditions for unique buildings and structures are being tackled. A number of main causes for the emergency destruction of objects under construction and operation is considered. A number of measures are proposed on the basis of factor classification in order to efficiently prevent the situations, when various negative options of design loads and emergency impacts occur.

Formal Solutions for Polarized Radiative Transfer. III. Stiffness and Instability

NASA Astrophysics Data System (ADS)

Janett, Gioele; Paganini, Alberto

2018-04-01

Efficient numerical approximation of the polarized radiative transfer equation is challenging because this system of ordinary differential equations exhibits stiff behavior, which potentially results in numerical instability. This negatively impacts the accuracy of formal solvers, and small step-sizes are often necessary to retrieve physical solutions. This work presents stability analyses of formal solvers for the radiative transfer equation of polarized light, identifies instability issues, and suggests practical remedies. In particular, the assumptions and the limitations of the stability analysis of Runge–Kutta methods play a crucial role. On this basis, a suitable and pragmatic formal solver is outlined and tested. An insightful comparison to the scalar radiative transfer equation is also presented.

Calculation of the solvus temperature of metastable phases in the Al-Mg-Si alloys

NASA Astrophysics Data System (ADS)

Vasilyev, A. A.; Gruzdev, A. S.; Kuz'min, N. L.

2011-09-01

A procedure has been proposed for the self-consistent calculation of the solvus temperatures of metastable phase precipitates in Al-Mg-Si alloys and the specific energy of their interface with the aluminum matrix. The procedure is based on the results of experimental studies on the kinetics of formation of these precipitates during decomposition of supersaturated solid solutions of quenched Al-Mg-Si alloys, which were carried out by measuring the Young's modulus and electrical resistivity. On the basis of the obtained set of solvus temperatures of the β″-phase, an empirical formula has been proposed for calculating this temperature as a function of the chemical composition of the initial solid solution.

Induced-Charge Enhancement of the Diffusion Potential in Membranes with Polarizable Nanopores

NASA Astrophysics Data System (ADS)

Ryzhkov, I. I.; Lebedev, D. V.; Solodovnichenko, V. S.; Shiverskiy, A. V.; Simunin, M. M.

2017-12-01

When a charged membrane separates two salt solutions of different concentrations, a potential difference appears due to interfacial Donnan equilibrium and the diffusion junction. Here, we report a new mechanism for the generation of a membrane potential in polarizable conductive membranes via an induced surface charge. It results from an electric field generated by the diffusion of ions with different mobilities. For uncharged membranes, this effect strongly enhances the diffusion potential and makes it highly sensitive to the ion mobilities ratio, electrolyte concentration, and pore size. Theoretical predictions on the basis of the space-charge model extended to polarizable nanopores fully agree with experimental measurements in KCl and NaCl aqueous solutions.

Generation III reactors safety requirements and the design solutions

NASA Astrophysics Data System (ADS)

Felten, P.

2009-03-01

Nuclear energy's public acceptance, and hence its development, depends on its safety. As a reactor designer, we will first briefly remind the basic safety principles of nuclear reactors' design. We will then show how the industry, and in particular Areva with its EPR, made design evolution in the wake of the Three Miles Island accident in 1979. In particular, for this new generation of reactors, severe accidents are taken into account beyond the standard design basis accidents. Today, Areva's EPR meets all so-called "generation III" safety requirements and was licensed by several nuclear safety authorities in the world. Many innovative solutions are integrated in the EPR, some of which will be introduced here.

Computational method for exact frequency-dependent rays on the basis of the solution of the Helmholtz equation

NASA Astrophysics Data System (ADS)

Protasov, M.; Gadylshin, K.

2017-07-01

A numerical method is proposed for the calculation of exact frequency-dependent rays when the solution of the Helmholtz equation is known. The properties of frequency-dependent rays are analysed and compared with classical ray theory and with the method of finite-difference modelling for the first time. In this paper, we study the dependence of these rays on the frequency of signals and show the convergence of the exact rays to the classical rays with increasing frequency. A number of numerical experiments demonstrate the distinctive features of exact frequency-dependent rays, in particular, their ability to penetrate into shadow zones that are impenetrable for classical rays.

[Studies of local anaesthetics: part 205* studies of stability of heptacainium chloride and carbisocainium chloride using an accelerated non-isothermal test].

PubMed

Stankovičová, Mária; Lašáková, Andrea; Medlenová, Veronika; Bezáková, Zelmíra; Cižmárik, Jozef

2014-08-01

The paper studies the kinetics of alkaline hydrolysis and stability under non-isothermal conditions of heptacainium chloride and carbisocainium chloride in the medium of aqueous-ethanolic solution of sodium hydroxide c = 0.1 mol/l and buffer solutions of values of pH 7.0 and pH 8.0. The results of the study of the kinetics of hydrolysis by means of a non-isothermal test - rate constants and activation energy values served as the basis for exact evaluation of the stability of these potential pharmaceuticals. The objective of the paper links up with the previous studies of these substances.

