Accelerating and focusing protein-protein docking correlations using multi-dimensional rotational FFT generating functions.

PubMed

Ritchie, David W; Kozakov, Dima; Vajda, Sandor

2008-09-01

Predicting how proteins interact at the molecular level is a computationally intensive task. Many protein docking algorithms begin by using fast Fourier transform (FFT) correlation techniques to find putative rigid body docking orientations. Most such approaches use 3D Cartesian grids and are therefore limited to computing three dimensional (3D) translational correlations. However, translational FFTs can speed up the calculation in only three of the six rigid body degrees of freedom, and they cannot easily incorporate prior knowledge about a complex to focus and hence further accelerate the calculation. Furthemore, several groups have developed multi-term interaction potentials and others use multi-copy approaches to simulate protein flexibility, which both add to the computational cost of FFT-based docking algorithms. Hence there is a need to develop more powerful and more versatile FFT docking techniques. This article presents a closed-form 6D spherical polar Fourier correlation expression from which arbitrary multi-dimensional multi-property multi-resolution FFT correlations may be generated. The approach is demonstrated by calculating 1D, 3D and 5D rotational correlations of 3D shape and electrostatic expansions up to polynomial order L=30 on a 2 GB personal computer. As expected, 3D correlations are found to be considerably faster than 1D correlations but, surprisingly, 5D correlations are often slower than 3D correlations. Nonetheless, we show that 5D correlations will be advantageous when calculating multi-term knowledge-based interaction potentials. When docking the 84 complexes of the Protein Docking Benchmark, blind 3D shape plus electrostatic correlations take around 30 minutes on a contemporary personal computer and find acceptable solutions within the top 20 in 16 cases. Applying a simple angular constraint to focus the calculation around the receptor binding site produces acceptable solutions within the top 20 in 28 cases. Further constraining the search to the ligand binding site gives up to 48 solutions within the top 20, with calculation times of just a few minutes per complex. Hence the approach described provides a practical and fast tool for rigid body protein-protein docking, especially when prior knowledge about one or both binding sites is available.

Structure of dimethylphenyl betaine hydrochloride studied by X-ray diffraction, DFT calculation, NMR and FTIR spectra

NASA Astrophysics Data System (ADS)

Szafran, M.; Katrusiak, A.; Dega-Szafran, Z.; Kowalczyk, I.

2013-01-01

The structure of dimethylphenyl betaine hydrochloride (1) has been studied by X-ray diffraction, DFT calculations, NMR and FTIR spectra. The crystals are monoclinic, space group P21/c. In the crystal, the Cl- anion is connected with protonated betaine through the O-H⋯Cl- hydrogen bond of 2.943(2) Å. The structures in the gas phase (2) and water solution (3) have been optimized by the B3LYP/6-311++G(d,p) approach and the geometrical results have been compared with the X-ray data of 1. The FTIR spectrum of the solid compound is consistent with the X-ray results. The probable assignments of the anharmonic experimental vibrational frequencies of the investigated chloride (1) based on the calculated harmonic frequencies in water solution (3) are proposed. The correlations between the experimental 1H and 13C NMR chemical shifts (δexp) of 1 in D2O and the magnetic isotropic shielding constants (σcalc) calculated by the GIAO/B3LYP/6-311G++(d,p) approach, using the screening solvation model (COSMO), δexp = a + b σcalc, for optimized molecule 3 in water solution are linear and correctly reproduce the experimental chemical shifts.

Effects of Unsaturated Zones on Baseflow Recession: Analytical Solution and Application

NASA Astrophysics Data System (ADS)

Zhan, H.; Liang, X.; Zhang, Y. K.

2017-12-01

Unsaturated flow is an important process in baseflow recessions and its effect is rarely investigated. A mathematical model for a coupled unsaturated-saturated flow in a horizontally unconfined aquifer with time-dependent infiltrations is presented. Semi-analytical solutions for hydraulic heads and discharges are derived using Laplace transform and Cosine transform. The solutions are compared with solutions of the linearized Boussinesq equation (LB solution) and the linearized Laplace equation (LL solution), respectively. The result indicates that a larger dimensionless constitutive exponent κD of the unsaturated zone leads to a smaller discharge during the infiltration period and a larger discharge after the infiltration. The lateral discharge of the unsaturated zone is significant when κD≤1, and becomes negligible when κD≥100. For late times, the power index b of the recession curve-dQ/dt aQb, is 1 and independent of κD, where Q is the baseflow and a is a constant lumped aquifer parameter. For early times, b is approximately equal to 3 but it approaches infinity when t→1. The present solution is applied to synthetic and field cases. The present solution matched the synthetic data better than both the LL and LB solutions, with a minimum relative error of 16% for estimate of hydraulic conductivity. The present solution was applied to the observed streamflow discharge in Iowa, and the estimated values of the aquifer parameters were reasonable.

A nodal discontinuous Galerkin approach to 3-D viscoelastic wave propagation in complex geological media

NASA Astrophysics Data System (ADS)

Lambrecht, L.; Lamert, A.; Friederich, W.; Möller, T.; Boxberg, M. S.

2018-03-01

A nodal discontinuous Galerkin (NDG) approach is developed and implemented for the computation of viscoelastic wavefields in complex geological media. The NDG approach combines unstructured tetrahedral meshes with an element-wise, high-order spatial interpolation of the wavefield based on Lagrange polynomials. Numerical fluxes are computed from an exact solution of the heterogeneous Riemann problem. Our implementation offers capabilities for modelling viscoelastic wave propagation in 1-D, 2-D and 3-D settings of very different spatial scale with little logistical overhead. It allows the import of external tetrahedral meshes provided by independent meshing software and can be run in a parallel computing environment. Computation of adjoint wavefields and an interface for the computation of waveform sensitivity kernels are offered. The method is validated in 2-D and 3-D by comparison to analytical solutions and results from a spectral element method. The capabilities of the NDG method are demonstrated through a 3-D example case taken from tunnel seismics which considers high-frequency elastic wave propagation around a curved underground tunnel cutting through inclined and faulted sedimentary strata. The NDG method was coded into the open-source software package NEXD and is available from GitHub.

3D ordered porous MoxC (x = 1 or 2) for advanced hydrogen evolution and Li storage.

PubMed

Yu, Hong; Fan, Haosen; Wang, Jiong; Zheng, Yun; Dai, Zhengfei; Lu, Yizhong; Kong, Junhua; Wang, Xin; Kim, Young Jin; Yan, Qingyu; Lee, Jong-Min

2017-06-01

3D ordered porous structures of Mo x C are prepared with different Mo to C ratios and tested for two possible promising applications: hydrogen evolution reaction (HER) through water splitting and lithium ion batteries (LIBs). Mo 2 C and MoC with 3D periodic ordered structures are prepared with a similar process but different precursors. The 3D ordered porous MoC exhibits excellent cycling stability and rate performance as an anode material for LIBs. A discharge capacity of 450.9 mA h g -1 is maintained up to 3000 cycles at 10.0 A g -1 . The Mo 2 C with a similar ordered porous structure shows impressive electrocatalytic activity for the HER in neutral, alkaline and acidic pH solutions. In particular, Mo 2 C shows an onset potential of only 33 mV versus a reversible hydrogen electrode (RHE) and a Tafel slope of 42.5 mV dec -1 in a neutral aqueous solution (1.0 M phosphate buffer solution), which is approaching that of the commercial Pt/C catalyst.

High-Resolution Genuinely Multidimensional Solution of Conservation Laws by the Space-Time Conservation Element and Solution Element Method

NASA Technical Reports Server (NTRS)

Himansu, Ananda; Chang, Sin-Chung; Yu, Sheng-Tao; Wang, Xiao-Yen; Loh, Ching-Yuen; Jorgenson, Philip C. E.

1999-01-01

In this overview paper, we review the basic principles of the method of space-time conservation element and solution element for solving the conservation laws in one and two spatial dimensions. The present method is developed on the basis of local and global flux conservation in a space-time domain, in which space and time are treated in a unified manner. In contrast to the modern upwind schemes, the approach here does not use the Riemann solver and the reconstruction procedure as the building blocks. The drawbacks of the upwind approach, such as the difficulty of rationally extending the 1D scalar approach to systems of equations and particularly to multiple dimensions is here contrasted with the uniformity and ease of generalization of the Conservation Element and Solution Element (CE/SE) 1D scalar schemes to systems of equations and to multiple spatial dimensions. The assured compatibility with the simplest type of unstructured meshes, and the uniquely simple nonreflecting boundary conditions of the present method are also discussed. The present approach has yielded high-resolution shocks, rarefaction waves, acoustic waves, vortices, ZND detonation waves, and shock/acoustic waves/vortices interactions. Moreover, since no directional splitting is employed, numerical resolution of two-dimensional calculations is comparable to that of the one-dimensional calculations. Some sample applications displaying the strengths and broad applicability of the CE/SE method are reviewed.

Parallel goal-oriented adaptive finite element modeling for 3D electromagnetic exploration

NASA Astrophysics Data System (ADS)

Zhang, Y.; Key, K.; Ovall, J.; Holst, M.

2014-12-01

We present a parallel goal-oriented adaptive finite element method for accurate and efficient electromagnetic (EM) modeling of complex 3D structures. An unstructured tetrahedral mesh allows this approach to accommodate arbitrarily complex 3D conductivity variations and a priori known boundaries. The total electric field is approximated by the lowest order linear curl-conforming shape functions and the discretized finite element equations are solved by a sparse LU factorization. Accuracy of the finite element solution is achieved through adaptive mesh refinement that is performed iteratively until the solution converges to the desired accuracy tolerance. Refinement is guided by a goal-oriented error estimator that uses a dual-weighted residual method to optimize the mesh for accurate EM responses at the locations of the EM receivers. As a result, the mesh refinement is highly efficient since it only targets the elements where the inaccuracy of the solution corrupts the response at the possibly distant locations of the EM receivers. We compare the accuracy and efficiency of two approaches for estimating the primary residual error required at the core of this method: one uses local element and inter-element residuals and the other relies on solving a global residual system using a hierarchical basis. For computational efficiency our method follows the Bank-Holst algorithm for parallelization, where solutions are computed in subdomains of the original model. To resolve the load-balancing problem, this approach applies a spectral bisection method to divide the entire model into subdomains that have approximately equal error and the same number of receivers. The finite element solutions are then computed in parallel with each subdomain carrying out goal-oriented adaptive mesh refinement independently. We validate the newly developed algorithm by comparison with controlled-source EM solutions for 1D layered models and with 2D results from our earlier 2D goal oriented adaptive refinement code named MARE2DEM. We demonstrate the performance and parallel scaling of this algorithm on a medium-scale computing cluster with a marine controlled-source EM example that includes a 3D array of receivers located over a 3D model that includes significant seafloor bathymetry variations and a heterogeneous subsurface.

An exact solution for axial flow in cylindrically symmetric, steady-state detonation in polytropic explosive with an arbitrary rate of decomposition

NASA Astrophysics Data System (ADS)

Cowperthwaite, M.

1994-03-01

Methods of differential geometry and Bernoulli's equation, written as B=0, are used to develop a new approach for constructing an exact solution for axial flow in a classical, two-dimensional, ZND detonation wave in a polytropic explosive with an arbitrary rate of decomposition. This geometric approach is fundamentally different from the traditional approaches to this axial flow problem formulated by Wood and Kirkwood (WK) and Fickett and Davis (FD), and gives equations for the axial particle velocity (u), the sound speed (c), the pressure (p), and the density (ρ), that are expressed in terms of the detonation velocity (D), the extent of decomposition (λ), the polytropic index (K), and two nonideal parameters ɛ3 and ɛ1, and reduce to the equations for steady-state, one-dimensional detonation as ɛ3 and ɛ1 approach zero. In contrast to the FD approach, the equations for u and c are obtained from first integrals of a tangent vector à on (u,c,λ) space, and the invariant condition, ÃB=aB=0, bypasses the FD eigenvalue problem by defining ɛ3 in terms of the detonation velocity deficit D/D∞ and K. In contrast to the WK approach, the equations for p and ρ are obtained from equations expressing the conservation of axial momentum and energy. Because the equations for these flow variables are derived without using the conservation of mass, the axial radial particle velocity gradient (war) associated with the flow can be obtained from the continuity equation without making approximations. The relationship between ɛ1 and ɛ3 that closes the solution is obtained from equations expressing constraints imposed on the axial flow at the shock front by the axial and radial momentum equations, the curved shock and the decomposition rate law, and a particular solution is constructed from the ɛ1-ɛ3 relationship determined by a prescribed rate law and value of K. Properties of particular solutions are presented to provide a better understanding of two-dimensional detonation, and a new axial condition for detonation failure is used to show that detonation failure can occur before the curve relating D/D∞ to the axial radius of curvature of the shock (Sa) becomes infinite.

A 2D flood inundation model based on cellular automata approach

NASA Astrophysics Data System (ADS)

Dottori, Francesco; Todini, Ezio

2010-05-01

In the past years, the cellular automata approach has been successfully applied in two-dimensional modelling of flood events. When used in experimental applications, models based on such approach have provided good results, comparable to those obtained with more complex 2D models; moreover, CA models have proven significantly faster and easier to apply than most of existing models, and these features make them a valuable tool for flood analysis especially when dealing with large areas. However, to date the real degree of accuracy of such models has not been demonstrated, since they have been mainly used in experimental applications, while very few comparisons with theoretical solutions have been made. Also, the use of an explicit scheme of solution, which is inherent in cellular automata models, forces them to work only with small time steps, thus reducing model computation speed. The present work describes a cellular automata model based on the continuity and diffusive wave equations. Several model versions based on different solution schemes have been realized and tested in a number of numerical cases, both 1D and 2D, comparing the results with theoretical and numerical solutions. In all cases, the model performed well compared to the reference solutions, and proved to be both stable and accurate. Finally, the version providing the best results in terms of stability was tested in a real flood event and compared with different hydraulic models. Again, the cellular automata model provided very good results, both in term of computational speed and reproduction of the simulated event.

Structural characterization of chemical warfare agent degradation products in decontamination solutions with proton band-selective (1)H-(31)P NMR spectroscopy.

PubMed

Koskela, Harri; Hakala, Ullastiina; Vanninen, Paula

2010-06-15

Decontamination solutions, which are usually composed of strong alkaline chemicals, are used for efficient detoxification of chemical warfare agents (CWAs). The analysis of CWA degradation products directly in decontamination solutions is challenging due to the nature of the matrix. Furthermore, occasionally an unforeseen degradation pathway can result in degradation products which could be eluded to in standard analyses. Here, we present the results of the application of proton band-selective (1)H-(31)P NMR spectroscopy, i.e., band-selective 1D (1)H-(31)P heteronuclear single quantum coherence (HSQC) and band-selective 2D (1)H-(31)P HSQC-total correlation spectroscopy (TOCSY), for ester side chain characterization of organophosphorus nerve agent degradation products in decontamination solutions. The viability of the approach is demonstrated with a test mixture of typical degradation products of nerve agents sarin, soman, and VX. The proton band-selective (1)H-(31)P NMR spectroscopy is also applied in characterization of unusual degradation products of VX in GDS 2000 solution.

Analysis of underivatised low volatility compounds by comprehensive two-dimensional gas chromatography with a short primary column.

PubMed

Novaes, Fábio Junior Moreira; Kulsing, Chadin; Bizzo, Humberto Ribeiro; de Aquino Neto, Francisco Radler; Rezende, Claudia Moraes; Marriott, Philip John

2018-02-09

Comprehensive two-dimensional gas chromatography (GC×GC) approaches with cryogenic modulation were developed for the qualitative analysis of selected low volatility compounds in raw coffee bean extracts, without derivatisation. The approaches employed short first ( 1 D) and second ( 2 D) dimension columns, specifically a 1 D 65% phenyl methyl siloxane column (11m) and a 2 D 5% phenyl methyl siloxane column (1m), which allowed elution of high molar mass compounds (e.g.>600Da). Solutes included hydrocarbons, fatty acids, diterpenes, tocopherols, sterols, diterpene esters, and di- and triacylglycerides. An oven temperature program up to 370°C was employed. The effects of experimental conditions were investigated, revealing that the GC×GC results strongly depended on the cryogenic trap T, and oven T program. An appropriate condition was selected and further applied for group type analysis of low volatility compounds in green Arabica coffee beans. Retention indices were compiled for 1D GC analysis and were similar for the composite column data in GC×GC. The elution of some compounds was confirmed by use of authentic standards. The approach allowed direct analysis of coffee extract in ethyl acetate solution, with improved analyte peak capacity (approximately 200 compounds were detected) without prior fractionation or pre-treatment of the sample. This avoided potential hydrolysis of high molar mass conjugate esters as well as degradation of thermally labile compounds such as the derivatives of the diterpenes cafestol and kahweol. Copyright © 2017 Elsevier B.V. All rights reserved.

Theory of bimolecular reactions in a solution with linear traps: Application to the problem of target search on DNA.

PubMed

Turkin, Alexander; van Oijen, Antoine M; Turkin, Anatoliy A

2015-01-01

One-dimensional sliding along DNA as a means to accelerate protein target search is a well-known phenomenon occurring in various biological systems. Using a biomimetic approach, we have recently demonstrated the practical use of DNA-sliding peptides to speed up bimolecular reactions more than an order of magnitude by allowing the reactants to associate not only in the solution by three-dimensional (3D) diffusion, but also on DNA via one-dimensional (1D) diffusion [A. Turkin et al., Chem. Sci. (2015)]. Here we present a mean-field kinetic model of a bimolecular reaction in a solution with linear extended sinks (e.g., DNA) that can intermittently trap molecules present in a solution. The model consists of chemical rate equations for mean concentrations of reacting species. Our model demonstrates that addition of linear traps to the solution can significantly accelerate reactant association. We show that at optimum concentrations of linear traps the 1D reaction pathway dominates in the kinetics of the bimolecular reaction; i.e., these 1D traps function as an assembly line of the reaction product. Moreover, we show that the association reaction on linear sinks between trapped reactants exhibits a nonclassical third-order behavior. Predictions of the model agree well with our experimental observations. Our model provides a general description of bimolecular reactions that are controlled by a combined 3D+1D mechanism and can be used to quantitatively describe both naturally occurring as well as biomimetic biochemical systems that reduce the dimensionality of search.

U(1)-invariant membranes: The geometric formulation, Abel, and pendulum differential equations

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

Zheltukhin, A. A.; Fysikum, AlbaNova, Stockholm University, 106 91 Stockholm; NORDITA, Roslagstullsbacken 23, 106 91 Stockholm

The geometric approach to study the dynamics of U(1)-invariant membranes is developed. The approach reveals an important role of the Abel nonlinear differential equation of the first type with variable coefficients depending on time and one of the membrane extendedness parameters. The general solution of the Abel equation is constructed. Exact solutions of the whole system of membrane equations in the D=5 Minkowski space-time are found and classified. It is shown that if the radial component of the membrane world vector is only time dependent, then the dynamics is described by the pendulum equation.

A Probabilistic Approach to Interior Regularity of Fully Nonlinear Degenerate Elliptic Equations in Smooth Domains

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

Zhou Wei, E-mail: zhoux123@umn.edu

2013-06-15

We consider the value function of a stochastic optimal control of degenerate diffusion processes in a domain D. We study the smoothness of the value function, under the assumption of the non-degeneracy of the diffusion term along the normal to the boundary and an interior condition weaker than the non-degeneracy of the diffusion term. When the diffusion term, drift term, discount factor, running payoff and terminal payoff are all in the class of C{sup 1,1}( D-bar ) , the value function turns out to be the unique solution in the class of C{sub loc}{sup 1,1}(D) Intersection C{sup 0,1}( D-bar )more » to the associated degenerate Bellman equation with Dirichlet boundary data. Our approach is probabilistic.« less

Boomerang RG flows in M-theory with intermediate scaling

NASA Astrophysics Data System (ADS)

Donos, Aristomenis; Gauntlett, Jerome P.; Rosen, Christopher; Sosa-Rodriguez, Omar

2017-07-01

We construct novel RG flows of D=11 supergravity that asymptotically approach AdS 4 × S 7 in the UV with deformations that break spatial translations in the dual field theory. In the IR the solutions return to exactly the same AdS 4 × S 7 vacuum, with a renormalisation of relative length scales, and hence we refer to the flows as `boomerang RG flows'. For sufficiently large deformations, on the way to the IR the solutions also approach two distinct intermediate scaling regimes, each with hyperscaling violation. The first regime is Lorentz invariant with dynamical exponent z = 1 while the second has z = 5/2. Neither ofthe two intermediatescaling regimesare associatedwith exact hyperscaling violation solutions of D = 11 supergravity. The RG flow solutions are constructed using the four dimensional N = 2 STU gauged supergravity theory with vanishing gauge fields, but non-vanishing scalar and pseudoscalar fields. In the ABJM dual field theory the flows are driven by spatially modulated deformation parameters for scalar and fermion bilinear operators.

A numerical spectral approach to solve the dislocation density transport equation

NASA Astrophysics Data System (ADS)

Djaka, K. S.; Taupin, V.; Berbenni, S.; Fressengeas, C.

2015-09-01

A numerical spectral approach is developed to solve in a fast, stable and accurate fashion, the quasi-linear hyperbolic transport equation governing the spatio-temporal evolution of the dislocation density tensor in the mechanics of dislocation fields. The approach relies on using the Fast Fourier Transform algorithm. Low-pass spectral filters are employed to control both the high frequency Gibbs oscillations inherent to the Fourier method and the fast-growing numerical instabilities resulting from the hyperbolic nature of the transport equation. The numerical scheme is validated by comparison with an exact solution in the 1D case corresponding to dislocation dipole annihilation. The expansion and annihilation of dislocation loops in 2D and 3D settings are also produced and compared with finite element approximations. The spectral solutions are shown to be stable, more accurate for low Courant numbers and much less computation time-consuming than the finite element technique based on an explicit Galerkin-least squares scheme.

Effective equations for matter-wave gap solitons in higher-order transversal states.