Estimated Glomerular Filtration Rate Is a Poor Predictor of Concentration for a Broad Range of Uremic Toxins

PubMed Central

Schepers, Eva; Barreto, Daniela V.; Barreto, Fellype C.; Liabeuf, Sophie; Van Biesen, Wim; Verbeke, Francis; Glorieux, Griet; Choukroun, Gabriel; Massy, Ziad; Vanholder, Raymond

2011-01-01

Summary Background and objectives The degree of chronic kidney disease (CKD) is currently expressed in terms of GFR, which can be determined directly or estimated according to different formulas on the basis of serum creatinine and/or cystatin C measurements (estimated GFR [eGFR]). The purpose of this study was to investigate whether eGFR values are representative for uremic toxin concentrations in patients with different degrees of CKD. Design, setting, participants, & measurements Associations between eGFR based on serum cystatin C and different uremic solutes (mol wt range 113 to 240 D; determined by colorimetry, HPLC, or ELISA) were evaluated in 95 CKD patients not on dialysis (CKD stage 2 to 5). The same analysis was also applied for six other eGFR formulas. Results There was a substantial disparity in fits among solutes. In linear regression, explained variance of eGFR was extremely low for most solutes, with eGFR > 0.4 only for creatinine. The other eGFR formulations gave comparably disappointing results with regard to their association to uremic solutes. Relative similarity in R2 values per solute for the different eGFR values and the strong disparity in values between solutes suggest that the differences in R2 are mainly due to discrepancies in solute handling apart from GFR. Conclusions eGFR is poorly associated with concentrations of all studied uremic toxins in patients with different degrees of CKD, correlates differently with each individual solute, and can thus not be considered representative for evaluating the accumulation of solutes in the course of CKD. PMID:21617084

Shadow poles in coupled-channel problems calculated with the Berggren basis

NASA Astrophysics Data System (ADS)

Id Betan, R. M.; Kruppa, A. T.; Vertse, T.

2018-02-01

Background: In coupled-channels models the poles of the scattering S matrix are located on different Riemann sheets. Physical observables are affected mainly by poles closest to the physical region but sometimes shadow poles have considerable effect too. Purpose: The purpose of this paper is to show that in coupled-channels problems all poles of the S matrix can be located by an expansion in terms of a properly constructed complex-energy basis. Method: The Berggren basis is used for expanding the coupled-channels solutions. Results: The locations of the poles of the S matrix for the Cox potential, constructed for coupled-channels problems, were numerically calculated and compared with the exact ones. In a nuclear physics application the Jπ=3 /2+ resonant poles of 5He were calculated in a phenomenological two-channel model. The properties of both the normal and shadow resonances agree with previous findings. Conclusions: We have shown that, with an appropriately chosen Berggren basis, all poles of the S matrix including the shadow poles can be determined. We have found that the shadow pole of 5He migrates between Riemann sheets if the coupling strength is varied.

A fast solver for the Helmholtz equation based on the generalized multiscale finite-element method

NASA Astrophysics Data System (ADS)

Fu, Shubin; Gao, Kai

2017-11-01

Conventional finite-element methods for solving the acoustic-wave Helmholtz equation in highly heterogeneous media usually require finely discretized mesh to represent the medium property variations with sufficient accuracy. Computational costs for solving the Helmholtz equation can therefore be considerably expensive for complicated and large geological models. Based on the generalized multiscale finite-element theory, we develop a novel continuous Galerkin method to solve the Helmholtz equation in acoustic media with spatially variable velocity and mass density. Instead of using conventional polynomial basis functions, we use multiscale basis functions to form the approximation space on the coarse mesh. The multiscale basis functions are obtained from multiplying the eigenfunctions of a carefully designed local spectral problem with an appropriate multiscale partition of unity. These multiscale basis functions can effectively incorporate the characteristics of heterogeneous media's fine-scale variations, thus enable us to obtain accurate solution to the Helmholtz equation without directly solving the large discrete system formed on the fine mesh. Numerical results show that our new solver can significantly reduce the dimension of the discrete Helmholtz equation system, and can also obviously reduce the computational time.

Communication: Practical and rigorous reduction of the many-electron quantum mechanical Coulomb problem to O(N{sup 2/3}) storage

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

Pederson, Mark R., E-mail: mark.pederson@science.doe.gov

2015-04-14

It is tacitly accepted that, for practical basis sets consisting of N functions, solution of the two-electron Coulomb problem in quantum mechanics requires storage of O(N{sup 4}) integrals in the small N limit. For localized functions, in the large N limit, or for planewaves, due to closure, the storage can be reduced to O(N{sup 2}) integrals. Here, it is shown that the storage can be further reduced to O(N{sup 2/3}) for separable basis functions. A practical algorithm, that uses standard one-dimensional Gaussian-quadrature sums, is demonstrated. The resulting algorithm allows for the simultaneous storage, or fast reconstruction, of any two-electron Coulombmore » integral required for a many-electron calculation on processors with limited memory and disk space. For example, for calculations involving a basis of 9171 planewaves, the memory required to effectively store all Coulomb integrals decreases from 2.8 Gbytes to less than 2.4 Mbytes.« less

An extended basis inexact shift-invert Lanczos for the efficient solution of large-scale generalized eigenproblems

NASA Astrophysics Data System (ADS)

Rewieński, M.; Lamecki, A.; Mrozowski, M.

2013-09-01

This paper proposes a technique, based on the Inexact Shift-Invert Lanczos (ISIL) method with Inexact Jacobi Orthogonal Component Correction (IJOCC) refinement, and a preconditioned conjugate-gradient (PCG) linear solver with multilevel preconditioner, for finding several eigenvalues for generalized symmetric eigenproblems. Several eigenvalues are found by constructing (with the ISIL process) an extended projection basis. Presented results of numerical experiments confirm the technique can be effectively applied to challenging, large-scale problems characterized by very dense spectra, such as resonant cavities with spatial dimensions which are large with respect to wavelengths of the resonating electromagnetic fields. It is also shown that the proposed scheme based on inexact linear solves delivers superior performance, as compared to methods which rely on exact linear solves, indicating tremendous potential of the 'inexact solve' concept. Finally, the scheme which generates an extended projection basis is found to provide a cost-efficient alternative to classical deflation schemes when several eigenvalues are computed.

Communication: practical and rigorous reduction of the many-electron quantum mechanical Coulomb problem to O(N(2/3)) storage.

PubMed

Pederson, Mark R

2015-04-14

It is tacitly accepted that, for practical basis sets consisting of N functions, solution of the two-electron Coulomb problem in quantum mechanics requires storage of O(N(4)) integrals in the small N limit. For localized functions, in the large N limit, or for planewaves, due to closure, the storage can be reduced to O(N(2)) integrals. Here, it is shown that the storage can be further reduced to O(N(2/3)) for separable basis functions. A practical algorithm, that uses standard one-dimensional Gaussian-quadrature sums, is demonstrated. The resulting algorithm allows for the simultaneous storage, or fast reconstruction, of any two-electron Coulomb integral required for a many-electron calculation on processors with limited memory and disk space. For example, for calculations involving a basis of 9171 planewaves, the memory required to effectively store all Coulomb integrals decreases from 2.8 Gbytes to less than 2.4 Mbytes.

From the experience of development of composite materials with desired properties

NASA Astrophysics Data System (ADS)

Garkina, I. A.; Danilov, A. M.

2017-04-01

Using the experience in the development of composite materials with desired properties is given the algorithm of construction materials synthesis on the basis of their representation in the form of a complex system. The possibility of creation of a composite and implementation of the technical task originally are defined at a stage of cognitive modeling. On the basis of development of the cognitive map hierarchical structures of criteria of quality are defined; according to them for each allocated large-scale level the corresponding block diagrams of system are specified. On the basis of the solution of problems of one-criteria optimization with use of the found optimum values formalization of a multi-criteria task and its decision is carried out (the optimum organization and properties of system are defined). The emphasis is on methodological aspects of mathematical modeling (construction of a generalized and partial models to optimize the properties and structure of materials, including those based on the concept of systemic homeostasis).

Monte Carlo simulations of the counter ion effect on the conformational equilibrium of the N, N'-diphenyl-guanidinium ion in aqueous solution

NASA Astrophysics Data System (ADS)

Nagy, Peter I.; Durant, Graham J.

1996-01-01

Results of calculations for the equilibrium of the syn-syn, anti-syn, and anti-anti conformers of the N, N'-diphenyl-guanidinium ion in aqueous solution are sensitive to whether a counter ion is considered. Relative internal free energies were calculated upon MP2/6-31G*//HF/4-31G energies (second order Møller-Plesset energies obtained when using the 6-31G* basis set at geometries optimized at the Hartree-Fock level and using the 4-31G basis set) and relative solvation free energy terms were obtained by Monte Carlo simulations. Without considering a counter ion only a small fraction of the solute has been predicted to adopt the anti-anti conformation in the solution. When considering acetate and chloride counter ions with salt concentration of 0.11 mol/l at 310 K, mimicking physiological conditions, the counter ion close to the cation stabilizes the anti-anti form significantly. Though there are not local free energy minima for the present systems with close counter ions because of the relatively weak ion-ion interaction due to the largely delocalized total charge and atomic charge alternation in the cation, the constraint for the C(guanidinium)...C(carboxylate) separation of 4.6 Å allows an insight into the arginine...aspartate or glutamate interactions commonly found in peptides. The N-H(guanidinium)...O(carboxylate) hydrogen bonds are not stable due to thermal motion in aqueous solution. The neighboring water molecules, however, move into the space in-between the charged groups and comprise a hydrogen bonded network. Interactions with a chloride counter ion may be significant for the drug delivery process to the receptor site. Close contact between the N, N'-diphenyl guanidinium and a chloride ion is also not favored, though it may occur temporarily and then would favor the anti-anti conformer. Deviation from the relative solvation free energy obtained for the conformational change of the single cation is still some tenths of a kcal/mol with ions separated as much as 12.4 Å. While solvation energetics is affected even at such a separation, solution structure around the ions can be basically characterized without considering the effect of a remote counterpart.