PubMed

Mateo, A Muñoz; Delgado, V

2013-10-01

We demonstrate that an important class of nonlinear stationary solutions of the three-dimensional (3D) Gross-Pitaevskii equation (GPE) exhibiting nontrivial transversal configurations can be found and characterized in terms of an effective one-dimensional (1D) model. Using a variational approach we derive effective equations of lower dimensionality for BECs in (m,n(r)) transversal states (states featuring a central vortex of charge m as well as n(r) concentric zero-density rings at every z plane) which provides us with a good approximate solution of the original 3D problem. Since the specifics of the transversal dynamics can be absorbed in the renormalization of a couple of parameters, the functional form of the equations obtained is universal. The model proposed finds its principal application in the study of the existence and classification of 3D gap solitons supported by 1D optical lattices, where in addition to providing a good estimate for the 3D wave functions it is able to make very good predictions for the μ(N) curves characterizing the different fundamental families. We have corroborated the validity of our model by comparing its predictions with those from the exact numerical solution of the full 3D GPE.

On the development and benchmarking of an approach to model gas transport in fractured media with immobile water storage

NASA Astrophysics Data System (ADS)

Harp, D. R.; Ortiz, J. P.; Pandey, S.; Karra, S.; Viswanathan, H. S.; Stauffer, P. H.; Anderson, D. N.; Bradley, C. R.

2017-12-01

In unsaturated fractured media, the rate of gas transport is much greater than liquid transport in many applications (e.g., soil vapor extraction operations, methane leaks from hydraulic fracking, shallow CO2 transport from geologic sequestration operations, and later-time radionuclide gas transport from underground nuclear explosions). However, the relatively immobile pore water can inhibit or promote gas transport for soluble constituents by providing storage. In scenarios with constant pressure gradients, the gas transport will be retarded. In scenarios with reversing pressure gradients (i.e. barometric pressure variations) pore water storage can enhance gas transport by providing a ratcheting mechanism. Recognizing the computational efficiency that can be gained using a single-phase model and the necessity of considering pore water storage, we develop a Richard's solution approach that includes kinetic dissolution/volatilization of constituents. Henry's Law governs the equilibrium gaseous/aqueous phase partitioning in the approach. The approach is implemented in a development branch of the PFLOTRAN simulator. We verify the approach with analytical solutions of: (1) 1D gas diffusion, (2) 1D gas advection, (3) sinusoidal barometric pumping of a fracture, and (4) gas transport along a fracture with uniform flow and diffusive walls. We demonstrate the retardation of gas transport in cases with constant pressure gradients and the enhancement of gas transport with reversing pressure gradients. The figure presents the verification of our approach to the analytical solution of barometric pumping of a fracture from Nilson et al (1991) where the x-axis "Horizontal axis" is the distance into the matrix block from the fracture.

On the development and benchmarking of an approach to model gas transport in fractured media with immobile water storage

NASA Astrophysics Data System (ADS)

Harp, D. R.; Ortiz, J. P.; Pandey, S.; Karra, S.; Viswanathan, H. S.; Stauffer, P. H.; Anderson, D. N.; Bradley, C. R.

2016-12-01

In unsaturated fractured media, the rate of gas transport is much greater than liquid transport in many applications (e.g., soil vapor extraction operations, methane leaks from hydraulic fracking, shallow CO2 transport from geologic sequestration operations, and later-time radionuclide gas transport from underground nuclear explosions). However, the relatively immobile pore water can inhibit or promote gas transport for soluble constituents by providing storage. In scenarios with constant pressure gradients, the gas transport will be retarded. In scenarios with reversing pressure gradients (i.e. barometric pressure variations) pore water storage can enhance gas transport by providing a ratcheting mechanism. Recognizing the computational efficiency that can be gained using a single-phase model and the necessity of considering pore water storage, we develop a Richard's solution approach that includes kinetic dissolution/volatilization of constituents. Henry's Law governs the equilibrium gaseous/aqueous phase partitioning in the approach. The approach is implemented in a development branch of the PFLOTRAN simulator. We verify the approach with analytical solutions of: (1) 1D gas diffusion, (2) 1D gas advection, (3) sinusoidal barometric pumping of a fracture, and (4) gas transport along a fracture with uniform flow and diffusive walls. We demonstrate the retardation of gas transport in cases with constant pressure gradients and the enhancement of gas transport with reversing pressure gradients. The figure presents the verification of our approach to the analytical solution of barometric pumping of a fracture from Nilson et al (1991) where the x-axis "Horizontal axis" is the distance into the matrix block from the fracture.

Rocket injector anomalies study. Volume 1: Description of the mathematical model and solution procedure

NASA Technical Reports Server (NTRS)

Przekwas, A. J.; Singhal, A. K.; Tam, L. T.

1984-01-01

The capability of simulating three dimensional two phase reactive flows with combustion in the liquid fuelled rocket engines is demonstrated. This was accomplished by modifying an existing three dimensional computer program (REFLAN3D) with Eulerian Lagrangian approach to simulate two phase spray flow, evaporation and combustion. The modified code is referred as REFLAN3D-SPRAY. The mathematical formulation of the fluid flow, heat transfer, combustion and two phase flow interaction of the numerical solution procedure, boundary conditions and their treatment are described.

Implicit versus explicit momentum relaxation time solution for semiconductor nanowires

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

Marin, E. G., E-mail: egmarin@ugr.es; Ruiz, F. G., E-mail: franruiz@ugr.es; Godoy, A., E-mail: agodoy@ugr.es

2015-07-14

We discuss the necessity of the exact implicit Momentum Relaxation Time (MRT) solution of the Boltzmann transport equation in order to achieve reliable carrier mobility results in semiconductor nanowires. Firstly, the implicit solution for a 1D electron gas with a isotropic bandstructure is presented resulting in the formulation of a simple matrix system. Using this solution as a reference, the explicit approach is demonstrated to be inaccurate for the calculation of inelastic anisotropic mechanisms such as polar optical phonons, characteristic of III-V materials. Its validity for elastic and isotropic mechanisms is also evaluated. Finally, the implications of the MRT explicitmore » approach inaccuracies on the total mobility of Si and III-V NWs are studied.« less

Potential of Mean Force Calculations of Solute Permeation Across UT-B and AQP1: A Comparison between Molecular Dynamics and 3D-RISM.

PubMed

Ariz-Extreme, Igor; Hub, Jochen S

2017-02-23

Membrane channels facilitate the efficient and selective flux of various solutes across biological membranes. A common approach to investigate the selectivity of a channel has been the calculation of potentials of mean force (PMFs) for solute permeation across the pore. PMFs have been frequently computed from molecular dynamics (MD) simulations, yet the three-dimensional reference interaction site model (3D-RISM) has been suggested as a computationally efficient alternative to MD. Whether the two methods yield comparable PMFs for solute permeation has remained unclear. In this study, we calculated potentials of mean force for water, ammonia, urea, molecular oxygen, and methanol across the urea transporter B (UT-B) and aquaporin-1 (AQP1), using 3D-RISM, as well as using MD simulations and umbrella sampling. To allow direct comparison between the PMFs from 3D-RISM and MD, we ensure that all PMFs refer to a well-defined reference area in the bulk or, equivalently, to a well-defined density of channels in the membrane. For PMFs of water permeation, we found reasonable agreement between the two methods, with differences of ≲3 kJ mol -1 . In contrast, we found stark discrepancies for the PMFs for all other solutes. Additional calculations confirm that discrepancies between MD and 3D-RISM are not explained by the choice for the closure relation, the definition the reaction coordinate (center of mass-based versus atomic site-based), details of the molecule force field, or fluctuations of the protein. Comparison of the PMFs suggests that 3D-RISM may underestimate effects from hydrophobic solute-channel interactions, thereby, for instance, missing the urea binding sites in UT-B. Furthermore, we speculate that the orientational averages inherent to 3D-RISM might lead to discrepancies in the narrow channel lumen. These findings suggest that current 3D-RISM solvers provide reasonable estimates for the PMF for water permeation, but that they are not suitable to study the selectivity of membrane channels with respect to uncharged nonwater solutes.

Evaluation of the Ross fast solution of Richards’ equation in unfavourable conditions for standard finite element methods

NASA Astrophysics Data System (ADS)

Crevoisier, David; Chanzy, André; Voltz, Marc

2009-06-01

Ross [Ross PJ. Modeling soil water and solute transport - fast, simplified numerical solutions. Agron J 2003;95:1352-61] developed a fast, simplified method for solving Richards' equation. This non-iterative 1D approach, using Brooks and Corey [Brooks RH, Corey AT. Hydraulic properties of porous media. Hydrol. papers, Colorado St. Univ., Fort Collins; 1964] hydraulic functions, allows a significant reduction in computing time while maintaining the accuracy of the results. The first aim of this work is to confirm these results in a more extensive set of problems, including those that would lead to serious numerical difficulties for the standard numerical method. The second aim is to validate a generalisation of the Ross method to other mathematical representations of hydraulic functions. The Ross method is compared with the standard finite element model, Hydrus-1D [Simunek J, Sejna M, Van Genuchten MTh. The HYDRUS-1D and HYDRUS-2D codes for estimating unsaturated soil hydraulic and solutes transport parameters. Agron Abstr 357; 1999]. Computing time, accuracy of results and robustness of numerical schemes are monitored in 1D simulations involving different types of homogeneous soils, grids and hydrological conditions. The Ross method associated with modified Van Genuchten hydraulic functions [Vogel T, Cislerova M. On the reliability of unsaturated hydraulic conductivity calculated from the moisture retention curve. Transport Porous Media 1988;3:1-15] proves in every tested scenario to be more robust numerically, and the compromise of computing time/accuracy is seen to be particularly improved on coarse grids. Ross method run from 1.25 to 14 times faster than Hydrus-1D.

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: Multi-center molecular Ornstein-Zernike self-consistent field approach

NASA Astrophysics Data System (ADS)

Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

2015-07-01

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl- + CH3Cl → ClCH3 + Cl-) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

A hybrid framework of first principles molecular orbital calculations and a three-dimensional integral equation theory for molecular liquids: multi-center molecular Ornstein-Zernike self-consistent field approach.

PubMed

Kido, Kentaro; Kasahara, Kento; Yokogawa, Daisuke; Sato, Hirofumi

2015-07-07

In this study, we reported the development of a new quantum mechanics/molecular mechanics (QM/MM)-type framework to describe chemical processes in solution by combining standard molecular-orbital calculations with a three-dimensional formalism of integral equation theory for molecular liquids (multi-center molecular Ornstein-Zernike (MC-MOZ) method). The theoretical procedure is very similar to the 3D-reference interaction site model self-consistent field (RISM-SCF) approach. Since the MC-MOZ method is highly parallelized for computation, the present approach has the potential to be one of the most efficient procedures to treat chemical processes in solution. Benchmark tests to check the validity of this approach were performed for two solute (solute water and formaldehyde) systems and a simple SN2 reaction (Cl(-) + CH3Cl → ClCH3 + Cl(-)) in aqueous solution. The results for solute molecular properties and solvation structures obtained by the present approach were in reasonable agreement with those obtained by other hybrid frameworks and experiments. In particular, the results of the proposed approach are in excellent agreements with those of 3D-RISM-SCF.

Reconfigurable generation and measurement of mutually unbiased bases for time-bin qudits

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

Lukens, Joseph M.; Islam, Nurul T.; Lim, Charles Ci Wen

Here, we propose a method for implementing mutually unbiased generation and measurement of time-bin qudits using a cascade of electro-optic phase modulator–coded fiber Bragg grating pairs. Our approach requires only a single spatial mode and can switch rapidly between basis choices. We obtain explicit solutions for dimensions d = 2, 3, and 4 that realize all d + 1 possible mutually unbiased bases and analyze the performance of our approach in quantum key distribution. Given its practicality and compatibility with current technology, our approach provides a promising springboard for scalable processing of high-dimensional time-bin states.

Reconfigurable generation and measurement of mutually unbiased bases for time-bin qudits

DOE PAGES

Lukens, Joseph M.; Islam, Nurul T.; Lim, Charles Ci Wen; ...

2018-03-12

Here, we propose a method for implementing mutually unbiased generation and measurement of time-bin qudits using a cascade of electro-optic phase modulator–coded fiber Bragg grating pairs. Our approach requires only a single spatial mode and can switch rapidly between basis choices. We obtain explicit solutions for dimensions d = 2, 3, and 4 that realize all d + 1 possible mutually unbiased bases and analyze the performance of our approach in quantum key distribution. Given its practicality and compatibility with current technology, our approach provides a promising springboard for scalable processing of high-dimensional time-bin states.

Reconfigurable generation and measurement of mutually unbiased bases for time-bin qudits

NASA Astrophysics Data System (ADS)

Lukens, Joseph M.; Islam, Nurul T.; Lim, Charles Ci Wen; Gauthier, Daniel J.

2018-03-01

We propose a method for implementing mutually unbiased generation and measurement of time-bin qudits using a cascade of electro-optic phase modulator-coded fiber Bragg grating pairs. Our approach requires only a single spatial mode and can switch rapidly between basis choices. We obtain explicit solutions for dimensions d = 2, 3, and 4 that realize all d + 1 possible mutually unbiased bases and analyze the performance of our approach in quantum key distribution. Given its practicality and compatibility with current technology, our approach provides a promising springboard for scalable processing of high-dimensional time-bin states.

A General Approach to Access Morphologies of Polyoxometalates in Solution by Using SAXS: An Ab Initio Modeling Protocol.

PubMed

Li, Mu; Wang, Weiyu; Yin, Panchao

2018-05-02

Herein, we reported a general protocol for an ab initio modeling approach to deduce structure information of polyoxometalates (POMs) in solutions from scattering data collected by the small-angle X-ray scattering (SAXS) technique. To validate the protocol, the morphologies of a serious of known POMs in either aqueous or organic solvents were analyzed. The obtained particle morphologies were compared and confirmed with previous reported crystal structures. To extend the feasibility of the protocol to an unknown system of aqueous solutions of Na 2 MoO 4 with the pH ranging from -1 to 8.35, the formation of {Mo 36 } clusters was probed, identified, and confirmed by SAXS. The approach was further optimized with a multi-processing capability to achieve fast analysis of experimental data, thereby, facilitating in situ studies of formations of POMs in solutions. The advantage of this approach is to generate intuitive 3D models of POMs in solutions without confining information such as symmetries and possible sizes. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Solutions for the conductivity of multi-coated spheres and spherically symmetric inclusion problems

NASA Astrophysics Data System (ADS)

Pham, Duc Chinh

2018-02-01

Variational results on the macroscopic conductivity (thermal, electrical, etc.) of the multi-coated sphere assemblage have been used to derive the explicit expression of the respective field (thermal, electrical, etc.) within the spheres in d dimensions (d=2,3). A differential substitution approach has been developed to construct various explicit expressions or determining equations for the effective spherically symmetric inclusion problems, which include those with radially variable conductivity, different radially variable transverse and normal conductivities, and those involving imperfect interfaces, in d dimensions. When the volume proportion of the outermost spherical shell increases toward 1, one obtains the respective exact results for the most important specific cases: the dilute solutions for the compound inhomogeneities suspended in a major matrix phase. Those dilute solution results are also needed for other effective medium approximation schemes.

Viscous wing theory development. Volume 1: Analysis, method and results

NASA Technical Reports Server (NTRS)

Chow, R. R.; Melnik, R. E.; Marconi, F.; Steinhoff, J.

1986-01-01

Viscous transonic flows at large Reynolds numbers over 3-D wings were analyzed using a zonal viscid-inviscid interaction approach. A new numerical AFZ scheme was developed in conjunction with the finite volume formulation for the solution of the inviscid full-potential equation. A special far-field asymptotic boundary condition was developed and a second-order artificial viscosity included for an improved inviscid solution methodology. The integral method was used for the laminar/turbulent boundary layer and 3-D viscous wake calculation. The interaction calculation included the coupling conditions of the source flux due to the wing surface boundary layer, the flux jump due to the viscous wake, and the wake curvature effect. A method was also devised incorporating the 2-D trailing edge strong interaction solution for the normal pressure correction near the trailing edge region. A fully automated computer program was developed to perform the proposed method with one scalar version to be used on an IBM-3081 and two vectorized versions on Cray-1 and Cyber-205 computers.

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

NASA Astrophysics Data System (ADS)

Karabulut, Sedat; Namli, Hilmi; Leszczynski, Jerzy

2013-08-01

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

A theoretical and computational study of lithium-ion battery thermal management for electric vehicles using heat pipes

NASA Astrophysics Data System (ADS)

Greco, Angelo; Cao, Dongpu; Jiang, Xi; Yang, Hong

2014-07-01

A simplified one-dimensional transient computational model of a prismatic lithium-ion battery cell is developed using thermal circuit approach in conjunction with the thermal model of the heat pipe. The proposed model is compared to an analytical solution based on variable separation as well as three-dimensional (3D) computational fluid dynamics (CFD) simulations. The three approaches, i.e. the 1D computational model, analytical solution, and 3D CFD simulations, yielded nearly identical results for the thermal behaviours. Therefore the 1D model is considered to be sufficient to predict the temperature distribution of lithium-ion battery thermal management using heat pipes. Moreover, a maximum temperature of 27.6 °C was predicted for the design of the heat pipe setup in a distributed configuration, while a maximum temperature of 51.5 °C was predicted when forced convection was applied to the same configuration. The higher surface contact of the heat pipes allows a better cooling management compared to forced convection cooling. Accordingly, heat pipes can be used to achieve effective thermal management of a battery pack with confined surface areas.

Intercomparison of 3D pore-scale flow and solute transport simulation methods

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

Yang, Xiaofan; Mehmani, Yashar; Perkins, William A.

2016-09-01

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include methods that 1) explicitly model the three-dimensional geometry of pore spaces and 2) those that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of class 1, based on direct numerical simulation using computational fluid dynamics (CFD) codes, against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of class 1 based on the immersed-boundary method (IMB),more » lattice Boltzmann method (LBM), smoothed particle hydrodynamics (SPH), as well as a model of class 2 (a pore-network model or PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and nonreactive solute transport, and intercompare the model results with previously reported experimental observations. Experimental observations are limited to measured pore-scale velocities, so solute transport comparisons are made only among the various models. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations).« less

Realizing a terrestrial reference frame using the Global Positioning System

NASA Astrophysics Data System (ADS)

Haines, Bruce J.; Bar-Sever, Yoaz E.; Bertiger, Willy I.; Desai, Shailen D.; Harvey, Nate; Sibois, Aurore E.; Weiss, Jan P.

2015-08-01

We describe a terrestrial reference frame (TRF) realization based on Global Positioning System (GPS) data alone. Our approach rests on a highly dynamic, long-arc (9 day) estimation strategy and on GPS satellite antenna calibrations derived from Gravity Recovery and Climate Experiment and TOPEX/Poseidon low Earth orbit receiver GPS data. Based on nearly 17 years of data (1997-2013), our solution for scale rate agrees with International Terrestrial Reference Frame (ITRF)2008 to 0.03 ppb yr-1, and our solution for 3-D origin rate agrees with ITRF2008 to 0.4 mm yr-1. Absolute scale differs by 1.1 ppb (7 mm at the Earth's surface) and 3-D origin by 8 mm. These differences lie within estimated error levels for the contemporary TRF.

Degradable polymeric nanoparticles by aggregation of thermoresponsive polymers and ``click'' chemistry

NASA Astrophysics Data System (ADS)

Dworak, Andrzej; Lipowska, Daria; Szweda, Dawid; Suwinski, Jerzy; Trzebicka, Barbara; Szweda, Roza

2015-10-01

This study describes a novel approach to the preparation of crosslinked polymeric nanoparticles of controlled sizes that can be degraded under basic conditions. For this purpose thermoresponsive copolymers containing azide and alkyne functions were obtained by ATRP of di(ethylene glycol) monomethyl ether methacrylate (D) and 2-aminoethyl methacrylate (A) followed by post polymerization modification. The amino groups of A were reacted with propargyl chloroformate or 2-azido-1,3-dimethylimidazolinium hexafluorophosphate, which led to two types of copolymers. Increasing the temperature of aqueous solutions of the mixed copolymers caused their aggregation into spherical nanoparticles composed of both types of chains. Their dimensions could be controlled by changing the concentration and heating rate of the solutions. Covalent stabilization of aggregated chains was performed by a ``click'' reaction between the azide and alkyne groups. Due to the presence of a carbamate bond the nanoparticles undergo pH dependent degradation under mild basic conditions. The proposed procedure opens a route to new carriers for the controlled release of active species.This study describes a novel approach to the preparation of crosslinked polymeric nanoparticles of controlled sizes that can be degraded under basic conditions. For this purpose thermoresponsive copolymers containing azide and alkyne functions were obtained by ATRP of di(ethylene glycol) monomethyl ether methacrylate (D) and 2-aminoethyl methacrylate (A) followed by post polymerization modification. The amino groups of A were reacted with propargyl chloroformate or 2-azido-1,3-dimethylimidazolinium hexafluorophosphate, which led to two types of copolymers. Increasing the temperature of aqueous solutions of the mixed copolymers caused their aggregation into spherical nanoparticles composed of both types of chains. Their dimensions could be controlled by changing the concentration and heating rate of the solutions. Covalent stabilization of aggregated chains was performed by a ``click'' reaction between the azide and alkyne groups. Due to the presence of a carbamate bond the nanoparticles undergo pH dependent degradation under mild basic conditions. The proposed procedure opens a route to new carriers for the controlled release of active species. Electronic supplementary information (ESI) available: GPC-MALLS chromatograms for P(D-co-A)_1 and P(D-co-A)_2 copolymers, absorbance spectra of P(D-co-A)_1, P(D-co-A)_2, P(D-co-A_Pr) and P(D-co-A_Az) after reaction with ninhydrine. See DOI: 10.1039/c5nr04448k

Absolute earthquake locations using 3-D versus 1-D velocity models below a local seismic network: example from the Pyrenees

NASA Astrophysics Data System (ADS)

Theunissen, T.; Chevrot, S.; Sylvander, M.; Monteiller, V.; Calvet, M.; Villaseñor, A.; Benahmed, S.; Pauchet, H.; Grimaud, F.

2018-03-01

Local seismic networks are usually designed so that earthquakes are located inside them (primary azimuthal gap <<180°) and close to the seismic stations (0-100 km). With these local or near-regional networks (0°-5°), many seismological observatories still routinely locate earthquakes using 1-D velocity models. Moving towards 3-D location algorithms requires robust 3-D velocity models. This work takes advantage of seismic monitoring spanning more than 30 yr in the Pyrenean region. We investigate the influence of a well-designed 3-D model with station corrections including basins structure and the geometry of the Mohorovicic discontinuity on earthquake locations. In the most favourable cases (GAP < 180° and distance to the first station lower than 15 km), results using 1-D velocity models are very similar to 3-D results. The horizontal accuracy in the 1-D case can be higher than in the 3-D case if lateral variations in the structure are not properly resolved. Depth is systematically better resolved in the 3-D model even on the boundaries of the seismic network (GAP > 180° and distance to the first station higher than 15 km). Errors on velocity models and accuracy of absolute earthquake locations are assessed based on a reference data set made of active seismic, quarry blasts and passive temporary experiments. Solutions and uncertainties are estimated using the probabilistic approach of the NonLinLoc (NLLoc) software based on Equal Differential Time. Some updates have been added to NLLoc to better focus on the final solution (outlier exclusion, multiscale grid search, S-phases weighting). Errors in the probabilistic approach are defined to take into account errors on velocity models and on arrival times. The seismicity in the final 3-D catalogue is located with a horizontal uncertainty of about 2.0 ± 1.9 km and a vertical uncertainty of about 3.0 ± 2.0 km.

One-dimensional fossil-like γ-Fe2O3@carbon nanostructure: preparation, structural characterization and application as adsorbent for fast and selective recovery of gold ions from aqueous solution

NASA Astrophysics Data System (ADS)

Gunawan, Poernomo; Xiao, Wen; Hao Chua, Marcus Wen; Poh-Choo Tan, Cheryl; Ding, Jun; Zhong, Ziyi

2016-10-01

One-dimensional (1D) magnetic nanostructures with high thermal stability have important industrial applications, but their fabrication remains a big challenge. Herein we demonstrate a scalable approach for the preparation of stable 1D γ-Fe2O3@carbon, which is also applicable for other metal oxide-core and carbon-shell nanostructures, such as 1D TiO2@carbon. One-dimensional ferric oxyhydroxide (α-FeO(OH)) was initially prepared by a hydrothermal method, followed by carbon coating through hydrothermal treatment of the resulting metal oxide in glucose solution. After calcination in N2 gas at 500 °C and subsequent exposure to air, the initial carbon-coated 1D α-Fe2O3 was converted to 1D γ-Fe2O3@carbon, which was very stable without any observed changes even after 1.5 years of storage under ambient conditions. The materials were then used as adsorbents and found to be highly selective towards Au (III) adsorption, of which the maximum adsorption capacity is about 600 mg Au/g sorbent (1132 mg Au/g carbon). The spent sorbent containing Au after adsorption can be readily collected by applying a magnetic field due to the presence of the magnetic core, and the adsorbed Au particles are subsequently recovered after the combustion and dissolution of the sorbent. This work demonstrates not only a facile approach to the fabrication of robust 1D magnetic materials with a stable carbon shell, but also a possible cyanide-free process for the fast and selective recovery of gold from electronic waste and industrial water.

Length scale dependence of the dynamic properties of hyaluronic acid solutions in the presence of salt.

PubMed

Horkay, Ferenc; Falus, Peter; Hecht, Anne-Marie; Geissler, Erik

2010-12-02

In solutions of the charged semirigid biopolymer hyaluronic acid in salt-free conditions, the diffusion coefficient D(NSE) measured at high transfer momentum q by neutron spin echo is more than an order of magnitude smaller than that determined by dynamic light scattering, D(DLS). This behavior contrasts with neutral polymer solutions. With increasing salt content, D(DLS) approaches D(NSE), which is independent of ionic strength. Contrary to theoretical expectation, the ion-polymer coupling, which dominates the low q dynamics of polyelectrolyte solutions, already breaks down at distance scales greater than the Debye-Hückel length.

Growth of 2D Mesoporous Polyaniline with Controlled Pore Structures on Ultrathin MoS2 Nanosheets by Block Copolymer Self-Assembly in Solution.

PubMed

Tian, Hao; Zhu, Shuyan; Xu, Fugui; Mao, Wenting; Wei, Hao; Mai, Yiyong; Feng, Xinliang

2017-12-20

The development of versatile strategies toward two-dimensional (2D) porous nanocomposites with tunable pore structures draws immense scientific attention in view of their attractive physiochemical properties and a wide range of promising applications. This paper describes a self-assembly approach for the directed growth of mesoporous polyaniline (PANi) with tunable pore structures and sizes on ultrathin freestanding MoS 2 nanosheets in solution, which produces 2D mesoporous PANi/MoS 2 nanocomposites. The strategy employs spherical and cylindrical micelles, which are formed by the controlled solution self-assembly of block copolymers, as the soft templates for the construction of well-defined spherical and cylindrical mesopores in the 2D PANi/MoS 2 nanocomposites, respectively. With potential applications as supercapacitor electrode materials, the resultant 2D composites show excellent capacitive performance with a maximum capacitance of 500 F g -1 at a current density of 0.5 A g -1 , good rate performance, as well as outstanding stability for charge-discharge cycling. Moreover, the 2D mesoporous nanocomposites offer an opportunity for the study on the influence of different pore structures on their capacitive performance, which helps to understand the pore structure-property relationship of 2D porous electrode materials and to achieve their electrochemical performance control.

Effects of conventional and new peritoneal dialysis solutions on human peritoneal mesothelial cell viability and proliferation.

PubMed

Ha, H; Yu, M R; Choi, H N; Cha, M K; Kang, H S; Kim, M H; Lee, H B

2000-01-01

To investigate the biocompatibility of "new" peritoneal dialysis (PD) solutions with bicarbonate/lactate buffer, non glucose osmotic agents (icodextrin or amino acids), neutral pH, and low levels of glucose degradation products (GDPs). Using M199 culture medium as a control, we compared conventional and new PD solutions with respect to their effects on the viability of human peritoneal mesothelial cells (HPMCs) [using lactate dehydrogenase (LDH) release], on DNA damage in HPMCs [using single-cell gel electrophoresis (Comet assay)], and on HPMC proliferation (using [3H]-thymidine incorporation). The experiments were performed after cell growth was synchronized by incubation with serum-free media for 24 hours. The PD solutions tested included commercial 1.5% glucose and 4.25% glucose solutions with 40 mmol/L lactate (D 1.5 and D 4.25, respectively), 7.5% icodextrin (E), 1.1% amino acid (N), 1.5% glucose solution in a triple-chambered bag (Bio 1.5), 1.5% glucose solution in a dual-chambered bag with neutral pH (Bal 1.5), and 1.5% glucose and 4.25% glucose solution containing 25 mmol/L bicarbonate and 15 mmol/L lactate (P 1.5 and P 4.25, respectively). When HPMCs were continuously exposed to undiluted PD solutions, D 1.5, D 4.25, P 4.25, and E increased LDH release by more than 60% at 24 hours. All PD solutions tested increased LDH release by more than 75% at 96 hours. With 2-fold diluted PD solutions, only D 4.25 significantly increased LDH release at 96 hours, though not at 24 hours. When cells were exposed to undiluted PD solutions for 60 min and allowed to recover in M199 for up to 96 hours, LDH release was significantly higher at 24-96 hours in E (55%-69%) and D 1.5 (48%-72%) as compared with control [M199 (18%)]. Release of LDH was significantly lower with PD solutions containing lower levels of GDPs than those in D 1.5, suggesting that GDPs may have a role in cell viability. The D solutions (D 1.5 and D 4.25) and E solution also induced significant DNA damage. Both LDH release and DNA damage by D and E were significantly attenuated by adjusting the solution pH to 7.4, suggesting that low pH may be implicated in PD solution-induced DNA damage and cell death. When diluted 2-fold, D 1.5, D 4.25, and P 4.25 decreased [3H]-thymidine incorporation to 43%, 34%, and 41% of control, respectively, at 24 hours and to 45%, 26%, and 35% of control, respectively, at 96 hours. When cells were exposed to undiluted PD solutions for 5 minutes and allowed to recover in M199 for up to 96 hours, D1.5 and P 4.25--but not D 4.25--significantly inhibited cell proliferation at 24 hours. This effect was sustained up to 96 hours. The present in vitro data demonstrate that PD solutions with low pH, or high levels of GDPs, or both, promote HPMC death and DNA damage, and that PD solutions with high osmolality inhibit cell proliferation. Solutions with neutral pH, amino acids, and "low GDPs" appear to be more biocompatible than conventional PD solutions. These results require confirmation in in vivo animal and clinical studies.

Synthesis of 2D Metal Chalcogenide Thin Films through the Process Involving Solution-Phase Deposition.

PubMed

Giri, Anupam; Park, Gyeongbae; Yang, Heeseung; Pal, Monalisa; Kwak, Junghyeok; Jeong, Unyong

2018-04-24

2D metal chalcogenide thin films have recently attracted considerable attention owing to their unique physicochemical properties and great potential in a variety of applications. Synthesis of large-area 2D metal chalcogenide thin films in controllable ways remains a key challenge in this research field. Recently, the solution-based synthesis of 2D metal chalcogenide thin films has emerged as an alternative approach to vacuum-based synthesis because it is relatively simple and easy to scale up for high-throughput production. In addition, solution-based thin films open new opportunities that cannot be achieved from vacuum-based thin films. Here, a comprehensive summary regarding the basic structures and properties of different types of 2D metal chalcogenides, the mechanistic details of the chemical reactions in the synthesis of the metal chalcogenide thin films, recent successes in the synthesis by different reaction approaches, and the applications and potential uses is provided. In the last perspective section, the technical challenges to be overcome and the future research directions in the solution-based synthesis of 2D metal chalcogenides are discussed. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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.

An Exact, Compressible One-Dimensional Riemann Solver for General, Convex Equations of State

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

Kamm, James Russell

2015-03-05

This note describes an algorithm with which to compute numerical solutions to the one- dimensional, Cartesian Riemann problem for compressible flow with general, convex equations of state. While high-level descriptions of this approach are to be found in the literature, this note contains most of the necessary details required to write software for this problem. This explanation corresponds to the approach used in the source code that evaluates solutions for the 1D, Cartesian Riemann problem with a JWL equation of state in the ExactPack package [16, 29]. Numerical examples are given with the proposed computational approach for a polytropic equationmore » of state and for the JWL equation of state.« less

Applying the SERENITY Methodology to the Domain of Trusted Electronic Archiving

NASA Astrophysics Data System (ADS)

Porekar, Jan; Klobučar, Tomaž; Šaljič, Svetlana; Gabrijelčič, Dušan

We present the application of the SERENITY methodology to the domain of long-term trusted electronic archiving, sometimes also referred to as trusted digital notary services. We address the SERENITY approach from thepoint of view of a company providing security solutions in the mentioned domain and adopt the role of a solution developer. In this chapter we show a complete vertical slice through the trusted archiving domain providing: (i) the relevant S&D properties, (ii) the S&D classes and S&D patterns on both organizational and technical level, (iii) describe how S&D patterns are integrated into a trusted longterm archiving service using the SERENITY Run-Time Framework (SRF). At the end of the chapter we put in perspective what a solution developer can learn from the process of capturing security knowledge according to SERENITY methodology and we discuss how existing implementations of archiving services can benefit from SERENITY approach in the future.

Real-time analysis of multiple anion mixtures in aqueous media using a single receptor.

PubMed

Havel, Vaclav; Yawer, Mirza Arfan; Sindelar, Vladimir

2015-03-18

Bambusuril-based receptors have been used in conjunction with (1)H NMR spectroscopy to recognize mixtures of inorganic anions in aqueous solutions. This was achieved by examining complexation-induced changes in the receptors' (1)H NMR fingerprints. This approach enables the simultaneous identification of up to 9 anions and the quantification of up to 5 anions using a single receptor in DMSO-d6 containing 5% D2O. Toxic perchlorate was recognized and quantified at 0.1 μM (1.8 ppb, mol mol(-1)) concentration in pure water.

Consistent initial conditions for the Saint-Venant equations in river network modeling

NASA Astrophysics Data System (ADS)

Yu, Cheng-Wei; Liu, Frank; Hodges, Ben R.

2017-09-01

Initial conditions for flows and depths (cross-sectional areas) throughout a river network are required for any time-marching (unsteady) solution of the one-dimensional (1-D) hydrodynamic Saint-Venant equations. For a river network modeled with several Strahler orders of tributaries, comprehensive and consistent synoptic data are typically lacking and synthetic starting conditions are needed. Because of underlying nonlinearity, poorly defined or inconsistent initial conditions can lead to convergence problems and long spin-up times in an unsteady solver. Two new approaches are defined and demonstrated herein for computing flows and cross-sectional areas (or depths). These methods can produce an initial condition data set that is consistent with modeled landscape runoff and river geometry boundary conditions at the initial time. These new methods are (1) the pseudo time-marching method (PTM) that iterates toward a steady-state initial condition using an unsteady Saint-Venant solver and (2) the steady-solution method (SSM) that makes use of graph theory for initial flow rates and solution of a steady-state 1-D momentum equation for the channel cross-sectional areas. The PTM is shown to be adequate for short river reaches but is significantly slower and has occasional non-convergent behavior for large river networks. The SSM approach is shown to provide a rapid solution of consistent initial conditions for both small and large networks, albeit with the requirement that additional code must be written rather than applying an existing unsteady Saint-Venant solver.

Robust 2DPCA with non-greedy l1 -norm maximization for image analysis.

PubMed

Wang, Rong; Nie, Feiping; Yang, Xiaojun; Gao, Feifei; Yao, Minli

2015-05-01

2-D principal component analysis based on l1 -norm (2DPCA-L1) is a recently developed approach for robust dimensionality reduction and feature extraction in image domain. Normally, a greedy strategy is applied due to the difficulty of directly solving the l1 -norm maximization problem, which is, however, easy to get stuck in local solution. In this paper, we propose a robust 2DPCA with non-greedy l1 -norm maximization in which all projection directions are optimized simultaneously. Experimental results on face and other datasets confirm the effectiveness of the proposed approach.

A new time domain random walk method for solute transport in 1-D heterogeneous media

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

Banton, O.; Delay, F.; Porel, G.

A new method to simulate solute transport in 1-D heterogeneous media is presented. This time domain random walk method (TDRW), similar in concept to the classical random walk method, calculates the arrival time of a particle cloud at a given location (directly providing the solute breakthrough curve). The main advantage of the method is that the restrictions on the space increments and the time steps which exist with the finite differences and random walk methods are avoided. In a homogeneous zone, the breakthrough curve (BTC) can be calculated directly at a given distance using a few hundred particles or directlymore » at the boundary of the zone. Comparisons with analytical solutions and with the classical random walk method show the reliability of this method. The velocity and dispersivity calculated from the simulated results agree within two percent with the values used as input in the model. For contrasted heterogeneous media, the random walk can generate high numerical dispersion, while the time domain approach does not.« less

Base flow recession from unsaturated-saturated porous media considering lateral unsaturated discharge and aquifer compressibility

NASA Astrophysics Data System (ADS)

Liang, Xiuyu; Zhan, Hongbin; Zhang, You-Kuan; Schilling, Keith

2017-09-01

Unsaturated flow is an important process in base flow recessions and its effect is rarely investigated. A mathematical model for a coupled unsaturated-saturated flow in a horizontally unconfined aquifer with time-dependent infiltrations is presented. The effects of the lateral discharge of the unsaturated zone and aquifer compressibility are specifically taken into consideration. Semianalytical solutions for hydraulic heads and discharges are derived using Laplace transform and Cosine transform. The solutions are compared with solutions of the linearized Boussinesq equation (LB solution) and the linearized Laplace equation (LL solution), respectively. A larger dimensionless constitutive exponent κD (a smaller retention capacity) of the unsaturated zone leads to a smaller discharge during the infiltration period and a larger discharge after the infiltration. The lateral discharge of the unsaturated zone is significant when κD≤1, and becomes negligible when κD≥100. The compressibility of the aquifer has a nonnegligible impact on the discharge at early times. For late times, the power index b of the recession curve -dQ/dt˜ aQb, is 1 and independent of κD, where Q is the base flow and a is a constant lumped aquifer parameter. For early times, b is approximately equal to 3 but it approaches infinity when t→0. The present solution is applied to synthetic and field cases. The present solution matched the synthetic data better than both the LL and LB solutions, with a minimum relative error of 16% for estimate of hydraulic conductivity. The present solution was applied to the observed streamflow discharge in Iowa, and the estimated values of the aquifer parameters were reasonable.

On the Analytical Superiority of 1D NMR for Fingerprinting the Higher Order Structure of Protein Therapeutics Compared to Multidimensional NMR Methods.

PubMed

Poppe, Leszek; Jordan, John B; Rogers, Gary; Schnier, Paul D

2015-06-02

An important aspect in the analytical characterization of protein therapeutics is the comprehensive characterization of higher order structure (HOS). Nuclear magnetic resonance (NMR) is arguably the most sensitive method for fingerprinting HOS of a protein in solution. Traditionally, (1)H-(15)N or (1)H-(13)C correlation spectra are used as a "structural fingerprint" of HOS. Here, we demonstrate that protein fingerprint by line shape enhancement (PROFILE), a 1D (1)H NMR spectroscopy fingerprinting approach, is superior to traditional two-dimensional methods using monoclonal antibody samples and a heavily glycosylated protein therapeutic (Epoetin Alfa). PROFILE generates a high resolution structural fingerprint of a therapeutic protein in a fraction of the time required for a 2D NMR experiment. The cross-correlation analysis of PROFILE spectra allows one to distinguish contributions from HOS vs protein heterogeneity, which is difficult to accomplish by 2D NMR. We demonstrate that the major analytical limitation of two-dimensional methods is poor selectivity, which renders these approaches problematic for the purpose of fingerprinting large biological macromolecules.

Gray and multigroup radiation transport through 3D binary stochastic media with different sphere radii distributions

DOE PAGES

Olson, Gordon Lee

2016-12-06

Here, gray and multigroup radiation is transported through 3D media consisting of spheres randomly placed in a uniform background. Comparisons are made between using constant radii spheres and three different distributions of sphere radii. Because of the computational cost of 3D calculations, only the lowest angle order, n=1, is tested. If the mean chord length is held constant, using different radii distributions makes little difference. This is true for both gray and multigroup solutions. 3D transport solutions are compared to 2D and 1D solutions with the same mean chord lengths. 2D disk and 3D sphere media give solutions that aremore » nearly identical while 1D slab solutions are fundamentally different.« less

Gray and multigroup radiation transport through 3D binary stochastic media with different sphere radii distributions

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

Olson, Gordon Lee

Here, gray and multigroup radiation is transported through 3D media consisting of spheres randomly placed in a uniform background. Comparisons are made between using constant radii spheres and three different distributions of sphere radii. Because of the computational cost of 3D calculations, only the lowest angle order, n=1, is tested. If the mean chord length is held constant, using different radii distributions makes little difference. This is true for both gray and multigroup solutions. 3D transport solutions are compared to 2D and 1D solutions with the same mean chord lengths. 2D disk and 3D sphere media give solutions that aremore » nearly identical while 1D slab solutions are fundamentally different.« less

Fluorescent 2D WS2 Nanosheets Bearing Chemical Affinity Elements for the Recognition of Glycated Hemoglobin.

PubMed

Yang, Jin-Kyoung; Lee, Hye-Rim; Hwang, In-Jun; Kim, Hye-In; Yim, DaBin; Kim, Jong-Ho

2018-05-14

It is required to exfoliate and functionalize 2D transition metal dichalcogenides (TMDs) in an aqueous solution for biological and medical applications. Herein, the approach for the simultaneous exfoliation and functionalization of 2D WS 2 nanosheets using boronic acid-modified poly(vinyl alcohol) (B-PVA) in an aqueous solution is reported, and the B-PVA-functionalized WS 2 nanosheets (B-PVA-WS 2 ) are exploited as a fluorescent biosensor for the detection of glycated hemoglobin, HbA1c. The synthetic B-PVA polymer facilitates the exfoliation and functionalization of WS 2 nanosheets from the bulk counterpart in the aqueous solution via a pulsed sonication process, resulting in fluorescent B-PVA-WS 2 nanohybrids with a specific recognition of HbA1c. The fluorescence of the B-PVA-WS 2 is quenched in the presence of HbA1c, whereas PVA-functionalized WS 2 (PVA-WS 2 ), not bearing boronic acid as a recognition moiety, shows no fluorescence changes upon the addition of the target. The B-PVA-WS 2 is able to selectively detect HbA1c at the concentration as low as 3.3 × 10 -8 m based on its specific fluorescence quenching. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Some Remarks on Similarity and Soliton Solutions of Nonlinear Klein-Gordon Equation

NASA Astrophysics Data System (ADS)

Tajiri, Masayoshi

1984-11-01

The three-dimensional nonlinear Klein-Gordon [, Higgs field and Yang-Milles] (3D-KG [, H and YM]) equation is first reduced to the 2D nonlinear Schrödinger (2D-NLS) and 2D-KG [, H and YM] equations, and secondly to the 1D-NLS and 1D-KG [, H and YM] equations by similarity transformations. It is shown that similar type soliton solutions of the 3D-KG, H and YM equations, which have singularity on a plane in (x, y, z, t) space, are obtained by substituting the soliton solutions of the 1D-NLS or 1D-KG (or H) equation into the similarity transformations. The soliton solutions of the YM equation are also investigated.