Level Density in the Complex Scaling Method

NASA Astrophysics Data System (ADS)

Suzuki, R.; Myo, T.; Katō, K.

2005-06-01

It is shown that the continuum level density (CLD) at unbound energies can be calculated with the complex scaling method (CSM), in which the energy spectra of bound states, resonances and continuum states are obtained in terms of L(2) basis functions. In this method, the extended completeness relation is applied to the calculation of the Green functions, and the continuum-state part is approximately expressed in terms of discretized complex scaled continuum solutions. The obtained result is compared with the CLD calculated exactly from the scattering phase shift. The discretization in the CSM is shown to give a very good description of continuum states. We discuss how the scattering phase shifts can inversely be calculated from the discretized CLD using a basis function technique in the CSM.

Gap Symmetry of the Heavy Fermion Superconductor CeCu2Si2 at Ambient Pressure

NASA Astrophysics Data System (ADS)

Li, Yu; Liu, Min; Fu, Zhaoming; Chen, Xiangrong; Yang, Fan; Yang, Yi-feng

2018-05-01

Recent observations of two nodeless gaps in superconducting CeCu2 Si2 have raised intensive debates on its exact gap symmetry, while a satisfactory theoretical basis is still lacking. Here we propose a phenomenological approach to calculate the superconducting gap functions, taking into consideration both the realistic Fermi surface topology and the intra- and interband quantum critical scatterings. Our calculations yield a nodeless s±-wave solution in the presence of strong interband pairing interaction, in good agreement with experiments. This provides a possible basis for understanding the superconducting gap symmetry of CeCu2 Si2 at ambient pressure and indicates the potential importance of multiple Fermi surfaces and interband pairing interaction in understanding heavy fermion superconductivity.

Basis for paraxial surface-plasmon-polariton packets

NASA Astrophysics Data System (ADS)

Martinez-Herrero, Rosario; Manjavacas, Alejandro

2016-12-01

We present a theoretical framework for the study of surface-plasmon polariton (SPP) packets propagating along a lossy metal-dielectric interface within the paraxial approximation. Using a rigorous formulation based on the plane-wave spectrum formalism, we introduce a set of modes that constitute a complete basis set for the solutions of Maxwell's equations for a metal-dielectric interface in the paraxial approximation. The use of this set of modes allows us to fully analyze the evolution of the transversal structure of SPP packets beyond the single plane-wave approximation. As a paradigmatic example, we analyze the case of a Gaussian SPP mode, for which, exploiting the analogy with paraxial optical beams, we introduce a set of parameters that characterize its propagation.

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

NASA Astrophysics Data System (ADS)

Ratcliff, Laura E.; Degomme, A.; Flores-Livas, José A.; Goedecker, Stefan; Genovese, Luigi

2018-03-01

Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding or even out of reach if high quality basis sets are used. We present a highly optimized multiple graphics processing unit implementation of the exact exchange operator which allows one to perform fast hybrid functional density-functional theory (DFT) calculations with systematic basis sets without additional approximations for up to a thousand atoms. With this method hybrid DFT calculations of high quality become accessible on state-of-the-art supercomputers within a time-to-solution that is of the same order of magnitude as traditional semilocal-GGA functionals. The method is implemented in a portable open-source library.

Forced oscillations of cracked beam under the stochastic cyclic loading

NASA Astrophysics Data System (ADS)

Matsko, I.; Javors'kyj, I.; Yuzefovych, R.; Zakrzewski, Z.

2018-05-01

An analysis of forced oscillations of cracked beam using statistical methods for periodically correlated random processes is presented. The oscillation realizations are obtained on the basis of numerical solutions of differential equations of the second order, for the case when applied force is described by a sum of harmonic and stationary random process. It is established that due to crack appearance forced oscillations acquire properties of second-order periodical non-stationarity. It is shown that in a super-resonance regime covariance and spectral characteristics, which describe non-stationary structure of forced oscillations, are more sensitive to crack growth than the characteristics of the oscillation's deterministic part. Using diagnostic indicators formed on their basis allows the detection of small cracks.

Engineering education as a complex system

NASA Astrophysics Data System (ADS)

Gattie, David K.; Kellam, Nadia N.; Schramski, John R.; Walther, Joachim

2011-12-01

This paper presents a theoretical basis for cultivating engineering education as a complex system that will prepare students to think critically and make decisions with regard to poorly understood, ill-structured issues. Integral to this theoretical basis is a solution space construct developed and presented as a benchmark for evaluating problem-solving orientations that emerge within students' thinking as they progress through an engineering curriculum. It is proposed that the traditional engineering education model, while analytically rigorous, is characterised by properties that, although necessary, are insufficient for preparing students to address complex issues of the twenty-first century. A Synthesis and Design Studio model for engineering education is proposed, which maintains the necessary rigor of analysis within a uniquely complex yet sufficiently structured learning environment.