Discrete wavelet approach to multifractality

NASA Astrophysics Data System (ADS)

Isaacson, Susana I.; Gabbanelli, Susana C.; Busch, Jorge R.

2000-12-01

The use of wavelet techniques for the multifractal analysis generalizes the box counting approach, and in addition provides information on eventual deviations of multifractal behavior. By the introduction of a wavelet partition function Wq and its corresponding free energy (beta) (q), the discrepancies between (beta) (q) and the multifractal free energy r(q) are shown to be indicative of these deviations. We study with Daubechies wavelets (D4) some 1D examples previously treated with Haar wavelets, and we apply the same ideas to some 2D Monte Carlo configurations, that simulate a solution under the action of an attractive potential. In this last case, we study the influence in the multifractal spectra and partition functions of four physical parameters: the intensity of the pairwise potential, the temperature, the range of the model potential, and the concentration of the solution. The wavelet partition function Wq carries more information about the cluster statistics than the multifractal partition function Zq, and the location of its peaks contributes to the determination of characteristic sales of the measure. In our experiences, the information provided by Daubechies wavelet sis slightly more accurate than the one obtained by Haar wavelets.

Hybrid MC/QC simulations of water-assisted proton transfer in nucleosides. Guanosine and its analog acyclovir.

PubMed

Markova, Nadezhda; Pejov, Ljupco; Stoyanova, Nina; Enchev, Venelin

2017-05-01

To provide an in-depth insight into the molecular basis of spontaneous tautomerism in DNA and RNA base pairs, a hybrid Monte Carlo (MC)-quantum chemical (QC) methodology is implemented to map two-dimensional potential energy surfaces along the reaction coordinates of solvent-assisted proton transfer processes in guanosine and its analog acyclovir in aqueous solution. The solvent effects were simulated by explicit inclusion of water molecules that model the relevant part of the first hydration shell around the solute. The position of these water molecules was estimated by carrying out a classical Metropolis Monte Carlo simulation of dilute water solutions of the guanosine (Gs) and acyclovir (ACV) and subsequently analyzing solute-solvent intermolecular interactions in the statistically-independent MC-generated configurations. The solvent-assisted proton transfer processes were further investigated using two different ab initio MP2 quantum chemical approaches. In the first one, potential energy surfaces of the 'bare' finite solute-solvent clusters containing Gs/ACV and four water molecules (MP2/6-31+G(d,p) level) were explored, while within the second approach, these clusters were embedded in 'bulk' solvent treated as polarizable continuum (C-PCM/MP2/6-31+G(d,p) level of theory). It was found that in the gas phase and in water solution, the most stable tautomer for guanosine and acyclovir is the 1H-2-amino-6-oxo form followed by the 2-amino-6-(sZ)-hydroxy form. The energy barriers of the water-assisted proton transfer reaction in guanosine and in acyclovir are found to be very similar - 11.74 kcal mol -1 for guanosine and 11.16 kcal mol -1 for acyclovir, and the respective rate constants (k = 1.5 × 10 1 s -1 , guanosine and k = 4.09 × 10 1 s -1 , acyclovir), are sufficiently large to generate the 2-amino-6-(sZ)-hydroxy tautomer. The analysis of the reaction profiles in both compounds shows that the proton transfer processes occur through the asynchronous concerted mechanism.

Weak Interactions Govern the Viscosity of Concentrated Antibody Solutions: High-Throughput Analysis Using the Diffusion Interaction Parameter

PubMed Central

Connolly, Brian D.; Petry, Chris; Yadav, Sandeep; Demeule, Barthélemy; Ciaccio, Natalie; Moore, Jamie M.R.; Shire, Steven J.; Gokarn, Yatin R.

2012-01-01

Weak protein-protein interactions are thought to modulate the viscoelastic properties of concentrated antibody solutions. Predicting the viscoelastic behavior of concentrated antibodies from their dilute solution behavior is of significant interest and remains a challenge. Here, we show that the diffusion interaction parameter (kD), a component of the osmotic second virial coefficient (B2) that is amenable to high-throughput measurement in dilute solutions, correlates well with the viscosity of concentrated monoclonal antibody (mAb) solutions. We measured the kD of 29 different mAbs (IgG1 and IgG4) in four different solvent conditions (low and high ion normality) and found a linear dependence between kD and the exponential coefficient that describes the viscosity concentration profiles (|R| ≥ 0.9). Through experimentally measured effective charge measurements, under low ion normality where the electroviscous effect can dominate, we show that the mAb solution viscosity is poorly correlated with the mAb net charge (|R| ≤ 0.6). With this large data set, our results provide compelling evidence in support of weak intermolecular interactions, in contrast to the notion that the electroviscous effect is important in governing the viscoelastic behavior of concentrated mAb solutions. Our approach is particularly applicable as a screening tool for selecting mAbs with desirable viscosity properties early during lead candidate selection. PMID:22828333

A solution-state NMR approach to elucidating pMDI-wood bonding mechanisms in loblolly pine

Treesearch

Daniel Joseph Yelle

2009-01-01

Solution-state NMR spectroscopy is a powerful tool for unambiguously determining the existence or absence of covalent chemical bonds between wood components and adhesives. Finely ground wood cell wall material dissolves in a solvent system containing DMSO-d6 and NMI-d6, keeping wood component polymers intact and in a near-...

A quasi-3D wire approach to model pulmonary airflow in human airways.

PubMed

Kannan, Ravishekar; Chen, Z J; Singh, Narender; Przekwas, Andrzej; Delvadia, Renishkumar; Tian, Geng; Walenga, Ross

2017-07-01

The models used for modeling the airflow in the human airways are either 0-dimensional compartmental or full 3-dimensional (3D) computational fluid dynamics (CFD) models. In the former, airways are treated as compartments, and the computations are performed with several assumptions, thereby generating a low-fidelity solution. The CFD method displays extremely high fidelity since the solution is obtained by solving the conservation equations in a physiologically consistent geometry. However, CFD models (1) require millions of degrees of freedom to accurately describe the geometry and to reduce the discretization errors, (2) have convergence problems, and (3) require several days to simulate a few breathing cycles. In this paper, we present a novel, fast-running, and robust quasi-3D wire model for modeling the airflow in the human lung airway. The wire mesh is obtained by contracting the high-fidelity lung airway surface mesh to a system of connected wires, with well-defined radii. The conservation equations are then solved in each wire. These wire meshes have around O(1000) degrees of freedom and hence are 3000 to 25 000 times faster than their CFD counterparts. The 3D spatial nature is also preserved since these wires are contracted out of the actual lung STL surface. The pressure readings between the 2 approaches showed minor difference (maximum error = 15%). In general, this formulation is fast and robust, allows geometric changes, and delivers high-fidelity solutions. Hence, this approach has great potential for more complicated problems including modeling of constricted/diseased lung sections and for calibrating the lung flow resistances through parameter inversion. Copyright © 2016 John Wiley & Sons, Ltd.

Hierarchical Approach to 'Atomistic' 3-D MOSFET Simulation

NASA Technical Reports Server (NTRS)

Asenov, Asen; Brown, Andrew R.; Davies, John H.; Saini, Subhash

1999-01-01

We present a hierarchical approach to the 'atomistic' simulation of aggressively scaled sub-0.1 micron MOSFET's. These devices are so small that their characteristics depend on the precise location of dopant atoms within them, not just on their average density. A full-scale three-dimensional drift-diffusion atomistic simulation approach is first described and used to verify more economical, but restricted, options. To reduce processor time and memory requirements at high drain voltage, we have developed a self-consistent option based on a solution of the current continuity equation restricted to a thin slab of the channel. This is coupled to the solution of the Poisson equation in the whole simulation domain in the Gummel iteration cycles. The accuracy of this approach is investigated in comparison to the full self-consistent solution. At low drain voltage, a single solution of the nonlinear Poisson equation is sufficient to extract the current with satisfactory accuracy. In this case, the current is calculated by solving the current continuity equation in a drift approximation only, also in a thin slab containing the MOSFET channel. The regions of applicability for the different components of this hierarchical approach are illustrated in example simulations covering the random dopant-induced threshold voltage fluctuations, threshold voltage lowering, threshold voltage asymmetry, and drain current fluctuations.

Comparison of the PHISICS/RELAP5-3D Ring and Block Model Results for Phase I of the OECD MHTGR-350 Benchmark

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

Gerhard Strydom

2014-04-01

The INL PHISICS code system consists of three modules providing improved core simulation capability: INSTANT (performing 3D nodal transport core calculations), MRTAU (depletion and decay heat generation) and a perturbation/mixer module. Coupling of the PHISICS code suite to the thermal hydraulics system code RELAP5-3D has recently been finalized, and as part of the code verification and validation program the exercises defined for Phase I of the OECD/NEA MHTGR 350 MW Benchmark were completed. This paper provides an overview of the MHTGR Benchmark, and presents selected results of the three steady state exercises 1-3 defined for Phase I. For Exercise 1,more » a stand-alone steady-state neutronics solution for an End of Equilibrium Cycle Modular High Temperature Reactor (MHTGR) was calculated with INSTANT, using the provided geometry, material descriptions, and detailed cross-section libraries. Exercise 2 required the modeling of a stand-alone thermal fluids solution. The RELAP5-3D results of four sub-cases are discussed, consisting of various combinations of coolant bypass flows and material thermophysical properties. Exercise 3 combined the first two exercises in a coupled neutronics and thermal fluids solution, and the coupled code suite PHISICS/RELAP5-3D was used to calculate the results of two sub-cases. The main focus of the paper is a comparison of the traditional RELAP5-3D “ring” model approach vs. a much more detailed model that include kinetics feedback on individual block level and thermal feedbacks on a triangular sub-mesh. The higher fidelity of the block model is illustrated with comparison results on the temperature, power density and flux distributions, and the typical under-predictions produced by the ring model approach are highlighted.« less

46 CFR Table 2 to Part 153 - Cargoes Not Regulated Under Subchapters D or O of This Chapter When Carried in Bulk on Non...

Code of Federal Regulations, 2012 CFR

2012-10-01

... Category 2-Amino-2-hydroxymethyl-1,3-propanediol solution III Ammonium hydrogen phosphate solution D...) D Ammonium phosphate, Urea solution, see also Urea, Ammonium phosphate solution D Ammonium..., Magnesium nitrate, Potassium chloride solution III Caramel solutions III Chlorinated paraffins (C14-C17...

Solution Methods for 3D Tomographic Inversion Using A Highly Non-Linear Ray Tracer

NASA Astrophysics Data System (ADS)

Hipp, J. R.; Ballard, S.; Young, C. J.; Chang, M.

2008-12-01

To develop 3D velocity models to improve nuclear explosion monitoring capability, we have developed a 3D tomographic modeling system that traces rays using an implementation of the Um and Thurber ray pseudo- bending approach, with full enforcement of Snell's Law in 3D at the major discontinuities. Due to the highly non-linear nature of the ray tracer, however, we are forced to substantially damp the inversion in order to converge on a reasonable model. Unfortunately the amount of damping is not known a priori and can significantly extend the number of calls of the computationally expensive ray-tracer and the least squares matrix solver. If the damping term is too small the solution step-size produces either an un-realistic model velocity change or places the solution in or near a local minimum from which extrication is nearly impossible. If the damping term is too large, convergence can be very slow or premature convergence can occur. Standard approaches involve running inversions with a suite of damping parameters to find the best model. A better solution methodology is to take advantage of existing non-linear solution techniques such as Levenberg-Marquardt (LM) or quasi-newton iterative solvers. In particular, the LM algorithm was specifically designed to find the minimum of a multi-variate function that is expressed as the sum of squares of non-linear real-valued functions. It has become a standard technique for solving non-linear least squared problems, and is widely adopted in a broad spectrum of disciplines, including the geosciences. At each iteration, the LM approach dynamically varies the level of damping to optimize convergence. When the current estimate of the solution is far from the ultimate solution LM behaves as a steepest decent method, but transitions to Gauss- Newton behavior, with near quadratic convergence, as the estimate approaches the final solution. We show typical linear solution techniques and how they can lead to local minima if the damping is set too low. We also describe the LM technique and show how it automatically determines the appropriate damping factor as it iteratively converges on the best solution. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract DE-AC04- 94AL85000.

Soil moisture flow and nitrate transport through partially saturated zone considering mobile-immobile approach using 3D tank setup

NASA Astrophysics Data System (ADS)

Tomar, J.; Yadav, B. K.

2016-12-01

The aim of this study is to investigate the soil water flow and nitrate movement through vadose zone considering mobile-immobile approach using large scale three dimensional (3D) tank setup. The three dimensional sand tank setup was fabricated having dimension of 60 cm length, 30 cm width and 60 cm height and embedded with horizontal and vertical layers of sampling ports. The tank was filled with a porous media of average size of 0.5 to 1.0 mm homogeneous and nitrate concentration of 300 mg/l was applied with a distributed constant water flux of 150ml/hr. at the top using a sprinkler system. Pore water samples were collected hourly from the sampling ports and were analyzed using UV-spectrophotometer. The soil hydraulic and solute transport parameters were deduced from the laboratory experiments for simulating the considered 3D domain using the mobile-immobile approach. Soil moisture flow and contaminant transport equations are numerically solved for simulating the nitrate movement in the tank setup. The simulated break through curves (BTC) show the nitrate movement is rapid in mobile region by a factor of 1.2 as compared with the immobile region. The results show that the mobile-immobile approach of predicting solute transport in variably saturated zone can be used effectively in field after getting the required parameters using the laboratory experiments under similar environmental conditions. The high concentration 130 ppm was observed in lateral and transverse axis at 05 cm depth. This results will help in further investigation in field and in implementation of decontamination techniques.

A novel heterogeneous algorithm to simulate multiphase flow in porous media on multicore CPU-GPU systems

NASA Astrophysics Data System (ADS)

McClure, J. E.; Prins, J. F.; Miller, C. T.

2014-07-01

Multiphase flow implementations of the lattice Boltzmann method (LBM) are widely applied to the study of porous medium systems. In this work, we construct a new variant of the popular "color" LBM for two-phase flow in which a three-dimensional, 19-velocity (D3Q19) lattice is used to compute the momentum transport solution while a three-dimensional, seven velocity (D3Q7) lattice is used to compute the mass transport solution. Based on this formulation, we implement a novel heterogeneous GPU-accelerated algorithm in which the mass transport solution is computed by multiple shared memory CPU cores programmed using OpenMP while a concurrent solution of the momentum transport is performed using a GPU. The heterogeneous solution is demonstrated to provide speedup of 2.6 × as compared to multi-core CPU solution and 1.8 × compared to GPU solution due to concurrent utilization of both CPU and GPU bandwidths. Furthermore, we verify that the proposed formulation provides an accurate physical representation of multiphase flow processes and demonstrate that the approach can be applied to perform heterogeneous simulations of two-phase flow in porous media using a typical GPU-accelerated workstation.

Is 3D true non linear traveltime tomography reasonable ?

NASA Astrophysics Data System (ADS)

Herrero, A.; Virieux, J.

2003-04-01

The data sets requiring 3D analysis tools in the context of seismic exploration (both onshore and offshore experiments) or natural seismicity (micro seismicity surveys or post event measurements) are more and more numerous. Classical linearized tomographies and also earthquake localisation codes need an accurate 3D background velocity model. However, if the medium is complex and a priori information not available, a 1D analysis is not able to provide an adequate background velocity image. Moreover, the design of the acquisition layouts is often intrinsically 3D and renders difficult even 2D approaches, especially in natural seismicity cases. Thus, the solution relies on the use of a 3D true non linear approach, which allows to explore the model space and to identify an optimal velocity image. The problem becomes then practical and its feasibility depends on the available computing resources (memory and time). In this presentation, we show that facing a 3D traveltime tomography problem with an extensive non-linear approach combining fast travel time estimators based on level set methods and optimisation techniques such as multiscale strategy is feasible. Moreover, because management of inhomogeneous inversion parameters is more friendly in a non linear approach, we describe how to perform a jointly non-linear inversion for the seismic velocities and the sources locations.

Implementation of Flow Tripping Capability in the USM3D Unstructured Flow Solver

NASA Technical Reports Server (NTRS)

Pandya, Mohagna J.; Abdol-Harrid, Khaled S.; Campbell, Richard L.; Frink, Neal T.

2006-01-01

A flow tripping capability is added to an established NASA tetrahedral unstructured parallel Navier-Stokes flow solver, USM3D. The capability is based on prescribing an appropriate profile of turbulence model variables to energize the boundary layer in a plane normal to a specified trip region on the body surface. We demonstrate this approach using the k-e two-equation turbulence model of USM3D. Modification to the solution procedure primarily consists of developing a data structure to identify all unstructured tetrahedral grid cells located in the plane normal to a specified surface trip region and computing a function based on the mean flow solution to specify the modified profile of the turbulence model variables. We leverage this data structure and also show an adjunct approach that is based on enforcing a laminar flow condition on the otherwise fully turbulent flow solution in user specified region. The latter approach is applied for the solutions obtained using other one- and two-equation turbulence models of USM3D. A key ingredient of the present capability is the use of a graphical user-interface tool PREDISC to define a trip region on the body surface in an existing grid. Verification of the present modifications is demonstrated on three cases, namely, a flat plate, the RAE2822 airfoil, and the DLR F6 wing-fuselage configuration.

Implementation of Flow Tripping Capability in the USM3D Unstructured Flow Solver

NASA Technical Reports Server (NTRS)

Pandya, Mohagna J.; Abdol-Hamid, Khaled S.; Campbell, Richard L.; Frink, Neal T.

2006-01-01

A flow tripping capability is added to an established NASA tetrahedral unstructured parallel Navier-Stokes flow solver, USM3D. The capability is based on prescribing an appropriate profile of turbulence model variables to energize the boundary layer in a plane normal to a specified trip region on the body surface. We demonstrate this approach using the k-epsilon two-equation turbulence model of USM3D. Modification to the solution procedure primarily consists of developing a data structure to identify all unstructured tetrahedral grid cells located in the plane normal to a specified surface trip region and computing a function based on the mean flow solution to specify the modified profile of the turbulence model variables. We leverage this data structure and also show an adjunct approach that is based on enforcing a laminar flow condition on the otherwise fully turbulent flow solution in user-specified region. The latter approach is applied for the solutions obtained using other one-and two-equation turbulence models of USM3D. A key ingredient of the present capability is the use of a graphical user-interface tool PREDISC to define a trip region on the body surface in an existing grid. Verification of the present modifications is demonstrated on three cases, namely, a flat plate, the RAE2822 airfoil, and the DLR F6 wing-fuselage configuration.

Non-abelian anyons and topological quantum information processing in 1D wire networks

NASA Astrophysics Data System (ADS)

Alicea, Jason

2012-02-01

Topological quantum computation provides an elegant solution to decoherence, circumventing this infamous problem at the hardware level. The most basic requirement in this approach is the ability to stabilize and manipulate particles exhibiting non-Abelian exchange statistics -- Majorana fermions being the simplest example. Curiously, Majorana fermions have been predicted to arise both in 2D systems, where non-Abelian statistics is well established, and in 1D, where exchange statistics of any type is ill-defined. An important question then arises: do Majorana fermions in 1D hold the same technological promise as their 2D counterparts? In this talk I will answer this question in the affirmative, describing how one can indeed manipulate and harness the non-Abelian statistics of Majoranas in a remarkably simple fashion using networks formed by quantum wires or topological insulator edges.

Refraction statics and seismic imaging: 2-D versus 3-D solutions in the Western Desert of Egypt

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

El-Emam, A.; Nessim, M.

1994-12-31

Careful review of old geophysical and geological data from the Western Desert of Egypt led to the decision of shooting a 3-D seismic survey targeted to solve some of the encountered geophysical problems such as difficulty of tracing the very thin pay zone, identifying the stratigraphic plays and the main two problems of the seismic method in the Western Desert which are statics and poor imaging. In a case history form illustrated by examples, the result of the 3-D solutions will be shown. Furthermore, an analytical approach will be undertaken to clarify and highlight the sources of those geophysical problemsmore » and how the 3-D solution helped in resolving them.« less

Glenn-ht/bem Conjugate Heat Transfer Solver for Large-scale Turbomachinery Models

NASA Technical Reports Server (NTRS)

Divo, E.; Steinthorsson, E.; Rodriquez, F.; Kassab, A. J.; Kapat, J. S.; Heidmann, James D. (Technical Monitor)

2003-01-01

A coupled Boundary Element/Finite Volume Method temperature-forward/flux-hack algorithm is developed for conjugate heat transfer (CHT) applications. A loosely coupled strategy is adopted with each field solution providing boundary conditions for the other in an iteration seeking continuity of temperature and heat flux at the fluid-solid interface. The NASA Glenn Navier-Stokes code Glenn-HT is coupled to a 3-D BEM steady state heat conduction code developed at the University of Central Florida. Results from CHT simulation of a 3-D film-cooled blade section are presented and compared with those computed by a two-temperature approach. Also presented are current developments of an iterative domain decomposition strategy accommodating large numbers of unknowns in the BEM. The blade is artificially sub-sectioned in the span-wise direction, 3-D BEM solutions are obtained in the subdomains, and interface temperatures are averaged symmetrically when the flux is updated while the fluxes are averaged anti-symmetrically to maintain continuity of heat flux when the temperatures are updated. An initial guess for interface temperatures uses a physically-based 1-D conduction argument to provide an effective starting point and significantly reduce iteration. 2-D and 3-D results show the process converges efficiently and offers substantial computational and storage savings. Future developments include a parallel multi-grid implementation of the approach under MPI for computation on PC clusters.

Experimental and Analytical Studies of Shielding Concepts for Point Sources and Jet Noises.