Acid-Activatable Michael-Type Fluorescent Probes for Thiols and for Labeling Lysosomes in Live Cells.

PubMed

Dai, Chun-Guang; Du, Xiao-Jiao; Song, Qin-Hua

2015-12-18

A Michael addition is usually taken as a base-catalyzed reaction. Most fluorescent probes have been designed to detect thiols in slightly alkaline solutions (pH 7-9). The sensing reactions of almost all Michael-type fluorescent probes for thiols are faster in a high pH solution than in a low pH solution. In this work, we synthesized a series of 7-substituted 2-(quinolin-2-ylmethylene)malonic acids (QMAs, substituents: NEt2, OH, H, Cl, or NO2) and their ethyl esters (QMEs) as Michael-type fluorescent probes for thiols. The sensing reactions of QMAs and QMEs occur in distinct pH ranges, pH < 7 for QMAs and pH > 7 for QMEs. On the basis of experimental and theoretic studies, we have clarified the distinct pH effects on the sensing reactivity between QMAs and QMEs and demonstrated that two QMAs (NEt2, OH) are highly sensitive and selective fluorescent probes for thiols in acidic solutions (pH < 7) and promising dyes that can label lysosomes in live cells.

Determination of the Shear Stress Distribution in a Laminate from the Applied Shear Resultant--A Simplified Shear Solution

NASA Technical Reports Server (NTRS)

Bednarcyk, Brett A.; Aboudi, Jacob; Yarrington, Phillip W.

2007-01-01

The simplified shear solution method is presented for approximating the through-thickness shear stress distribution within a composite laminate based on laminated beam theory. The method does not consider the solution of a particular boundary value problem, rather it requires only knowledge of the global shear loading, geometry, and material properties of the laminate or panel. It is thus analogous to lamination theory in that ply level stresses can be efficiently determined from global load resultants (as determined, for instance, by finite element analysis) at a given location in a structure and used to evaluate the margin of safety on a ply by ply basis. The simplified shear solution stress distribution is zero at free surfaces, continuous at ply boundaries, and integrates to the applied shear load. Comparisons to existing theories are made for a variety of laminates, and design examples are provided illustrating the use of the method for determining through-thickness shear stress margins in several types of composite panels and in the context of a finite element structural analysis.

A viscometric approach of pH effect on hydrodynamic properties of human serum albumin in the normal form.

PubMed

Monkos, Karol

2013-03-01

The paper presents the results of viscosity determinations on aqueous solutions of human serum albumin (HSA) at isoelectric point over a wide range of concentrations and at temperatures ranging from 5°C to 45°C. On the basis of a modified Arrhenius equation and Mooney's formula some hydrodynamic parameters were obtained. They are compared with those previously obtained for HSA in solutions at neutral pH. The activation energy and entropy of viscous flow and the intrinsic viscosity reach a maximum value, and the effective specific volume, the self-crowding factor and the Huggins coefficient a minimum value in solutions at isoelectric point. Using the dimensionless parameter [η]c, the existence of three ranges of concentrations: diluted, semi-diluted and concentrated, was shown. By applying Lefebvre's relation for the relative viscosity in the semi-dilute regime, the Mark-Houvink-Kuhn-Sakurada (MHKS) exponent was established. The analysis of the results obtained from the three ranges of concentrations showed that both conformation and stiffness of HSA molecules in solutions at isoelectric point and at neutral pH are the same.

Decomposition mechanism of chromite in sulfuric acid-dichromic acid solution

NASA Astrophysics Data System (ADS)

Zhao, Qing; Liu, Cheng-jun; Li, Bao-kuan; Jiang, Mao-fa

2017-12-01

The sulfuric acid leaching process is regarded as a promising, cleaner method to prepare trivalent chromium products from chromite; however, the decomposition mechanism of the ore is poorly understood. In this work, binary spinels of Mg-Al, Mg-Fe, and Mg-Cr in the powdered and lump states were synthesized and used as raw materials to investigate the decomposition mechanism of chromite in sulfuric acid-dichromic acid solution. The leaching yields of metallic elements and the changes in morphology of the spinel were studied. The experimental results showed that the three spinels were stable in sulfuric acid solution and that dichromic acid had little influence on the decomposition behavior of the Mg-Al spinel and Mg-Fe spinel because Mg2+, Al3+, and Fe3+ in spinels cannot be oxidized by Cr6+. However, in the case of the Mg-Cr spinel, dichromic acid substantially promoted the decomposition efficiency and functioned as a catalyst. The decomposition mechanism of chromite in sulfuric acid-dichromic acid solution was illustrated on the basis of the findings of this study.

Mechanochemical synthesis and physico-chemical investigations of new materials for gas sensors

NASA Astrophysics Data System (ADS)

Shubenkova, E. G.

2018-01-01

Solid solutions of the InSb-ZnTe semiconductor system containing up to 20 mol.% of ZnTe were synthesized for the first time. The role of mechanochemical treatment in the process of obtaining solid solutions of this system is shown. Solid solutions in the InSb-ZnTe system have been identified by Raman spectroscopy, and the optical properties of its components have been studied. On the basis of an analysis of the anti-stokes spectral radiation distribution the solid solutions formation was identified both on the dependence of the spectral distribution maximum’s shift on the composition of the InSb1-x-ZnTex system, and by estimating the radiation intensity of the initial binary semiconductors at frequencies corresponding to the LO- and TO- vibrations of the binary compounds crystal lattice. The values of the band gap for InSb, (InSb)0.95(ZnTe)0.05 and (InSb)0.9(ZnTe)0.1 were calculated, their values were 0.22 eV, 0.30 eV and 0.38 eV, respectively.

Sustainable fisheries management: Pacific salmon

USGS Publications Warehouse

Knudsen, E. Eric; Steward, Cleveland R.; MacDonald, Donald; Williams, Jack E.; Reiser, Dudley W.

1999-01-01

What has happened to the salmon resource in the Pacific Northwest? Who is responsible and what can be done to reverse the decline in salmon populations? The responsibly falls on everyone involved - fishermen, resource managers and concerned citizens alike - to take the steps necessary to ensure that salmon populations make a full recovery.This collection of papers examines the state of the salmon fisheries in the Pacific Northwest. They cover existing methods and supply model approaches for alternative solutions. The editors stress the importance of input from and cooperation with all parties involved to create a viable solution. Grass roots education and participation is the key to public support - and ultimately the success - of whatever management solutions are developed.A unique and valuable scientific publication, Sustainable Fisheries Management: Pacific Salmon clearly articulates the current state of the Pacific salmon resource, describes the key features of its management, and provides important guidance on how we can make the transition towards sustainable fisheries. The solutions presented in this book provide the basis of a strategy for sustainable fisheries, requiring society and governmental agencies to establish a shared vision, common policies, and a process for collaborative management.

A finite difference solution for the propagation of sound in near sonic flows

NASA Technical Reports Server (NTRS)

Hariharan, S. I.; Lester, H. C.

1983-01-01

An explicit time/space finite difference procedure is used to model the propagation of sound in a quasi one-dimensional duct containing high Mach number subsonic flow. Nonlinear acoustic equations are derived by perturbing the time-dependent Euler equations about a steady, compressible mean flow. The governing difference relations are based on a fourth-order, two-step (predictor-corrector) MacCormack scheme. The solution algorithm functions by switching on a time harmonic source and allowing the difference equations to iterate to a steady state. The principal effect of the non-linearities was to shift acoustical energy to higher harmonics. With increased source strengths, wave steepening was observed. This phenomenon suggests that the acoustical response may approach a shock behavior at at higher sound pressure level as the throat Mach number aproaches unity. On a peak level basis, good agreement between the nonlinear finite difference and linear finite element solutions was observed, even through a peak sound pressure level of about 150 dB occurred in the throat region. Nonlinear steady state waveform solutions are shown to be in excellent agreement with a nonlinear asymptotic theory.

Selective and Sensitive Detection of Heavy Metal Ions in 100% Aqueous Solution and Cells with a Fluorescence Chemosensor Based on Peptide Using Aggregation-Induced Emission.

PubMed

Neupane, Lok Nath; Oh, Eun-Taex; Park, Heon Joo; Lee, Keun-Hyeung

2016-03-15

A fluorescent peptidyl chemosensor for the detection of heavy metal ions in aqueous solution as well as in cells was synthesized on the basis of the peptide receptor for the metal ions using an aggregation-induced emission fluorophore. The peptidyl chemosensor (1) bearing tetraphenylethylene fluorophore showed an exclusively selective turn-on response to Hg(2+) among 16 metal ions in aqueous buffered solution containing NaCl. The peptidyl chemosensor complexed Hg(2+) ions and then aggregated in aqueous buffered solution, resulting in the significant enhancement (OFF-On) of emissions at around 470 nm. The fluorescent sensor showed a highly sensitive response to Hg(2+), and about 1.0 equiv of Hg(2+) was enough for the saturation of the emission intensity change. The detection limit (5.3 nM, R(2) = 0.99) of 1 for Hg(2+) ions was lower than the maximum allowable level of Hg(2+) in drinking water by EPA. Moreover, the peptidyl chemosensor penetrated live cells and detected intracellular Hg(2+) ions by the turn-on response.