NASA Astrophysics Data System (ADS)

Wong, Raymond Lee Man

This analytical and experimental study explores concepts for jet noise shielding. Model experiments centre on solid planar shields, simulating engine-over-wing installations, and 'sugar scoop' shields. Tradeoff on effective shielding length is set by interference 'edge noise' as the shield trailing edge approaches the spreading jet. Edge noise is minimized by (i) hyperbolic cutouts which trim off the portions of most intense interference between the jet flow and the barrier and (ii) hybrid shields--a thermal refractive extension (a flame); for (ii) the tradeoff is combustion noise. In general, shielding attenuation increases steadily with frequency, following low frequency enhancement by edge noise. Although broadband attenuation is typically only several dB, the reduction of the subjectively weighted perceived noise levels is higher. In addition, calculated ground contours of peak PN dB show a substantial contraction due to shielding: this reaches 66% for one of the 'sugar scoop' shields for the 90 PN dB contour. The experiments are complemented by analytical predictions. They are divided into an engineering scheme for jet noise shielding and more rigorous analysis for point source shielding. The former approach combines point source shielding with a suitable jet source distribution. The results are synthesized into a predictive algorithm for jet noise shielding: the jet is modelled as a line distribution of incoherent sources with narrow band frequency (TURN)(axial distance)('-1). The predictive version agrees well with experiment (1 to 1.5 dB) up to moderate frequencies. The insertion loss deduced from the point source measurements for semi-infinite as well as finite rectangular shields agrees rather well with theoretical calculation based on the exact half plane solution and the superposition of asymptotic closed-form solutions. An approximate theory, the Maggi-Rubinowicz line integral, is found to yield reasonable predictions for thin barriers including cutouts if a certain correction is applied. The more exact integral equation approach (solved numerically) is applied to a more demanding geometry: a half round sugar scoop shield. It is found that the solutions of integral equation derived from Helmholtz formula in normal derivative form show satisfactory agreement with measurements.

Establishing Approaches to Modeling the Ares I-X and Ares I Roll Control System with Free-stream Interaction

NASA Technical Reports Server (NTRS)

Pao, S. Paul; Deere, Karen A.; Abdol-Hamid, Khales S.

2011-01-01

Approaches were established for modeling the roll control system and analyzing the jet interactions of the activated roll control system on Ares-type configurations using the USM3D Navier-Stokes solver. Components of the modeling approach for the roll control system include a choice of turbulence models, basis for computing a dynamic equivalence of the real gas rocket exhaust flow in terms of an ideal gas, and techniques to evaluate roll control system performance for wind tunnel and flight conditions. A simplified Ares I-X configuration was used during the development phase of the roll control system modeling approach. A limited set of Navier-Stokes solutions was obtained for the purposes of this investigation and highlights of the results are included in this paper. The USM3D solutions were compared to equivalent solutions at select flow conditions from a real gas Navier- Stokes solver (Loci-CHEM) and a structured overset grid Navier-Stokes solver (OVERFLOW).

The vertical variability of hyporheic fluxes inferred from riverbed temperature data

NASA Astrophysics Data System (ADS)

Cranswick, Roger H.; Cook, Peter G.; Shanafield, Margaret; Lamontagne, Sebastien

2014-05-01

We present detailed profiles of vertical water flux from the surface to 1.2 m beneath the Haughton River in the tropical northeast of Australia. A 1-D numerical model is used to estimate vertical flux based on raw temperature time series observations from within downwelling, upwelling, neutral, and convergent sections of the hyporheic zone. A Monte Carlo analysis is used to derive error bounds for the fluxes based on temperature measurement error and uncertainty in effective thermal diffusivity. Vertical fluxes ranged from 5.7 m d-1 (downward) to -0.2 m d-1 (upward) with the lowest relative errors for values between 0.3 and 6 m d-1. Our 1-D approach provides a useful alternative to 1-D analytical and other solutions because it does not incorporate errors associated with simplified boundary conditions or assumptions of purely vertical flow, hydraulic parameter values, or hydraulic conditions. To validate the ability of this 1-D approach to represent the vertical fluxes of 2-D flow fields, we compare our model with two simple 2-D flow fields using a commercial numerical model. These comparisons showed that: (1) the 1-D vertical flux was equivalent to the mean vertical component of flux irrespective of a changing horizontal flux; and (2) the subsurface temperature data inherently has a "spatial footprint" when the vertical flux profiles vary spatially. Thus, the mean vertical flux within a 2-D flow field can be estimated accurately without requiring the flow to be purely vertical. The temperature-derived 1-D vertical flux represents the integrated vertical component of flux along the flow path intersecting the observation point. This article was corrected on 6 JUN 2014. See the end of the full text for details.

Eigenvalue Contributon Estimator for Sensitivity Calculations with TSUNAMI-3D

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

Rearden, Bradley T; Williams, Mark L

2007-01-01

Since the release of the Tools for Sensitivity and Uncertainty Analysis Methodology Implementation (TSUNAMI) codes in SCALE [1], the use of sensitivity and uncertainty analysis techniques for criticality safety applications has greatly increased within the user community. In general, sensitivity and uncertainty analysis is transitioning from a technique used only by specialists to a practical tool in routine use. With the desire to use the tool more routinely comes the need to improve the solution methodology to reduce the input and computational burden on the user. This paper reviews the current solution methodology of the Monte Carlo eigenvalue sensitivity analysismore » sequence TSUNAMI-3D, describes an alternative approach, and presents results from both methodologies.« less

Revisiting the Fundamental Analytical Solutions of Heat and Mass Transfer: The Kernel of Multirate and Multidimensional Diffusion

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

Zhou, Quanlin; Oldenburg, Curtis M.; Rutqvist, Jonny

There are two types of analytical solutions of temperature/concentration in and heat/mass transfer through boundaries of regularly shaped 1D, 2D, and 3D blocks. These infinite-series solutions with either error functions or exponentials exhibit highly irregular but complementary convergence at different dimensionless times, t d0. In this paper, approximate solutions were developed by combining the error-function-series solutions for early times and the exponential-series solutions for late times and by using time partitioning at the switchover time, t d0. The combined solutions contain either the leading term of both series for normal-accuracy approximations (with less than 0.003 relative error) or the firstmore » two terms for high-accuracy approximations (with less than 10-7 relative error) for 1D isotropic (spheres, cylinders, slabs) and 2D/3D rectangular blocks (squares, cubes, rectangles, and rectangular parallelepipeds). This rapid and uniform convergence for rectangular blocks was achieved by employing the same time partitioning with individual dimensionless times for different directions and the product of their combined 1D slab solutions. The switchover dimensionless time was determined to minimize the maximum approximation errors. Furthermore, the analytical solutions of first-order heat/mass flux for 2D/3D rectangular blocks were derived for normal-accuracy approximations. These flux equations contain the early-time solution with a three-term polynomial in √td and the late-time solution with the limited-term exponentials for rectangular blocks. The heat/mass flux equations and the combined temperature/concentration solutions form the ultimate kernel for fast simulations of multirate and multidimensional heat/mass transfer in porous/fractured media with millions of low-permeability blocks of varying shapes and sizes.« less

Revisiting the Fundamental Analytical Solutions of Heat and Mass Transfer: The Kernel of Multirate and Multidimensional Diffusion

DOE PAGES

Zhou, Quanlin; Oldenburg, Curtis M.; Rutqvist, Jonny; ...

2017-10-24

There are two types of analytical solutions of temperature/concentration in and heat/mass transfer through boundaries of regularly shaped 1D, 2D, and 3D blocks. These infinite-series solutions with either error functions or exponentials exhibit highly irregular but complementary convergence at different dimensionless times, t d0. In this paper, approximate solutions were developed by combining the error-function-series solutions for early times and the exponential-series solutions for late times and by using time partitioning at the switchover time, t d0. The combined solutions contain either the leading term of both series for normal-accuracy approximations (with less than 0.003 relative error) or the firstmore » two terms for high-accuracy approximations (with less than 10-7 relative error) for 1D isotropic (spheres, cylinders, slabs) and 2D/3D rectangular blocks (squares, cubes, rectangles, and rectangular parallelepipeds). This rapid and uniform convergence for rectangular blocks was achieved by employing the same time partitioning with individual dimensionless times for different directions and the product of their combined 1D slab solutions. The switchover dimensionless time was determined to minimize the maximum approximation errors. Furthermore, the analytical solutions of first-order heat/mass flux for 2D/3D rectangular blocks were derived for normal-accuracy approximations. These flux equations contain the early-time solution with a three-term polynomial in √td and the late-time solution with the limited-term exponentials for rectangular blocks. The heat/mass flux equations and the combined temperature/concentration solutions form the ultimate kernel for fast simulations of multirate and multidimensional heat/mass transfer in porous/fractured media with millions of low-permeability blocks of varying shapes and sizes.« less

A general time-dependent stochastic method for solving Parker's transport equation in spherical coordinates

NASA Astrophysics Data System (ADS)

Pei, C.; Bieber, J. W.; Burger, R. A.; Clem, J.

2010-12-01

We present a detailed description of our newly developed stochastic approach for solving Parker's transport equation, which we believe is the first attempt to solve it with time dependence in 3-D, evolving from our 3-D steady state stochastic approach. Our formulation of this method is general and is valid for any type of heliospheric magnetic field, although we choose the standard Parker field as an example to illustrate the steps to calculate the transport of galactic cosmic rays. Our 3-D stochastic method is different from other stochastic approaches in the literature in several ways. For example, we employ spherical coordinates to integrate directly, which makes the code much more efficient by reducing coordinate transformations. What is more, the equivalence between our stochastic differential equations and Parker's transport equation is guaranteed by Ito's theorem in contrast to some other approaches. We generalize the technique for calculating particle flux based on the pseudoparticle trajectories for steady state solutions and for time-dependent solutions in 3-D. To validate our code, first we show that good agreement exists between solutions obtained by our steady state stochastic method and a traditional finite difference method. Then we show that good agreement also exists for our time-dependent method for an idealized and simplified heliosphere which has a Parker magnetic field and a simple initial condition for two different inner boundary conditions.

Laplace-Beltrami operator and exact solutions for branes

NASA Astrophysics Data System (ADS)

Zheltukhin, A. A.

2013-02-01

Proposed is a new approach to finding exact solutions of nonlinear p-brane equations in D-dimensional Minkowski space based on the use of various initial value constraints. It is shown that the constraints Δx→=0 and Δx→=-Λ(t,σr)x→ give two sets of exact solutions.

Versatile hydrothermal synthesis of one-dimensional composite structures

NASA Astrophysics Data System (ADS)

Luo, Yonglan

2008-12-01

In this paper we report on a versatile hydrothermal approach developed to fabricate one-dimensional (1D) composite structures. Sulfur and selenium formed liquid and adsorbed onto microrods as droplets and subsequently reacted with metallic ion in solution to produce nanoparticles-decorated composite microrods. 1D composites including ZnO/CdS, ZnO/MnS, ZnO/CuS, ZnO/CdSe, and FeOOH/CdS were successfully made using this hydrothermal strategy and the growth mechanism was also discussed. This hydrothermal strategy is simple and green, and can be extended to the synthesis of various 1D composite structures. Moreover, the interaction between the shell nanoparticles and the one-dimensional nanomaterials were confirmed by photoluminescence investigation of ZnO/CdS.

A Model-Based Architecture Approach to Ship Design Linking Capability Needs to System Solutions

DTIC Science & Technology

2012-06-01

NSSM NATO Sea Sparrow Missile RAM Rolling Airframe Missile CIWS Close-In Weapon System 3D Three Dimensional Ps Probability of Survival PHit ...example effectiveness model. The primary MOP is the inverse of the probability of taking a hit (1- PHit ), which in, this study, will be referred to as

Combustion synthesized indium-tin-oxide (ITO) thin film for source/drain electrodes in all solution-processed oxide thin-film transistors

NASA Astrophysics Data System (ADS)

Tue, Phan Trong; Inoue, Satoshi; Takamura, Yuzuru; Shimoda, Tatsuya

2016-06-01

We report combustion solution synthesized (SCS) indium-tin-oxide (ITO) thin film, which is a well-known transparent conductive oxide, for source/drain (S/D) electrodes in solution-processed amorphous zirconium-indium-zinc-oxide TFT. A redox-based combustion synthetic approach is applied to ITO thin film using acetylacetone as a fuel and metal nitrate as oxidizer. The structural and electrical properties of SCS-ITO precursor solution and thin films were systematically investigated with changes in tin concentration, indium metal precursors, and annealing conditions such as temperature, time, and ambient. It was found that at optimal conditions the SCS-ITO thin film exhibited high crystalline quality, atomically smooth surface (RMS ~ 4.1 Å), and low electrical resistivity (4.2 × 10-4 Ω cm). The TFT using SCS-ITO film as the S/D electrodes showed excellent electrical properties with negligible hysteresis. The obtained "on/off" current ratio, subthreshold swing factor, subthreshold voltage, and field-effect mobility were 5 × 107, 0.43 V/decade, 0.7 V, and 2.1 cm2/V s, respectively. The performance and stability of the SCS-ITO TFT are comparable to those of the sputtered-ITO TFT, emphasizing that the SCS-ITO film is a promising candidate for totally solution-processed oxide TFTs.

Quasi 3D modeling of water flow and solute transport in vadose zone and groundwater

NASA Astrophysics Data System (ADS)

Yakirevich, A.; Kuznetsov, M.; Weisbrod, N.; Pachepsky, Y. A.

2013-12-01

The complexity of subsurface flow systems calls for a variety of concepts leading to the multiplicity of simplified flow models. One commonly used simplification is based on the assumption that lateral flow and transport in unsaturated zone is insignificant unless the capillary fringe is involved. In such cases the flow and transport in the unsaturated zone above groundwater level can be simulated as a 1D phenomenon, whereas through groundwater they are viewed as 2D or 3D phenomena. A new approach for a numerical scheme for 3D variably saturated flow and transport is presented. A Quasi-3D approach allows representing flow in the 'vadose zone - aquifer' system by a series of 1D Richards' equations solved in variably-saturated zone and by 3D-saturated flow equation in groundwater (modified MODFLOW code). The 1D and 3D equations are coupled at the phreatic surface in a way that aquifer replenishment is calculated using the Richards' equation, and solving for the moving water table does not require definition of the specific yield parameter. The 3D advection-dispersion equation is solved in the entire domain by the MT3D code. Using implicit finite differences approximation to couple processes in the vadose zone and groundwater provides mass conservation and increase of computational efficiency. The above model was applied to simulate the impact of irrigation on groundwater salinity in the Alto Piura aquifer (Northern Peru). Studies on changing groundwater quality in arid and semi-arid lands show that irrigation return flow is one of the major factors contributing to aquifer salinization. Existing mathematical models do not account explicitly for the solute recycling during irrigation on a daily scale. Recycling occurs throughout the unsaturated and saturated zones, as function of the solute mass extracted from pumping wells. Salt concentration in irrigation water is calculated at each time step as a function of concentration of both surface water and groundwater extracted at specific locations. Three scenarios were considered: (i) use of furrow irrigation and groundwater extraction (the present situation); (ii) increase of groundwater pumping by 50% compared to the first scenario; and (iii) transition from furrow irrigation to drip irrigation, thus decreasing irrigation volume by around 60% compared to the first scenario. Results indicate that in different irrigation areas, the simulated increase rates of total dissolved solids in groundwater vary from 3 to17 mg/L/ year, depending on hydrogeological and hydrochemical conditions, volumes of water extracted, and proportion between surface water and groundwater applied. The transition from furrow irrigation to drip irrigation can decrease the negative impact of return flow on groundwater quality; however drip irrigation causes faster simulated soil salinization compared to furrow irrigation. The quasi 3D modeling appeared to be efficient in elucidating solute recycling effects on soil and groundwater salinity.

Volumetric Forest Change Detection Through Vhr Satellite Imagery

NASA Astrophysics Data System (ADS)

Akca, Devrim; Stylianidis, Efstratios; Smagas, Konstantinos; Hofer, Martin; Poli, Daniela; Gruen, Armin; Sanchez Martin, Victor; Altan, Orhan; Walli, Andreas; Jimeno, Elisa; Garcia, Alejandro

2016-06-01

Quick and economical ways of detecting of planimetric and volumetric changes of forest areas are in high demand. A research platform, called FORSAT (A satellite processing platform for high resolution forest assessment), was developed for the extraction of 3D geometric information from VHR (very-high resolution) imagery from satellite optical sensors and automatic change detection. This 3D forest information solution was developed during a Eurostars project. FORSAT includes two main units. The first one is dedicated to the geometric and radiometric processing of satellite optical imagery and 2D/3D information extraction. This includes: image radiometric pre-processing, image and ground point measurement, improvement of geometric sensor orientation, quasiepipolar image generation for stereo measurements, digital surface model (DSM) extraction by using a precise and robust image matching approach specially designed for VHR satellite imagery, generation of orthoimages, and 3D measurements in single images using mono-plotting and in stereo images as well as triplets. FORSAT supports most of the VHR optically imagery commonly used for civil applications: IKONOS, OrbView - 3, SPOT - 5 HRS, SPOT - 5 HRG, QuickBird, GeoEye-1, WorldView-1/2, Pléiades 1A/1B, SPOT 6/7, and sensors of similar type to be expected in the future. The second unit of FORSAT is dedicated to 3D surface comparison for change detection. It allows users to import digital elevation models (DEMs), align them using an advanced 3D surface matching approach and calculate the 3D differences and volume changes between epochs. To this end our 3D surface matching method LS3D is being used. FORSAT is a single source and flexible forest information solution with a very competitive price/quality ratio, allowing expert and non-expert remote sensing users to monitor forests in three and four dimensions from VHR optical imagery for many forest information needs. The capacity and benefits of FORSAT have been tested in six case studies located in Austria, Cyprus, Spain, Switzerland and Turkey, using optical data from different sensors and with the purpose to monitor forest with different geometric characteristics. The validation run on Cyprus dataset is reported and commented.

Three-dimensional finite elements for the analysis of soil contamination using a multiple-porosity approach

NASA Astrophysics Data System (ADS)

El-Zein, Abbas; Carter, John P.; Airey, David W.

2006-06-01

A three-dimensional finite-element model of contaminant migration in fissured clays or contaminated sand which includes multiple sources of non-equilibrium processes is proposed. The conceptual framework can accommodate a regular network of fissures in 1D, 2D or 3D and immobile solutions in the macro-pores of aggregated topsoils, as well as non-equilibrium sorption. A Galerkin weighted-residual statement for the three-dimensional form of the equations in the Laplace domain is formulated. Equations are discretized using linear and quadratic prism elements. The system of algebraic equations is solved in the Laplace domain and solution is inverted to the time domain numerically. The model is validated and its scope is illustrated through the analysis of three problems: a waste repository deeply buried in fissured clay, a storage tank leaking into sand and a sanitary landfill leaching into fissured clay over a sand aquifer.

Facile and one-pot solution synthesis of several kinds of 3D hierarchical flower-like α-Bi2O3 microspheres

NASA Astrophysics Data System (ADS)

Wang, Yajun; Li, Zexue; Yu, Haiyang; Feng, Changgen

2016-09-01

Several kinds of three-dimensional (3D) hierarchical constructed flower-like α-Bi2O3 microspheres were prepared successfully via a simple solution precipitation synthesis at 95∘C and ambient atmospheric pressure in 1h. The synthesis process was operated in ethanol-water system as solvent with the assistance of glycerin and oleic acid as capping agents. These flower-like α-Bi2O3 architectures with diameter of several micrometers were 3D self-assembled from nanorods or nanocubes step by step. By adjusting the concentration of the capping agents, various flower-like α-Bi2O3 microspheres were obtained. The formation of the flower-like superstructures was attributed to the modification of nucleation and growth kinetics, and the guidance of self-assembly approach by capping agents. The formation mechanism of these microstructures was discussed briefly.

Causal Structure around Spinning 5-DIMENSIONAL Cosmic Strings

NASA Astrophysics Data System (ADS)

Slagter, Reinoud Jan

2008-09-01

We present a numerical solution of a stationary 5-dimensional spinning cosmic string in the Einstein-Yang-Mills (EYM) model, where the extra bulk coordinate ψ is periodic. It turns out that when gψψ approaches zero, i.e., a closed time-like curve (CTC) would appear, the solution becomes singular. We also investigated the geometrical structure of the static 5D cosmic string. Two opposite moving 5D strings could, in contrast with the 4D case, fulfil the Gott condition for CTC formation.

Contactless Determination of Electrical Conductivity of One-Dimensional Nanomaterials by Solution-Based Electro-orientation Spectroscopy

DOE PAGES

Akin, Cevat; Yi, Jingang; Feldman, Leonard C.; ...

2015-05-05

For nanowires of the same composition, and even fabricated within the same batch, often exhibit electrical conductivities that can vary by orders of magnitude. Unfortunately, existing electrical characterization methods are time-consuming, making the statistical survey of highly variable samples essentially impractical. Here, we demonstrate a contactless, solution-based method to efficiently measure the electrical conductivity of 1D nanomaterials based on their transient alignment behavior in ac electric fields of different frequencies. In comparison with direct transport measurements by probe-based scanning tunneling microscopy shows that electro-orientation spectroscopy can quantitatively measure nanowire conductivity over a 5-order-of-magnitude range, 10–5–1 Ω–1 m–1 (corresponding to resistivitiesmore » in the range 102–107 Ω·cm). With this method, we statistically characterize the conductivity of a variety of nanowires and find significant variability in silicon nanowires grown by metal-assisted chemical etching from the same wafer. We also find that the active carrier concentration of n-type silicon nanowires is greatly reduced by surface traps and that surface passivation increases the effective conductivity by an order of magnitude. Moreover, this simple method makes electrical characterization of insulating and semiconducting 1D nanomaterials far more efficient and accessible to more researchers than current approaches. Electro-orientation spectroscopy also has the potential to be integrated with other solution-based methods for the high-throughput sorting and manipulation of 1D nanomaterials for postgrowth device assembly.« less

A New Method for 3D Radiative Transfer with Adaptive Grids

NASA Astrophysics Data System (ADS)

Folini, D.; Walder, R.; Psarros, M.; Desboeufs, A.

2003-01-01

We present a new method for 3D NLTE radiative transfer in moving media, including an adaptive grid, along with some test examples and first applications. The central features of our approach we briefly outline in the following. For the solution of the radiative transfer equation, we make use of a generalized mean intensity approach. In this approach, the transfer eqation is solved directly, instead of using the moments of the transfer equation, thus avoiding the associated closure problem. In a first step, a system of equations for the transfer of each directed intensity is set up, using short characteristics. Next, the entity of systems of equations for each directed intensity is re-formulated in the form of one system of equations for the angle-integrated mean intensity. This system then is solved by a modern, fast BiCGStab iterative solver. An additional advantage of this procedure is that convergence rates barely depend on the spatial discretization. For the solution of the rate equations we use Housholder transformations. Lines are treated by a 3D generalization of the well-known Sobolev-approximation. The two parts, solution of the transfer equation and solution of the rate equations, are iteratively coupled. We recently have implemented an adaptive grid, which allows for recursive refinement on a cell-by-cell basis. The spatial resolution, which is always a problematic issue in 3D simulations, we can thus locally reduce or augment, depending on the problem to be solved.

Methods in the study of discrete upper hybrid waves

NASA Astrophysics Data System (ADS)

Yoon, P. H.; Ye, S.; Labelle, J.; Weatherwax, A. T.; Menietti, J. D.

2007-11-01

Naturally occurring plasma waves characterized by fine frequency structure or discrete spectrum, detected by satellite, rocket-borne instruments, or ground-based receivers, can be interpreted as eigenmodes excited and trapped in field-aligned density structures. This paper overviews various theoretical methods to study such phenomena for a one-dimensional (1-D) density structure. Among the various methods are parabolic approximation, eikonal matching, eigenfunction matching, and full numerical solution based upon shooting method. Various approaches are compared against the full numerical solution. Among the analytic methods it is found that the eigenfunction matching technique best approximates the actual numerical solution. The analysis is further extended to 2-D geometry. A detailed comparative analysis between the eigenfunction matching and fully numerical methods is carried out for the 2-D case. Although in general the two methods compare favorably, significant differences are also found such that for application to actual observations it is prudent to employ the fully numerical method. Application of the methods developed in the present paper to actual geophysical problems will be given in a companion paper.

Aggregation of LoD 1 building models as an optimization problem

NASA Astrophysics Data System (ADS)

Guercke, R.; Götzelmann, T.; Brenner, C.; Sester, M.

3D city models offered by digital map providers typically consist of several thousands or even millions of individual buildings. Those buildings are usually generated in an automated fashion from high resolution cadastral and remote sensing data and can be very detailed. However, not in every application such a high degree of detail is desirable. One way to remove complexity is to aggregate individual buildings, simplify the ground plan and assign an appropriate average building height. This task is computationally complex because it includes the combinatorial optimization problem of determining which subset of the original set of buildings should best be aggregated to meet the demands of an application. In this article, we introduce approaches to express different aspects of the aggregation of LoD 1 building models in the form of Mixed Integer Programming (MIP) problems. The advantage of this approach is that for linear (and some quadratic) MIP problems, sophisticated software exists to find exact solutions (global optima) with reasonable effort. We also propose two different heuristic approaches based on the region growing strategy and evaluate their potential for optimization by comparing their performance to a MIP-based approach.

Measurement of diffusion in fluid systems: Applications to the supercritical fluid region

NASA Astrophysics Data System (ADS)

Bruno, Thomas J.

1994-04-01

The experimental procedures that are applicable to the measurement of diffusion in supercritical fluid solutions are reviewed. This topic is of great importance to the proper design of advanced aircraft and turbine fuels, since the fuels on these aircraft may sometimes operate under supercritical fluid conditions. More specifically, we will consider measurements of the binary interaction diffusion coefficient D exp 12 of a solute (species 1) and the solvent (species 2). In this discussion, the supercritical fluid is species 2, and the solute, species 1, will be at a relatively low concentration, sometimes approaching infinite dilution. After a brief introduction to the concept of diffusion, we will discuss in detail the use of chromatographic methods, and then briefly treat light scattering, nuclear magnetic resonance spectra, and physical methods.

Compositions of supersaturated solutions for enhanced growth of {alpha}-NiSO{sub 4} . 6H{sub 2}O, Me{sub 2}Ni(SO{sub 4}){sub 2} . 6H{sub 2}O, MeH{sub 2}PO{sub 4} [Me = Li, Na, K, Rb, Cs, NH{sub 4}], and K(H{sub x}D{sub 1-x}){sub 2}PO{sub 4} single crystals

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

Soboleva, L. V., E-mail: afkonst@ns.crys.ras.ru

2008-05-15

The possibility of determining the optimal compositions and temperatures of supersaturated solutions for enhanced growth of single crystals of congruently and incongruently dissolving solid phases from the solubility diagrams of ternary systems is shown, and this approach is justified. The NiSO{sub 4}-H{sub 2}SO{sub 4}-H{sub 2}O, Me{sub 2}SO{sub 4}-NiSO{sub 4}-H{sub 2}O, and Me{sub 2}O-P{sub 2}O{sub 5}-H{sub 2}O(D{sub 2}O) systems have been used to determine the optimal compositions and temperatures of supersaturated solutions for growth of {alpha}-NiSO{sub 4} . 6H{sub 2}O, Me{sub 2}Ni(SO{sub 4}){sub 2} . 6H{sub 2}O, MeH{sub 2}PO{sub 4} [Me = Li, Na, K, Rb, Cs, NH{sub 4}], and Kmore » (H{sub x} D{sub 1-x}){sub 2}PO{sub 4} (D is deuterium) single crystals.« less

Efficient dense blur map estimation for automatic 2D-to-3D conversion

NASA Astrophysics Data System (ADS)

Vosters, L. P. J.; de Haan, G.

2012-03-01

Focus is an important depth cue for 2D-to-3D conversion of low depth-of-field images and video. However, focus can be only reliably estimated on edges. Therefore, Bea et al. [1] first proposed an optimization based approach to propagate focus to non-edge image portions, for single image focus editing. While their approach produces accurate dense blur maps, the computational complexity and memory requirements for solving the resulting sparse linear system with standard multigrid or (multilevel) preconditioning techniques, are infeasible within the stringent requirements of the consumer electronics and broadcast industry. In this paper we propose fast, efficient, low latency, line scanning based focus propagation, which mitigates the need for complex multigrid or (multilevel) preconditioning techniques. In addition we propose facial blur compensation to compensate for false shading edges that cause incorrect blur estimates in people's faces. In general shading leads to incorrect focus estimates, which may lead to unnatural 3D and visual discomfort. Since visual attention mostly tends to faces, our solution solves the most distracting errors. A subjective assessment by paired comparison on a set of challenging low-depth-of-field images shows that the proposed approach achieves equal 3D image quality as optimization based approaches, and that facial blur compensation results in a significant improvement.

Simultaneous quantification of soil phosphorus labile pool and desorption kinetics using DGTs and 3D-DIFS

NASA Astrophysics Data System (ADS)

Menezes-Blackburn, Daniel; Sun, Jiahui; Lehto, Niklas; Zhang, Hao; Stutter, Marc; Giles, Courtney D.; Darch, Tegan; George, Timothy S.; Shand, Charles; Lumsdon, David; Blackwell, Martin; Wearing, Catherine; Cooper, Patricia; Wendler, Renate; Brown, Lawrie; Haygarth, Philip M.

2017-04-01

The phosphorus (P) labile pool and desorption kinetics were simultaneously evaluated in ten representative UK soils using the technique of Diffusive gradients in thin films (DGT). The DGT-induced fluxes in soil and sediments model (DIFS) was fitted to the time series of DGT deployment (1h to 240h). The desorbable P concentration (labile P) was obtained by multiplying the fitted Kd by the soil solution P concentration obtained using Diffusive Equilibration in Thin Films (DET) devices. The labile P was then compared to several soil P extracts including Olsen P, Resin P, FeO-P and water extractable P, in order to assess if these analytical procedures can be used to represent the labile P across different soils. The Olsen P, commonly used as a representation of the soil labile P pool, overestimated the desorbable P concentration by a seven fold factor. The use of this approach for the quantification of soil P desorption kinetics parameters was somewhat unprecise, showing a wide range of equally valid solutions for the response of the system P equilibration time (Tc). Additionally, the performance of different DIFS model versions (1D, 2D and 3D) was compared. Although these models had a good fit to experimental DGT time series data, the fitted parameters showed a poor agreement between different model versions. The limitations of the DIFS model family are associated with the assumptions taken in the modelling approach and the 3D version is here considered to be the most precise among them.

On reducing bumps at pavement-bridge interface.

DOT National Transportation Integrated Search

2010-12-21

This report contains the causes and long-term solutions to the bumps at bridge/approach slab and/or approach slab/pavement interface. A research was conducted on both structural and geotechnical aspects of an approach slab. : A 3-D finite element ana...

Revisiting the Fundamental Analytical Solutions of Heat and Mass Transfer: The Kernel of Multirate and Multidimensional Diffusion

NASA Astrophysics Data System (ADS)

Zhou, Quanlin; Oldenburg, Curtis M.; Rutqvist, Jonny; Birkholzer, Jens T.

2017-11-01

There are two types of analytical solutions of temperature/concentration in and heat/mass transfer through boundaries of regularly shaped 1-D, 2-D, and 3-D blocks. These infinite-series solutions with either error functions or exponentials exhibit highly irregular but complementary convergence at different dimensionless times, td. In this paper, approximate solutions were developed by combining the error-function-series solutions for early times and the exponential-series solutions for late times and by using time partitioning at the switchover time, td0. The combined solutions contain either the leading term of both series for normal-accuracy approximations (with less than 0.003 relative error) or the first two terms for high-accuracy approximations (with less than 10-7 relative error) for 1-D isotropic (spheres, cylinders, slabs) and 2-D/3-D rectangular blocks (squares, cubes, rectangles, and rectangular parallelepipeds). This rapid and uniform convergence for rectangular blocks was achieved by employing the same time partitioning with individual dimensionless times for different directions and the product of their combined 1-D slab solutions. The switchover dimensionless time was determined to minimize the maximum approximation errors. Furthermore, the analytical solutions of first-order heat/mass flux for 2-D/3-D rectangular blocks were derived for normal-accuracy approximations. These flux equations contain the early-time solution with a three-term polynomial in √td and the late-time solution with the limited-term exponentials for rectangular blocks. The heat/mass flux equations and the combined temperature/concentration solutions form the ultimate kernel for fast simulations of multirate and multidimensional heat/mass transfer in porous/fractured media with millions of low-permeability blocks of varying shapes and sizes.

Some new exact solitary wave solutions of the van der Waals model arising in nature

NASA Astrophysics Data System (ADS)

Bibi, Sadaf; Ahmed, Naveed; Khan, Umar; Mohyud-Din, Syed Tauseef

2018-06-01

This work proposes two well-known methods, namely, Exponential rational function method (ERFM) and Generalized Kudryashov method (GKM) to seek new exact solutions of the van der Waals normal form for the fluidized granular matter, linked with natural phenomena and industrial applications. New soliton solutions such as kink, periodic and solitary wave solutions are established coupled with 2D and 3D graphical patterns for clarity of physical features. Our comparison reveals that the said methods excel several existing methods. The worked-out solutions show that the suggested methods are simple and reliable as compared to many other approaches which tackle nonlinear equations stemming from applied sciences.

On Hilbert-Schmidt norm convergence of Galerkin approximation for operator Riccati equations

NASA Technical Reports Server (NTRS)

Rosen, I. G.

1988-01-01

An abstract approximation framework for the solution of operator algebraic Riccati equations is developed. The approach taken is based on a formulation of the Riccati equation as an abstract nonlinear operator equation on the space of Hilbert-Schmidt operators. Hilbert-Schmidt norm convergence of solutions to generic finite dimensional Galerkin approximations to the Riccati equation to the solution of the original infinite dimensional problem is argued. The application of the general theory is illustrated via an operator Riccati equation arising in the linear-quadratic design of an optimal feedback control law for a 1-D heat/diffusion equation. Numerical results demonstrating the convergence of the associated Hilbert-Schmidt kernels are included.

Accelerated and decelerated expansion in a causal dissipative cosmology

NASA Astrophysics Data System (ADS)

Cruz, Miguel; Cruz, Norman; Lepe, Samuel

2017-12-01

In this work we explore a new cosmological solution for an universe filled with one dissipative fluid, described by a barotropic equation of state (EoS) p =ω ρ , in the framework of the full Israel-Stewart theory. The form of the bulk viscosity has been assumed of the form ξ =ξ0ρ1 /2. The relaxation time is taken to be a function of the EoS, the bulk viscosity and the speed of bulk viscous perturbations, cb. The solution presents an initial singularity, where the curvature scalar diverges as the scale factor goes to zero. Depending on the values for ω , ξ0, cb accelerated and decelerated cosmic expansion can be obtained. In the case of accelerated expansion, the viscosity drives the effective EoS to be of quintessence type, for the single fluid with positive pressure. Nevertheless, we show that only the solution with decelerated expansion satisfies the thermodynamics conditions d S /d t >0 (growth of the entropy) and d2S /d t2<0 (convexity condition). We show that an exact stiff matter EoS is not allowed in the framework of the full causal thermodynamic approach; and in the case of a EoS very close to the stiff matter regime, we found that dissipative effects becomes negligible so the entropy remains constant. Finally, we show numerically that the solution is stable under small perturbations.

Accelerated degradation of methyl iodide by agrochemicals.

PubMed

Zheng, Wei; Papiernik, Sharon K; Guo, Mingxin; Yates, Scott R

2003-01-29

The fumigant methyl iodide (MeI, iodomethane) is considered a promising alternative to methyl bromide (MeBr) for soil-borne pest control in high-cash-value crops. However, the high vapor pressure of MeI results in emissions of a significant proportion of the applied mass into the ambient air, and this may lead to pollution of the environment. Integrating the application of certain agrochemicals with soil fumigation provides a novel approach to reduce excessive fumigant emissions. This study investigated the potential for several agrochemicals that are commonly used in farming operations, including fertilizers and nitrification inhibitors, to transform MeI in aqueous solution. The pseudo-first-order hydrolysis half-life (t(1/2)) of MeI was approximately 108 d, while the transformation of MeI in aqueous solutions containing selected agrochemicals was more rapid, with t(1/2) < 100 d (t(1/2) < 0.5 d in some solutions containing nitrification inhibitors). The influence of these agrochemicals on the rate of MeI degradation in soil was also determined. Adsorption to soil apparently reduced the availability of some nitrification inhibitors in the soil aqueous phase and lowered the degradation rate in soil. In contrast, addition of the nitrification inhibitors thiourea and allylthiourea to soil significantly accelerated the degradation of MeI, possibly due to soil surface catalysis. The t(1/2) of MeI was <20 h in thiourea- and allylthiourea-amended soil, considerably less than that in unamended soil (t(1/2) > 300 h).

Comparative efficacy of contact lens disinfection solutions.

PubMed

Lowe, R; Vallas, V; Brennan, N A

1992-01-01

Using the D value method of analysis, we evaluated the relative antimicrobial effectiveness of eight contact lens disinfection solutions against a standard population of challenge organisms as defined in the Microbiological Guidelines proposed by the Food and Drug Administration (FDA). Six bacteria (Escherichia coli, Staphylococcus aureus, S. epidermidis, Streptococcus pneumoniae, Pseudomonas aeruginosa, and Serratia marcescens) and two fungi (Aspergillus fumigatus, Candida albicans) were investigated. The disinfectants included hydrogen peroxide (AOSept, MiraSept, Oxysept), chlorine-based solutions (Aerotab and Softab), soaking solutions containing synthetic, high molecular weight preservatives (ReNu and Opti-Free) and a thimerosal preserved soaking solution (Hydrocare Cleaning and Soaking Solution). The one-step hydrogen peroxide system (AOSept) was evaluated both with and without the catalytic disk. To facilitate comparison of the disinfecting solutions, we defined a new measure of performance, namely "power" of solution. This has an advantage over the "safety factor" because the solution power is independent of the size of the initial inoculum. Because different approaches to analysis may yield a wide range of D values for one set of survival data we call for adoption of a standardized approach. Our results suggest that one of the chlorine-based solutions fails to meet the FDA recommendations for bacterial challenge. Most solutions performed poorly against mycotic challenge. However, when used over longer disinfecting periods, 3% hydrogen peroxide and the Hydrocare solution gave adequate performance against fungi.

MPACT Theory Manual, Version 2.2.0

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

Downar, Thomas; Collins, Benjamin S.; Gehin, Jess C.

2016-06-09

This theory manual describes the three-dimensional (3-D) whole-core, pin-resolved transport calculation methodology employed in the MPACT code. To provide sub-pin level power distributions with sufficient accuracy, MPACT employs the method of characteristics (MOC) solutions in the framework of a 3-D coarse mesh finite difference (CMFD) formulation. MPACT provides a 3D MOC solution, but also a 2D/1D solution in which the 2D planar solution is provided by MOC and the axial coupling is resolved by one-dimensional (1-D) lower order (diffusion or P3) solutions. In Chapter 2 of the manual, the MOC methodology is described for calculating the regional angular and scalarmore » fluxes from the Boltzmann transport equation. In Chapter 3, the 2D/1D methodology is described, together with the description of the CMFD iteration process involving dynamic homogenization and solution of the multigroup CMFD linear system. A description of the MPACT depletion algorithm is given in Chapter 4, followed by a discussion of the subgroup and ESSM resonance processing methods in Chapter 5. The final Chapter 6 describes a simplified thermal hydraulics model in MPACT.« less

Water-processed carbon nanotube/graphene hybrids with enhanced field emission properties

NASA Astrophysics Data System (ADS)

Song, Meng; Xu, Peng; Song, Yenan; Wang, Xu; Li, Zhenhua; Shang, Xuefu; Wu, Huizhen; Zhao, Pei; Wang, Miao

2015-09-01

Integrating carbon nanotubes (CNTs) and graphene into hybrid structures provides a novel approach to three dimensional (3D) materials with advantageous properties. Here we present a water-processing method to create integrated CNT/graphene hybrids and test their field emission properties. With an optimized mass ratio of CNTs to graphene, the hybrid shows a significantly enhanced field emission performance, such as turn-on electric field of 0.79 V/μm, threshold electric field of 1.05 V/μm, maximum current density of 0.1 mA/cm2, and field enhancement factor of ˜1.3 × 104. The optimized mass ratio for field emission emphasizes the importance of both CNTs and graphene in the hybrid. We also hypothesize a possible mechanism for this enhanced field emission performance from the CNT/graphene hybrid. During the solution treatment, graphene oxide behaves as surfactant sheets for CNTs to form a well dispersed solution, which leads to a better organized 3D structure with more conducting channels for electron transport.

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

Gao, X.; Patel, D.J.

The authors report on two-dimensional proton NMR studies of echinomycin complexes with the self-complementary d(A1-C2-G3-Tr) and d(T1-C2-G3-A4) duplexes in aqueous solution. The exchangeable and nonexchangeable antibiotic and nucleic acid protons in the 1 echinomycin per tetranucleotide duplex complexes have been assigned from analyses of scalar coupling and distance connectivities in two-dimensional data sets records in H/sub 2/O and D/sub 2/O solution. An analysis of the intermolecular NOE patterns for both complexes combined with large upfield imino proton and large downfield phosphorus complexation chemical shift changes demonstrates that the two quinoxaline chromophores of echinomycin bisintercalate into the minor groove surrounding themore » dC-dG step of each tetranucleotide duplex. Further, the quinoxaline rings selectively stack between A1 and C2 bases in the d(ACGT) complex and between T1 and C2 bases in the d(TCGA) complex. The intermolecular NOE patterns and the base and sugar proton chemical shifts for residues C2 and G3 are virtually identical for the d(ACGT) and d(TCGA) complexes. A large set of intermolecular contacts established from nuclear Overhauser effects (NOEs) between antibiotic and nucleic acid protons in the echinomycin-tetranucleotide complexes in solution are consistent with corresponding contacts reported for echinomycin-oligonucleotide complexes in the crystalline state. The authors demonstrate that the G x G base pairs adopt Watson-Crick pairing in both d(ACGT) and d(TCGA) complexes in solution. By contrast, the A1 x T4 base pairs adopt Hoogsteen pairing for the echinomycin-d(A1-C2-G3-Tr) complex while the T1 x A4 base pairs adopt Watson-Crick pairing for the echinomycin-d(T1-C2-G3-A4) complex in aqueous solution. These results emphasize the role of sequence in discriminating between Watson-Crick and Hoogsteen pairs at base pairs flanking the echinomycin bisintercalation site in solution.« less

Toward 2D and 3D imaging of magnetic nanoparticles using EPR measurements.

PubMed

Coene, A; Crevecoeur, G; Leliaert, J; Dupré, L

2015-09-01

Magnetic nanoparticles (MNPs) are an important asset in many biomedical applications. An effective working of these applications requires an accurate knowledge of the spatial MNP distribution. A promising, noninvasive, and sensitive technique to visualize MNP distributions in vivo is electron paramagnetic resonance (EPR). Currently only 1D MNP distributions can be reconstructed. In this paper, the authors propose extending 1D EPR toward 2D and 3D using computer simulations to allow accurate imaging of MNP distributions. To find the MNP distribution belonging to EPR measurements, an inverse problem needs to be solved. The solution of this inverse problem highly depends on the stability of the inverse problem. The authors adapt 1D EPR imaging to realize the imaging of multidimensional MNP distributions. Furthermore, the authors introduce partial volume excitation in which only parts of the volume are imaged to increase stability of the inverse solution and to speed up the measurements. The authors simulate EPR measurements of different 2D and 3D MNP distributions and solve the inverse problem. The stability is evaluated by calculating the condition measure and by comparing the actual MNP distribution to the reconstructed MNP distribution. Based on these simulations, the authors define requirements for the EPR system to cope with the added dimensions. Moreover, the authors investigate how EPR measurements should be conducted to improve the stability of the associated inverse problem and to increase reconstruction quality. The approach used in 1D EPR can only be employed for the reconstruction of small volumes in 2D and 3D EPRs due to numerical instability of the inverse solution. The authors performed EPR measurements of increasing cylindrical volumes and evaluated the condition measure. This showed that a reduction of the inherent symmetry in the EPR methodology is necessary. By reducing the symmetry of the EPR setup, quantitative images of larger volumes can be obtained. The authors found that, by selectively exciting parts of the volume, the authors could increase the reconstruction quality even further while reducing the amount of measurements. Additionally, the inverse solution of this activation method degrades slower for increasing volumes. Finally, the methodology was applied to noisy EPR measurements: using the reduced EPR setup's symmetry and the partial activation method, an increase in reconstruction quality of ≈ 80% can be seen with a speedup of the measurements with 10%. Applying the aforementioned requirements to the EPR setup and stabilizing the EPR measurements showed a tremendous increase in noise robustness, thereby making EPR a valuable method for quantitative imaging of multidimensional MNP distributions.