Au-nanoparticle-embedded cross-linked gelatin films synthesized on aqueous solution in contact with dielectric barrier discharge

NASA Astrophysics Data System (ADS)

Shirafuji, Tatsuru; Nakamura, Yusuke; Azuma, Shiori; Sotoda, Naoya; Isshiki, Toshiyuki

2018-01-01

A wine-red free-standing thin film has been formed by irradiating dielectric barrier discharge plasma on an aqueous solution containing HAuCl4 and gelatin. The film has a fibrous structure with an inhomogeneous thickness profile and is composed of cross-linked gelatin, as confirmed by optical microscopy and infrared absorption spectroscopy. The film has embedded Au nanoparticles (GNPs), as confirmed by transmission electron microscopy. In the region with a relatively small film thickness, the number density of GNPs is relatively low, and the sizes of GNPs range from 5.3 to 34.3 nm. In the region with a relatively large film thickness, on the other hand, GNPs are highly accumulated, and the sizes of GNPs range from 10.0 to 26.7 nm. The aqueous solution remains transparent even after the film growth process, which indicates that the plasma-induced processes involving GNP formation and film growth are confined near the surface of the aqueous solution. A possible film growth mechanism is discussed on the basis of the experimental results of this study.

Conformational equilibria of alkanes in aqueous solution: relationship to water structure near hydrophobic solutes.

PubMed Central

Ashbaugh, H S; Garde, S; Hummer, G; Kaler, E W; Paulaitis, M E

1999-01-01

Conformational free energies of butane, pentane, and hexane in water are calculated from molecular simulations with explicit waters and from a simple molecular theory in which the local hydration structure is estimated based on a proximity approximation. This proximity approximation uses only the two nearest carbon atoms on the alkane to predict the local water density at a given point in space. Conformational free energies of hydration are subsequently calculated using a free energy perturbation method. Quantitative agreement is found between the free energies obtained from simulations and theory. Moreover, free energy calculations using this proximity approximation are approximately four orders of magnitude faster than those based on explicit water simulations. Our results demonstrate the accuracy and utility of the proximity approximation for predicting water structure as the basis for a quantitative description of n-alkane conformational equilibria in water. In addition, the proximity approximation provides a molecular foundation for extending predictions of water structure and hydration thermodynamic properties of simple hydrophobic solutes to larger clusters or assemblies of hydrophobic solutes. PMID:10423414

Holomorphic Hartree-Fock Theory: The Nature of Two-Electron Problems.

PubMed

Burton, Hugh G A; Gross, Mark; Thom, Alex J W

2018-02-13

We explore the existence and behavior of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions with n basis functions is rigorously identified as 1 / 2 (3 n - 1), proving that states must exist for all molecular geometries. A detailed study on the h-RHF states of HZ (STO-3G) then demonstrates both the conservation of holomorphic solutions as geometry or atomic charges are varied and the emergence of complex h-RHF solutions at coalescence points. Using catastrophe theory, the nature of these coalescence points is described, highlighting the influence of molecular symmetry. The h-RHF states of HHeH 2+ and HHeH (STO-3G) are then compared, illustrating the isomorphism between systems with two electrons and two electron holes. Finally, we explore the h-RHF states of ethene (STO-3G) by considering the π electrons as a two-electron problem and employ NOCI to identify a crossing of the lowest energy singlet and triplet states at the perpendicular geometry.

Peptide adsorption on the hydrophobic surface: A free energy perspective

NASA Astrophysics Data System (ADS)

Sheng, Yuebiao; Wang, Wei; Chen, P.

2011-05-01

Protein adsorption is a very attractive topic which relates to many novel applications in biomaterials, biotechnology and nanotechnology. Ionic complementary peptides are a group of novel nano-biomaterials with many biomedical applications. In this work, molecular dynamics simulations of the ionic-complementary peptide EAK16-II on a hydrophobic graphite surface were performed under neutral, acidic and basic solution conditions. Adsorption free energy contour maps were obtained by analyzing the dynamical trajectories. Hydrophobic interactions were found to govern the adsorption of the first peptide molecule, and both hydrophobic and electrostatic interactions contributed to the adsorption of the second peptide molecule. Especially under acidic and basic solution conditions, interplay existed among chain-chain hydrophobic, chain-surface hydrophobic and chain-chain electrostatic interactions during the adsorption of the second peptide molecule. Non-charged residues were found to lie on the graphite surface, while charged residue side-chains oriented towards the solution after the peptide deposited on the surface. These results provide a basis for understanding peptide adsorption on the hydrophobic surface under different solution conditions, which is useful for novel applications such as bioactive implant devices and drug delivery material design.

Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets

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

Hsu, Po Jen; Lai, S. K., E-mail: sklai@coll.phy.ncu.edu.tw; Rapallo, Arnaldo

Improved basis sets for the study of polymer dynamics by means of the diffusion theory, and tests on a melt of cis-1,4-polyisoprene decamers, and a toluene solution of a 71-mer syndiotactic trans-1,2-polypentadiene were presented recently [R. Gaspari and A. Rapallo, J. Chem. Phys. 128, 244109 (2008)]. The proposed hybrid basis approach (HBA) combined two techniques, the long time sorting procedure and the maximum correlation approximation. The HBA takes advantage of the strength of these two techniques, and its basis sets proved to be very effective and computationally convenient in describing both local and global dynamics in cases of flexible syntheticmore » polymers where the repeating unit is a unique type of monomer. The question then arises if the same efficacy continues when the HBA is applied to polymers of different monomers, variable local stiffness along the chain and with longer persistence length, which have different local and global dynamical properties against the above-mentioned systems. Important examples of this kind of molecular chains are the proteins, so that a fragment of the protein transthyretin is chosen as the system of the present study. This peptide corresponds to a sequence that is structured in β-sheets of the protein and is located on the surface of the channel with thyroxin. The protein transthyretin forms amyloid fibrils in vivo, whereas the peptide fragment has been shown [C. P. Jaroniec, C. E. MacPhee, N. S. Astrof, C. M. Dobson, and R. G. Griffin, Proc. Natl. Acad. Sci. U.S.A. 99, 16748 (2002)] to form amyloid fibrils in vitro in extended β-sheet conformations. For these reasons the latter is given considerable attention in the literature and studied also as an isolated fragment in water solution where both experimental and theoretical efforts have indicated the propensity of the system to form β turns or α helices, but is otherwise predominantly unstructured. Differing from previous computational studies that employed implicit solvent, we performed in this work the classical molecular dynamics simulation on a realistic model solution with the peptide embedded in an explicit water environment, and calculated its dynamic properties both as an outcome of the simulations, and by the diffusion theory in reduced statistical-mechanical approach within HBA on the premise that the mode-coupling approach to the diffusion theory can give both the long-range and local dynamics starting from equilibrium averages which were obtained from detailed atomistic simulations.« less

Efficient modeling of photonic crystals with local Hermite polynomials

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

Boucher, C. R.; Li, Zehao; Albrecht, J. D.

2014-04-21

Developing compact algorithms for accurate electrodynamic calculations with minimal computational cost is an active area of research given the increasing complexity in the design of electromagnetic composite structures such as photonic crystals, metamaterials, optical interconnects, and on-chip routing. We show that electric and magnetic (EM) fields can be calculated using scalar Hermite interpolation polynomials as the numerical basis functions without having to invoke edge-based vector finite elements to suppress spurious solutions or to satisfy boundary conditions. This approach offers several fundamental advantages as evidenced through band structure solutions for periodic systems and through waveguide analysis. Compared with reciprocal space (planemore » wave expansion) methods for periodic systems, advantages are shown in computational costs, the ability to capture spatial complexity in the dielectric distributions, the demonstration of numerical convergence with scaling, and variational eigenfunctions free of numerical artifacts that arise from mixed-order real space basis sets or the inherent aberrations from transforming reciprocal space solutions of finite expansions. The photonic band structure of a simple crystal is used as a benchmark comparison and the ability to capture the effects of spatially complex dielectric distributions is treated using a complex pattern with highly irregular features that would stress spatial transform limits. This general method is applicable to a broad class of physical systems, e.g., to semiconducting lasers which require simultaneous modeling of transitions in quantum wells or dots together with EM cavity calculations, to modeling plasmonic structures in the presence of EM field emissions, and to on-chip propagation within monolithic integrated circuits.« less

Anticancer Activity Expressed by a Library of 2,9-Diazaperopyrenium Dications

PubMed Central

2016-01-01

Polyaromatic compounds are well-known to intercalate DNA. Numerous anticancer chemotherapeutics have been developed upon the basis of this recognition motif. The compounds have been designed such that they interfere with the role of the topoisomerases, which control the topology of DNA during the cell-division cycle. Although many promising chemotherapeutics have been developed upon the basis of polyaromatic DNA intercalating systems, these candidates did not proceed past clinical trials on account of their dose-limiting toxicity. Herein, we discuss an alternative, water-soluble class of polyaromatic compounds, the 2,9-diazaperopyrenium dications, and report in vitro cell studies for a library of these dications. These investigations reveal that a number of 2,9-diazaperopyrenium dications show similar activities as doxorubicin toward a variety of cancer cell lines. Additionally, we report the solid-state structures of these dications, and we relate their tendency to aggregate in solution to their toxicity profiles. The addition of bulky substituents to these polyaromatic dications decreases their tendency to aggregate in solution. The derivative substituted with 2,6-diisopropylphenyl groups proved to be the most cytotoxic against the majority of the cell lines tested. In the solid state, the 2,6-diisopropylphenyl-functionalized derivative does not undergo π···π stacking, while in aqueous solution, dynamic light scattering reveals that this derivative forms very small (50–100 nm) aggregates, in contrast with the larger ones formed by dications with less bulky substituents. Alteration of the aromaticitiy in the terminal heterocycles of selected dications reveals a drastic change in the toxicity of these polyaromatic species toward specific cell lines. PMID:25555133