Low-count PET image restoration using sparse representation

NASA Astrophysics Data System (ADS)

Li, Tao; Jiang, Changhui; Gao, Juan; Yang, Yongfeng; Liang, Dong; Liu, Xin; Zheng, Hairong; Hu, Zhanli

2018-04-01

In the field of positron emission tomography (PET), reconstructed images are often blurry and contain noise. These problems are primarily caused by the low resolution of projection data. Solving this problem by improving hardware is an expensive solution, and therefore, we attempted to develop a solution based on optimizing several related algorithms in both the reconstruction and image post-processing domains. As sparse technology is widely used, sparse prediction is increasingly applied to solve this problem. In this paper, we propose a new sparse method to process low-resolution PET images. Two dictionaries (D1 for low-resolution PET images and D2 for high-resolution PET images) are learned from a group real PET image data sets. Among these two dictionaries, D1 is used to obtain a sparse representation for each patch of the input PET image. Then, a high-resolution PET image is generated from this sparse representation using D2. Experimental results indicate that the proposed method exhibits a stable and superior ability to enhance image resolution and recover image details. Quantitatively, this method achieves better performance than traditional methods. This proposed strategy is a new and efficient approach for improving the quality of PET images.

Extended general relativity: Large-scale antigravity and short-scale gravity with ω=-1 from five-dimensional vacuum

NASA Astrophysics Data System (ADS)

Madriz Aguilar, José Edgar; Bellini, Mauricio

2009-08-01

Considering a five-dimensional (5D) Riemannian spacetime with a particular stationary Ricci-flat metric, we obtain in the framework of the induced matter theory an effective 4D static and spherically symmetric metric which give us ordinary gravitational solutions on small (planetary and astrophysical) scales, but repulsive (anti gravitational) forces on very large (cosmological) scales with ω=-1. Our approach is an unified manner to describe dark energy, dark matter and ordinary matter. We illustrate the theory with two examples, the solar system and the great attractor. From the geometrical point of view, these results follow from the assumption that exists a confining force that make possible that test particles move on a given 4D hypersurface.

FEMFLOW3D; a finite-element program for the simulation of three-dimensional aquifers; version 1.0

USGS Publications Warehouse

Durbin, Timothy J.; Bond, Linda D.

1998-01-01

This document also includes model validation, source code, and example input and output files. Model validation was performed using four test problems. For each test problem, the results of a model simulation with FEMFLOW3D were compared with either an analytic solution or the results of an independent numerical approach. The source code, written in the ANSI x3.9-1978 FORTRAN standard, and the complete input and output of an example problem are listed in the appendixes.

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

PubMed

Hanna, G M; Lau-Cam, C A

1996-01-01

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

Reduction of numerical diffusion in three-dimensional vortical flows using a coupled Eulerian/Lagrangian solution procedure

NASA Technical Reports Server (NTRS)

Felici, Helene M.; Drela, Mark

1993-01-01

A new approach based on the coupling of an Eulerian and a Lagrangian solver, aimed at reducing the numerical diffusion errors of standard Eulerian time-marching finite-volume solvers, is presented. The approach is applied to the computation of the secondary flow in two bent pipes and the flow around a 3D wing. Using convective point markers the Lagrangian approach provides a correction of the basic Eulerian solution. The Eulerian flow in turn integrates in time the Lagrangian state-vector. A comparison of coarse and fine grid Eulerian solutions makes it possible to identify numerical diffusion. It is shown that the Eulerian/Lagrangian approach is an effective method for reducing numerical diffusion errors.

Caries experience of Egyptian adolescents: does the atraumatic restorative treatment approach offer a solution?

PubMed

Mobarak, E H; Shabayek, M M; Mulder, J; Reda, A H; Frencken, J E

2011-01-01

To assess the prevalence and severity of dental caries amongst Egyptian adolescents and the prevalence of carious lesions treatable through the atraumatic restorative treatment (ART) approach. Using a convenient sample procedure, two secondary schools with a dental clinic were selected (967 students, average age: 13.7 ± 0.8 years, range: 12-15). Dental caries was diagnosed using the ART caries criteria, and plaque and calculus were assessed using the Green and Vermillion criteria amongst students grades 1-3 in the dental clinic by 3 calibrated examiners. The effect of the independent variables gender, age, tooth surface, jaw side (left or right) and type of jaw (mandible/maxilla) on dependent caries experience variables and D(2) and D(3) variables were tested using ANOVA. The prevalence of dental caries including enamel lesion (D(2)MFT) amongst the 967 students was 51.4% and that of dental caries excluding enamel lesions (D(3)MFT) was 38.1%. The mean D(2)MFT and D(3)MFT scores were 1.5 and 0.8, respectively. The percentage of teeth filled and extracted was low. Female students had statistically significantly higher mean D(3)MFT/S and D(2)MFT/S scores than males (p < 0.0001). The prevalence of cavitated carious lesions (D(3)) treatable through ART was 48% for score 2 and 28% for score 3. Most of the cavitated lesions were found untreated despite the presence of a dental clinic and a dentist on the school premises. The majority of cavitated lesions without pulp involvement could be treated using the preventive and restorative components of the ART approach. Copyright © 2011 S. Karger AG, Basel.

Thermal Hawking radiation of black hole with supertranslation field

NASA Astrophysics Data System (ADS)

Iofa, Mikhail Z.

2018-01-01

Using the analytical solution for the Schwarzschild metric containing supertranslation field, we consider two main ingredients of calculation of the thermal Hawking black hole radiation: solution for eigenmodes of the d'Alambertian and solution of the geodesic equations for null geodesics. For calculation of Hawking radiation it is essential to determine the behavior of both the eigenmodes and geodesics in the vicinity of horizon. The equation for the eigenmodes is solved, first, perturbatively in the ratio O( C) /M of the supertranslation field to the mass of black hole, and, next, non-perturbatively in the near- horizon region. It is shown that in any order of perturbation theory solution for the eigenmodes in the metric containing supertranslation field differs from solution in the pure Schwarzschild metric by terms of order L 1/2 = (1 - 2 M/r)1/2. In the non-perturbative approach, solution for the eigenmodes differs from solution in the Schwarzschild metric by terms of order L 1/2 which vanish on horizon. Using the simplified form of geodesic equations in vicinity of horizon, it is shown that in vicinity of horizon the null geodesics have the same behavior as in the Schwarzschild metric. As a result, the density matrices of thermal radiation in both cases are the same.

D=10 Chiral Tensionless Super p-BRANES

NASA Astrophysics Data System (ADS)

Bozhilov, P.

We consider a model for tensionless (null) super-p-branes with N chiral supersymmetries in ten-dimensional flat space-time. After establishing the symmetries of the action, we give the general solution of the classical equations of motion in a particular gauge. In the case of a null superstring (p=1) we find the general solution in an arbitrary gauge. Then, using a harmonic superspace approach, the initial algebra of first- and second-class constraints is converted into an algebra of Lorentz-covariant, BFV-irreducible, first-class constraints only. The corresponding BRST charge is as for a first rank dynamical system.

Advanced Secure Optical Image Processing for Communications

NASA Astrophysics Data System (ADS)

Al Falou, Ayman

2018-04-01

New image processing tools and data-processing network systems have considerably increased the volume of transmitted information such as 2D and 3D images with high resolution. Thus, more complex networks and long processing times become necessary, and high image quality and transmission speeds are requested for an increasing number of applications. To satisfy these two requests, several either numerical or optical solutions were offered separately. This book explores both alternatives and describes research works that are converging towards optical/numerical hybrid solutions for high volume signal and image processing and transmission. Without being limited to hybrid approaches, the latter are particularly investigated in this book in the purpose of combining the advantages of both techniques. Additionally, pure numerical or optical solutions are also considered since they emphasize the advantages of one of the two approaches separately.

A Low Frequency Electromagnetic Sensor for Indirect Measurement of Glucose Concentration: In Vitro Experiments in Different Conductive Solutions

PubMed Central

Tura, Andrea; Sbrignadello, Stefano; Cianciavicchia, Domenico; Pacini, Giovanni; Ravazzani, Paolo

2010-01-01

In recent years there has been considerable interest in the study of glucose-induced dielectric property variations of human tissues as a possible approach for non-invasive glycaemia monitoring. We have developed an electromagnetic sensor, and we tested in vitro its ability to estimate variations in glucose concentration of different solutions with similarities to blood (sodium chloride and Ringer-lactate solutions), differing though in the lack of any cellular components. The sensor was able to detect the effect of glucose variations over a wide range of concentrations (∼78–5,000 mg/dL), with a sensitivity of ∼0.22 mV/(mg/dL). Our proposed system may thus be useful in a new approach for non-invasive and non-contact glucose monitoring. PMID:22219665

3D Tensorial Elastodynamics for Isotropic Media on Vertically Deformed Meshes

NASA Astrophysics Data System (ADS)

Shragge, J. C.

2017-12-01

Solutions of the 3D elastodynamic wave equation are sometimes required in industrial and academic applications of elastic reverse-time migration (E-RTM) and full waveform inversion (E-FWI) that involve vertically deformed meshes. Examples include incorporating irregular free-surface topography and handling internal boundaries (e.g., water bottom) directly into the computational meshes. In 3D E-RTM and E-FWI applications, the number of forward modeling simulations can number in the tens of thousands (per iteration), which necessitates the development of stable, accurate and efficient 3D elastodynamics solvers. For topographic scenarios, most finite-difference solution approaches use a change-of-variable strategy that has a number of associated computational challenges, including difficulties in handling of the free-surface boundary condition. In this study, I follow a tensorial approach and use a generalized family of analytic transforms to develop a set of analytic equations for 3D elastodynamics that directly incorporates vertical grid deformations. Importantly, this analytic approach allows for the specification of an analytic free-surface boundary condition appropriate for vertically deformed meshes. These equations are both straightforward and efficient to solve using a velocity-stress formulation with finite-difference (MFD) operators implemented on a fully staggered grid. Moreover, I demonstrate that the use of mimetic finite difference (MFD) methods allows stable, accurate, and efficient numerical solutions to be simulated for typical topographic scenarios. Examples demonstrate that high-quality elastic wavefields can be generated for topographic surfaces exhibiting significant topographic relief.

A revised approach for an exact analytical solution for thermal response in biological tissues significant in therapeutic treatments.

PubMed

Dutta, Jaideep; Kundu, Balaram

2017-05-01

The genesis of the present research paper is to develop a revised exact analytical solution of thermal profile of 1-D Pennes' bioheat equation (PBHE) for living tissues influenced in thermal therapeutic treatments. In order to illustrate the temperature distribution in living tissue both Fourier and non-Fourier model of 1-D PBHE has been solved by 'Separation of variables' technique. Till date most of the research works have been carried out with the constant initial steady temperature of tissue which is not at all relevant for the biological body due to its nonhomogeneous living cells. There should be a temperature variation in the body before the therapeutic treatment. Therefore, a coupled heat transfer in skin surface before therapeutic heating must be taken account for establishment of exact temperature propagation. This approach has not yet been considered in any research work. In this work, an initial condition for solving governing differential equation of heat conduction in biological tissues has been represented as a function of spatial coordinate. In a few research work, initial temperature distribution with PBHE has been coupled in such a way that it eliminates metabolic heat generation. The study has been devoted to establish the comparison of thermal profile between present approach and published theoretical approach for particular initial and boundary conditions inflicted in this investigation. It has been studied that maximum temperature difference of existing approach for Fourier temperature distribution is 19.6% while in case of non-Fourier, it is 52.8%. We have validated our present analysis with experimental results and it has been observed that the temperature response based on the spatial dependent variable initial condition matches more accurately than other approaches. Copyright © 2017 Elsevier Ltd. All rights reserved.

A regularization of the Burgers equation using a filtered convective velocity

NASA Astrophysics Data System (ADS)

Norgard, Greg; Mohseni, Kamran

2008-08-01

This paper examines the properties of a regularization of the Burgers equation in one and multiple dimensions using a filtered convective velocity, which we have dubbed as the convectively filtered Burgers (CFB) equation. A physical motivation behind the filtering technique is presented. An existence and uniqueness theorem for multiple dimensions and a general class of filters is proven. Multiple invariants of motion are found for the CFB equation which are shown to be shared with the viscous and inviscid Burgers equations. Traveling wave solutions are found for a general class of filters and are shown to converge to weak solutions of the inviscid Burgers equation with the correct wave speed. Numerical simulations are conducted in 1D and 2D cases where the shock behavior, shock thickness and kinetic energy decay are examined. Energy spectra are also examined and are shown to be related to the smoothness of the solutions. This approach is presented with the hope of being extended to shock regularization of compressible Euler equations.

Inactivation of Microbiological Contaminants in Drinking Water by Ultraviolet Light Technology: NeoTech Aqua Solutions, Inc.; Ultraviolet Water Treatment System, NeoTech D438™ (Report and VS)

EPA Science Inventory

The NeoTech Aqua Solutions, Inc. D438™ UV Water Treatment System was tested to validate the UV dose delivered by the system using biodosimetry and a set line approach. The set line for 40 mJ/cm2 measured Reduction Equivalent Dose (RED) was based on validation testing at three (3)...

Development of solute transport models in YMPYRÄ framework to simulate solute migration in military shooting and training areas

NASA Astrophysics Data System (ADS)

Warsta, L.; Karvonen, T.

2017-12-01

There are currently 25 shooting and training areas in Finland managed by The Finnish Defence Forces (FDF), where military activities can cause contamination of open waters and groundwater reservoirs. In the YMPYRÄ project, a computer software framework is being developed that combines existing open environmental data and proprietary information collected by FDF with computational models to investigate current and prevent future environmental problems. A data centric philosophy is followed in the development of the system, i.e. the models are updated and extended to handle available data from different areas. The results generated by the models are summarized as easily understandable flow and risk maps that can be opened in GIS programs and used in environmental assessments by experts. Substances investigated with the system include explosives and metals such as lead, and both surface and groundwater dominated areas can be simulated. The YMPYRÄ framework is composed of a three dimensional soil and groundwater flow model, several solute transport models and an uncertainty assessment system. Solute transport models in the framework include particle based, stream tube and finite volume based approaches. The models can be used to simulate solute dissolution from source area, transport in the unsaturated layers to groundwater and finally migration in groundwater to water extraction wells and springs. The models can be used to simulate advection, dispersion, equilibrium adsorption on soil particles, solubility and dissolution from solute phase and dendritic solute decay chains. Correct numerical solutions were confirmed by comparing results to analytical 1D and 2D solutions and by comparing the numerical solutions to each other. The particle based and stream tube type solute transport models were useful as they could complement the traditional finite volume based approach which in certain circumstances produced numerical dispersion due to piecewise solution of the governing equations in computational grids and included computationally intensive and in some cases unstable iterative solutions. The YMPYRÄ framework is being developed by WaterHope, Gain Oy, and SITO Oy consulting companies and funded by FDF.

Electrospinning: A versatile technique for making of 1D growth of nanostructured nanofibers and its applications: An experimental approach

NASA Astrophysics Data System (ADS)

Patil, Jyoti V.; Mali, Sawanta S.; Kamble, Archana S.; Hong, Chang K.; Kim, Jin H.; Patil, Pramod S.

2017-11-01

One dimensional (1D) metal oxide nanostructures (1D-MONS) play a key role in the development of functional devices including energy conversion, energy storage and environmental devices. They are also used for some important biomedical products like wound dressings, filter media, drug delivery and tissue engineering. The electrospinning (ES) is the versatile technique for making of 1D growth of nanostructured nanofibers, an experimental approach and its applications. The present review is focused on the 1D growth of nanostructured nanofibers in different applications like dye sensitized solar cells, perovskite solar cells, fuel cells, lithium ion batteries, redox flow batteries, supercapacitor, photocatalytic, and gas sensors based on ZnO, TiO2, MnO2, WO3, V2O5, NiO, SnO2, Fe2O3 etc. metal oxides, their composites and carbon. This review article presents an introduction to various types of ES techniques and their technical details. Also, the advantages and disadvantages of each ES technique are summarized. The various technical details such as preparative parameters, post-deposition methods, applied electric field, solution feed rate and a distance between a tip to the collector are the key factors in order to obtain exotic 1D nanostructured materials. Also, the lucid literature survey on the growth of nanostructures of various metal oxides and application in different fields are covered in this review. Further, the future perspectives has also been discussed.

Ethanol self-administration and nicotine treatment increase brain levels of CYP2D in African green monkeys

PubMed Central

Miller, R T; Miksys, S; Hoffmann, E; Tyndale, R F

2014-01-01

BACKGROUND AND PURPOSE CYP2D6 metabolizes many centrally acting drugs, neurotoxins and endogenous neurochemicals, and differences in brain levels of CYP2D have been associated with brain function and drug response. Alcohol consumers and smokers have higher levels of CYP2D6 in brain, but not liver, suggesting ethanol and/or nicotine may induce human brain CYP2D6. We investigated the independent and combined effects of chronic ethanol self-administration and nicotine treatment on CYP2D expression in African green monkeys. EXPERIMENTAL APPROACH Forty monkeys were randomized into control, ethanol-only, nicotine-only and ethanol + nicotine groups. Two groups voluntarily self-administered 10% ethanol in sucrose solution for 4 h·day−1, whereas two groups consumed sucrose solution on the same schedule. Two groups received daily s.c. injections of 0.5 mg·kg−1 nicotine in saline bid, whereas two groups were injected with saline on the same schedule. KEY RESULTS Both nicotine and ethanol dose-dependently increased CYP2D in brain; brain mRNA was unaffected, and neither drug altered hepatic CYP2D protein or mRNA. The combination of ethanol and nicotine increased brain CYP2D protein levels to a greater extent than either drug alone (1.2–2.2-fold, P < 0.05 among the eight brain regions assessed). Immunohistochemistry revealed the induction of brain CYP2D protein within specific cell types and regions in the treatment groups. CONCLUSIONS AND IMPLICATIONS Ethanol and nicotine increase brain CYP2D protein levels in monkeys, in a region and treatment-specific manner, suggesting that CNS drug responses, neurodegeneration and personality may be affected among people who consume alcohol and/or nicotine. PMID:24611668

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.)

Investigation of Liquid Surface Rheology of Surfactant Solutions by Droplet Shape Oscillations: Experiments

PubMed

Tian; Holt; Apfel

1997-03-01

The experimental results of droplet shape oscillations are reported and applied to the analysis of surface rheological properties of surfactant solutions. An acoustic levitation technique is used to suspend the test drop in air and excite it into quadrupole shape oscillations. The equilibrium surface tension, Gibbs elasticity, and surface dilatational viscosity are determined from the measurements of droplet static shape under different levitation sound pressure, oscillation frequency, and free damping constant. Aqueous solutions of sodium dodecyl sulfate, dodecyltrimethylammonium bromide, and n-octyl beta-d-glucopyranoside are tested with this system. The concentrations of the solutions are below the critical micelle concentration. For these solutions it is found that the surface Gibbs elasticity approaches a maximum at a moderate concentration, and its value is less than that directly calculated from the state equation of a static liquid surface. The surface dilatational viscosity is found to be in a range around 0.1 cps.

An innovative hybrid 3D analytic-numerical model for air breathing parallel channel counter-flow PEM fuel cells.

PubMed

Tavčar, Gregor; Katrašnik, Tomaž

2014-01-01

The parallel straight channel PEM fuel cell model presented in this paper extends the innovative hybrid 3D analytic-numerical (HAN) approach previously published by the authors with capabilities to address ternary diffusion systems and counter-flow configurations. The model's core principle is modelling species transport by obtaining a 2D analytic solution for species concentration distribution in the plane perpendicular to the cannel gas-flow and coupling consecutive 2D solutions by means of a 1D numerical pipe-flow model. Electrochemical and other nonlinear phenomena are coupled to the species transport by a routine that uses derivative approximation with prediction-iteration. The latter is also the core of the counter-flow computation algorithm. A HAN model of a laboratory test fuel cell is presented and evaluated against a professional 3D CFD simulation tool showing very good agreement between results of the presented model and those of the CFD simulation. Furthermore, high accuracy results are achieved at moderate computational times, which is owed to the semi-analytic nature and to the efficient computational coupling of electrochemical kinetics and species transport.

Using Heat Pulses for Quantifying 3d Seepage Velocity in Groundwater-Surface Water Interactions, Considering Source Size, Regime, and Dispersion

NASA Astrophysics Data System (ADS)

Zlotnik, V. A.; Tartakovsky, D. M.

2017-12-01

The study is motivated by rapid proliferation of field methods for measurements of seepage velocity using heat tracing and is directed to broadening their potential for studies of groundwater-surface water interactions, and hyporheic zone in particular. In vast majority, existing methods assume vertical or horizontal, uniform, 1D seepage velocity. Often, 1D transport assumed as well, and analytical models of heat transport by Suzuki-Stallman are heavily used to infer seepage velocity. However, both of these assumptions (1D flow and 1D transport) are violated due to the flow geometry, media heterogeneity, and localized heat sources. Attempts to apply more realistic conceptual models still lack full 3D view, and known 2D examples are treated numerically, or by making additional simplifying assumptions about velocity orientation. Heat pulse instruments and sensors already offer an opportunity to collect data sufficient for 3D seepage velocity identification at appropriate scale, but interpretation tools for groundwater-surface water interactions in 3D have not been developed yet. We propose an approach that can substantially improve capabilities of already existing field instruments without additional measurements. Proposed closed-form analytical solutions are simple and well suited for using in inverse modeling. Field applications and ramifications for applications, including data analysis are discussed. The approach simplifies data collection, determines 3D seepage velocity, and facilitates interpretation of relations between heat transport parameters, fluid flow, and media properties. Results are obtained using tensor properties of transport parameters, Green's functions, and rotational coordinate transformations using the Euler angles

A time-dependent neutron transport method of characteristics formulation with time derivative propagation

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

Hoffman, Adam J., E-mail: adamhoff@umich.edu; Lee, John C., E-mail: jcl@umich.edu

2016-02-15

A new time-dependent Method of Characteristics (MOC) formulation for nuclear reactor kinetics was developed utilizing angular flux time-derivative propagation. This method avoids the requirement of storing the angular flux at previous points in time to represent a discretized time derivative; instead, an equation for the angular flux time derivative along 1D spatial characteristics is derived and solved concurrently with the 1D transport characteristic equation. This approach allows the angular flux time derivative to be recast principally in terms of the neutron source time derivatives, which are approximated to high-order accuracy using the backward differentiation formula (BDF). This approach, called Sourcemore » Derivative Propagation (SDP), drastically reduces the memory requirements of time-dependent MOC relative to methods that require storing the angular flux. An SDP method was developed for 2D and 3D applications and implemented in the computer code DeCART in 2D. DeCART was used to model two reactor transient benchmarks: a modified TWIGL problem and a C5G7 transient. The SDP method accurately and efficiently replicated the solution of the conventional time-dependent MOC method using two orders of magnitude less memory.« less

Postrigor citric acid enhancement can alter cooked color but not fresh color of dark-cutting beef.

PubMed

Stackhouse, R J; Apple, J K; Yancey, J W S; Keys, C A; Johnson, T M; Mehall, L N

2016-04-01

In 2 experiments, dark-cutting (DC) beef strip loins were used to test the effects of citric acid-enhancement pH on visual and instrumental color of fresh and cooked steaks. In Exp. 1 and 2, each DC (mean pH = 6.57 and 6.65, respectively) and normal-pH, low USDA Choice (CH; mean pH = 5.48 and 5.51, respectively) strip loin was cut into 2 equal-length sections, and DC sections were injected to 111% of raw section weight with pH 3.5 to 5.0 (Exp. 1) or pH 2.0 to 3.5 (Exp. 2) solutions made by mixing citric acid in either 0.05% orthophosphate (PO) solution or tap water (HO) base solutions (Exp. 1) and 0.5% PO or 0.5% tripolyphosphate solution base solutions (Exp. 2). After enhancement, sections were cut into steaks, which were assigned to either 5 d of simulated retail display or cooked to 71°C for cooked color measurement. Postenhancement pH of DC steaks enhanced with pH 3.5 to 5.0 solutions did not ( ≥ 0.180) differ from that of nonenhanced DC steaks (Exp. 1) but linearly decreased ( < 0.001) as solution pH decreased from 3.5 to 2.0 (Exp. 2). Even though fresh color scores were increased ( < 0.001) by citric acid enhancement over untreated DC steaks during the first 3 d of display, fresh steak color never ( < 0.001) approached that of nonenhanced CH steaks. When compared with nonenhanced DC steaks, enhancement with pH 3.5 to 5.0 solutions received lower cooked color scores, whereas enhancing DC sections with pH 2.5 solutions produced cooked color and degree-of-doneness scores similar ( ≥ 0.113) to those of nonenhanced CH steaks (Exp. 2). Results indicated that the pH of citric acid enhancement solutions, regardless of base solution, were insufficient to improve the fresh color of DC beef; however, enhancement with pH 2.5 citric acid solutions effectively eliminated the persistent red cooked color typically associated with DC beef comparable with that of normal-pH beef.

Effective one-dimensional approach to the source reconstruction problem of three-dimensional inverse optoacoustics

NASA Astrophysics Data System (ADS)

Stritzel, J.; Melchert, O.; Wollweber, M.; Roth, B.

2017-09-01

The direct problem of optoacoustic signal generation in biological media consists of solving an inhomogeneous three-dimensional (3D) wave equation for an initial acoustic stress profile. In contrast, the more defiant inverse problem requires the reconstruction of the initial stress profile from a proper set of observed signals. In this article, we consider an effectively 1D approach, based on the assumption of a Gaussian transverse irradiation source profile and plane acoustic waves, in which the effects of acoustic diffraction are described in terms of a linear integral equation. The respective inverse problem along the beam axis can be cast into a Volterra integral equation of the second kind for which we explore here efficient numerical schemes in order to reconstruct initial stress profiles from observed signals, constituting a methodical progress of computational aspects of optoacoustics. In this regard, we explore the validity as well as the limits of the inversion scheme via numerical experiments, with parameters geared toward actual optoacoustic problem instances. The considered inversion input consists of synthetic data, obtained in terms of the effectively 1D approach, and, more generally, a solution of the 3D optoacoustic wave equation. Finally, we also analyze the effect of noise and different detector-to-sample distances on the optoacoustic signal and the reconstructed pressure profiles.

From 1D Polymers to 2D Polymers: Preparation of Free-Standing Single-Monomer-Thick Two-Dimensional Conjugated Polymers in Water.

PubMed

Zhang, Na; Wang, Taisheng; Wu, Xing; Jiang, Chen; Zhang, Taiming; Jin, Bangkun; Ji, Hengxing; Bai, Wei; Bai, Ruke

2017-07-25

Recently, investigation on two-dimensional (2D) organic polymers has made great progress, and conjugated 2D polymers already play a dynamic role in both academic and practical applications. However, a convenient, noninterfacial approach to obtain single-layer 2D polymers in solution, especially in aqueous media, remains challenging. Herein, we present a facile, highly efficient, and versatile "1D to 2D" strategy for preparation of free-standing single-monomer-thick conjugated 2D polymers in water without any aid. The 2D structure was achieved by taking advantage of the side-by-side self-assembly of a rigid amphiphilic 1D polymer and following topochemical photopolymerization in water. The spontaneous formation of single-layer polymer sheets was driven by synergetic association of the hydrophobic interactions, π-π stacking interactions, and electrostatic repulsion. Both the supramolecular sheets and the covalent sheets were confirmed by spectroscopic analyses and electron microscope techniques. Moreover, in comparison of the supramolecular 2D polymer, the covalent 2D polymer sheets exhibited not only higher mechanical strength but also higher conductivity, which can be ascribed to the conjugated network within the covalent 2D polymer sheets.

Aspects of the RVB Luttinger Liquid Theory of the High Temperature Superconductivity

NASA Astrophysics Data System (ADS)

Ren, Yong

1992-01-01

This thesis describes work on a large-U Hubbard model theory for high temperature superconductors. After an introduction to the Hubbard model and the normal state properties of the high T_{rm c} superconductors, we briefly examine the definition of the Fermi liquid and its breakdown. Then we explain why the 1D Hubbard model is the best starting point to approach our problem. In one dimension, the exact Lieb-Wu solution is available. We discuss the Lieb-Wu solution, and calculate various asymptotic correlation functions in the ground state. This clarifies the nature of the ground state which has not been known before. Instead of simply getting the exponents of the correlation functions from the Bethe Ansatz integral equations, we establish the connection between phase shifts at different Fermi points and the asymptotic correlation functions. We believe that this connection contains the most important physics and it can be readily generalized into higher dimensions. We then discuss bosonization in two dimensions and define the 2D RVB-Luttinger liquid theory, proposing that the ground state of the 2D Hubbard model belongs to a different fixed point than the Landau Fermi liquid-Luttinger liquid. Finally we apply the understanding of the 1D result to explain the normal state properties of the high T_ {c} superconductors, putting emphasis on how the non-Fermi liquid correlation functions explain the "anomalous" experimental results. In the Appendix, several issues related to the 1D and 2D Hubbard model are discussed.

Unsteady, one-dimensional gas dynamics computations using a TVD type sequential solver

NASA Technical Reports Server (NTRS)

Thakur, Siddharth; Shyy, Wei

1992-01-01

The efficacy of high resolution convection schemes to resolve sharp gradient in unsteady, 1D flows is examined using the TVD concept based on a sequential solution algorithm. Two unsteady flow problems are considered which include the problem involving the interaction of the various waves in a shock tube with closed reflecting ends and the problem involving the unsteady gas dynamics in a tube with closed ends subject to an initial pressure perturbation. It is concluded that high accuracy convection schemes in a sequential solution framework are capable of resolving discontinuities in unsteady flows involving complex gas dynamics. However, a sufficient amount of dissipation is required to suppress oscillations near discontinuities in the sequential approach, which leads to smearing of the solution profiles.

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.

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

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

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

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

3D gravity inversion and uncertainty assessment of basement relief via Particle Swarm Optimization

NASA Astrophysics Data System (ADS)

Pallero, J. L. G.; Fernández-Martínez, J. L.; Bonvalot, S.; Fudym, O.

2017-04-01

Nonlinear gravity inversion in sedimentary basins is a classical problem in applied geophysics. Although a 2D approximation is widely used, 3D models have been also proposed to better take into account the basin geometry. A common nonlinear approach to this 3D problem consists in modeling the basin as a set of right rectangular prisms with prescribed density contrast, whose depths are the unknowns. Then, the problem is iteratively solved via local optimization techniques from an initial model computed using some simplifications or being estimated using prior geophysical models. Nevertheless, this kind of approach is highly dependent on the prior information that is used, and lacks from a correct solution appraisal (nonlinear uncertainty analysis). In this paper, we use the family of global Particle Swarm Optimization (PSO) optimizers for the 3D gravity inversion and model appraisal of the solution that is adopted for basement relief estimation in sedimentary basins. Synthetic and real cases are illustrated, showing that robust results are obtained. Therefore, PSO seems to be a very good alternative for 3D gravity inversion and uncertainty assessment of basement relief when used in a sampling while optimizing approach. That way important geological questions can be answered probabilistically in order to perform risk assessment in the decisions that are made.

Facile template-free synthesis of vertically aligned polypyrrole nanosheets on nickel foams for flexible all-solid-state asymmetric supercapacitors

NASA Astrophysics Data System (ADS)

Yang, Xiangwen; Lin, Zhixing; Zheng, Jingxu; Huang, Yingjuan; Chen, Bin; Mai, Yiyong; Feng, Xinliang

2016-04-01

This paper reports a novel and remarkably facile approach towards vertically aligned nanosheets on three-dimensional (3D) Ni foams. Conducting polypyrrole (PPy) sheets were grown on Ni foam through the volatilization of the environmentally friendly solvent from an ethanol-water solution of pyrrole (Py), followed by the polymerization of the coated Py in ammonium persulfate (APS) solution. The PPy-decorated Ni foams and commercial activated carbon (AC) modified Ni foams were employed as the two electrodes for the assembly of flexible all-solid-state asymmetric supercapacitors. The sheet-like structure of PPy and the macroporous feature of the Ni foam, which render large electrode-electrolyte interfaces, resulted in good capacitive performance of the supercapacitors. Moreover, a high energy density of ca. 14 Wh kg-1 and a high power density of 6.2 kW kg-1 were achieved for the all-solid-state asymmetric supercapacitors due to the wide cell voltage window.This paper reports a novel and remarkably facile approach towards vertically aligned nanosheets on three-dimensional (3D) Ni foams. Conducting polypyrrole (PPy) sheets were grown on Ni foam through the volatilization of the environmentally friendly solvent from an ethanol-water solution of pyrrole (Py), followed by the polymerization of the coated Py in ammonium persulfate (APS) solution. The PPy-decorated Ni foams and commercial activated carbon (AC) modified Ni foams were employed as the two electrodes for the assembly of flexible all-solid-state asymmetric supercapacitors. The sheet-like structure of PPy and the macroporous feature of the Ni foam, which render large electrode-electrolyte interfaces, resulted in good capacitive performance of the supercapacitors. Moreover, a high energy density of ca. 14 Wh kg-1 and a high power density of 6.2 kW kg-1 were achieved for the all-solid-state asymmetric supercapacitors due to the wide cell voltage window. Electronic supplementary information (ESI) available: ESI figures. See DOI: 10.1039/c6nr00468g

Scalable implicit incompressible resistive MHD with stabilized FE and fully-coupled Newton–Krylov-AMG

DOE PAGES

Shadid, J. N.; Pawlowski, R. P.; Cyr, E. C.; ...

2016-02-10

Here, we discuss that the computational solution of the governing balance equations for mass, momentum, heat transfer and magnetic induction for resistive magnetohydrodynamics (MHD) systems can be extremely challenging. These difficulties arise from both the strong nonlinear, nonsymmetric coupling of fluid and electromagnetic phenomena, as well as the significant range of time- and length-scales that the interactions of these physical mechanisms produce. This paper explores the development of a scalable, fully-implicit stabilized unstructured finite element (FE) capability for 3D incompressible resistive MHD. The discussion considers the development of a stabilized FE formulation in context of the variational multiscale (VMS) method,more » and describes the scalable implicit time integration and direct-to-steady-state solution capability. The nonlinear solver strategy employs Newton–Krylov methods, which are preconditioned using fully-coupled algebraic multilevel preconditioners. These preconditioners are shown to enable a robust, scalable and efficient solution approach for the large-scale sparse linear systems generated by the Newton linearization. Verification results demonstrate the expected order-of-accuracy for the stabilized FE discretization. The approach is tested on a variety of prototype problems, that include MHD duct flows, an unstable hydromagnetic Kelvin–Helmholtz shear layer, and a 3D island coalescence problem used to model magnetic reconnection. Initial results that explore the scaling of the solution methods are also presented on up to 128K processors for problems with up to 1.8B unknowns on a CrayXK7.« less

A high-order 3D spectral difference solver for simulating flows about rotating geometries

NASA Astrophysics Data System (ADS)

Zhang, Bin; Liang, Chunlei

2017-11-01

Fluid flows around rotating geometries are ubiquitous. For example, a spinning ping pong ball can quickly change its trajectory in an air flow; a marine propeller can provide enormous amount of thrust to a ship. It has been a long-time challenge to accurately simulate these flows. In this work, we present a high-order and efficient 3D flow solver based on unstructured spectral difference (SD) method and a novel sliding-mesh method. In the SD method, solution and fluxes are reconstructed using tensor products of 1D polynomials and the equations are solved in differential-form, which leads to high-order accuracy and high efficiency. In the sliding-mesh method, a computational domain is decomposed into non-overlapping subdomains. Each subdomain can enclose a geometry and can rotate relative to its neighbor, resulting in nonconforming sliding interfaces. A curved dynamic mortar approach is designed for communication on these interfaces. In this approach, solutions and fluxes are projected from cell faces to mortars to compute common values which are then projected back to ensures continuity and conservation. Through theoretical analysis and numerical tests, it is shown that this solver is conservative, free-stream preservative, and high-order accurate in both space and time.

Design of a New Concentration Series for the Orthogonal Sample Design Approach and Estimation of the Number of Reactions in Chemical Systems.

PubMed

Shi, Jiajia; Liu, Yuhai; Guo, Ran; Li, Xiaopei; He, Anqi; Gao, Yunlong; Wei, Yongju; Liu, Cuige; Zhao, Ying; Xu, Yizhuang; Noda, Isao; Wu, Jinguang

2015-11-01

A new concentration series is proposed for the construction of a two-dimensional (2D) synchronous spectrum for orthogonal sample design analysis to probe intermolecular interaction between solutes dissolved in the same solutions. The obtained 2D synchronous spectrum possesses the following two properties: (1) cross peaks in the 2D synchronous spectra can be used to reflect intermolecular interaction reliably, since interference portions that have nothing to do with intermolecular interaction are completely removed, and (2) the two-dimensional synchronous spectrum produced can effectively avoid accidental collinearity. Hence, the correct number of nonzero eigenvalues can be obtained so that the number of chemical reactions can be estimated. In a real chemical system, noise present in one-dimensional spectra may also produce nonzero eigenvalues. To get the correct number of chemical reactions, we classified nonzero eigenvalues into significant nonzero eigenvalues and insignificant nonzero eigenvalues. Significant nonzero eigenvalues can be identified by inspecting the pattern of the corresponding eigenvector with help of the Durbin-Watson statistic. As a result, the correct number of chemical reactions can be obtained from significant nonzero eigenvalues. This approach provides a solid basis to obtain insight into subtle spectral variations caused by intermolecular interaction.

Compact objects in pure Lovelock theory

NASA Astrophysics Data System (ADS)

Dadhich, Naresh; Hansraj, Sudan; Chilambwe, Brian

For static fluid interiors of compact objects in pure Lovelock gravity (involving only one Nth order term in the equation), we establish similarity in solutions for the critical odd and even d = 2N + 1, 2N + 2 dimensions. It turns out that in critical odd d = 2N + 1 dimensions, there cannot exist any bound distribution with a finite radius, while in critical even d = 2N + 2 dimensions, all solutions have similar behavior. For exhibition of similarity, we would compare star solutions for N = 1, 2 in d = 4 Einstein and d = 6 in Gauss-Bonnet theory, respectively. We also obtain the pure Lovelock analogue of the Finch-Skea model.

An approach to detect afterslips in giant earthquakes in the normal-mode frequency band

NASA Astrophysics Data System (ADS)

Tanimoto, Toshiro; Ji, Chen; Igarashi, Mitsutsugu

2012-08-01

An approach to detect afterslips in the source process of giant earthquakes is presented in the normal-mode frequency band (0.3-2.0 mHz). The method is designed to avoid a potential systematic bias problem in the determination of earthquake moment by a typical normal-mode approach. The source of bias is the uncertainties in Q (modal attenuation parameter) which varies by up to about ±10 per cent among published studies. A choice of Q values within this range affects amplitudes in synthetic seismograms significantly if a long time-series of about 5-7 d is used for analysis. We present an alternative time-domain approach that can reduce this problem by focusing on a shorter time span with a length of about 1 d. Application of this technique to four recent giant earthquakes is presented: (1) the Tohoku, Japan, earthquake of 2011 March 11, (2) the 2010 Maule, Chile earthquake, (3) the 2004 Sumatra-Andaman earthquake and (4) the Solomon earthquake of 2007 April 1. The Global Centroid Moment Tensor (GCMT) solution for the Tohoku earthquake explains the normal-mode frequency band quite well. The analysis for the 2010 Chile earthquake indicates that the moment is about 7-10 per cent higher than the moment determined by its GCMT solution but further analysis shows that there is little evidence of afterslip; the deviation in moment can be explained by an increase of the dip angle from 18° in the GCMT solution to 19°. This may be a simple trade-off problem between the moment and dip angle but it may also be due to a deeper centroid in the normal-mode frequency band data, as a deeper source could have steeper dip angle due to changes in geometry of the Benioff zone. For the 2004 Sumatra-Andaman earthquake, the five point-source solution by Tsai et al. explains most of the signals but a sixth point-source with long duration improves the fit to the normal-mode frequency band data. The 2007 Solomon earthquake shows that the high-frequency part of our analysis (above 1 mHz) is compatible with the GCMT solution but the low-frequency part requires afterslip to explain the increasing amplitude ratios towards lower frequency. The required slip has the moment about 19 per cent of the GCMT solution and the rise time of 260 s. The total moment of these earthquakes are 5.31 × 1022 N m (Tohoku), (1.86-1.96) × 1022 N m (Chile), 1.33 × 1023 N m (Sumatra) and 1.86 × 1021 N m (Solomon). The moment magnitudes are 9.08, 8.78-8.79, 9.35 and 8.11, respectively, using Kanamori's original formula between the moment and the moment magnitude. However, the trade-off problem between the moment and dip angle can modify these estimates for moment up to about 40-50 per cent and the corresponding magnitude ±0.1.

Concentration Dependence of Solution Shear Viscosity and Solute Mass Diffusivity in Crystal Growth from Solutions

NASA Technical Reports Server (NTRS)

Izmailov, Alexander F.; Myerson, Allan S.

1995-01-01

The physical properties of a supersaturated binary solution such as its density rho, shear viscosity eta, and solute mass diffusivity D are dependent on the solute concentration c: rho = rho(c), eta = eta(c), and D = D(c). The diffusion boundary layer equations related to crystal growth from solution are derived for the case of natural convection with a solution density, a shear viscosity, and a solute diffusivity that are all depen- dent on solute concentration. The solution of these equations has demonstrated the following. (1) At the vicinity of the saturation concentration c(sub s) the solution shear viscosity eta depends on rho as eta(sub s) = eta(rho(sub s))varies as square root of rho(c(sub s)). This theoretically derived result has been verified in experiments with several aqueous solutions of inorganic and organic salts. (2) The maximum solute mass transfer towards the growing crystal surface can be achieved for values of c where the ratio of d ln(D(c)/dc) to d ln(eta(c)/dc) is a maximum.

Data of cost-optimal solutions and retrofit design methods for school renovation in a warm climate.

PubMed

Zacà, Ilaria; Tornese, Giuliano; Baglivo, Cristina; Congedo, Paolo Maria; D'Agostino, Delia

2016-12-01

"Efficient Solutions and Cost-Optimal Analysis for Existing School Buildings" (Paolo Maria Congedo, Delia D'Agostino, Cristina Baglivo, Giuliano Tornese, Ilaria Zacà) [1] is the paper that refers to this article. It reports the data related to the establishment of several variants of energy efficient retrofit measures selected for two existing school buildings located in the Mediterranean area. In compliance with the cost-optimal analysis described in the Energy Performance of Buildings Directive and its guidelines (EU, Directive, EU 244,) [2], [3], these data are useful for the integration of renewable energy sources and high performance technical systems for school renovation. The data of cost-efficient high performance solutions are provided in tables that are explained within the following sections. The data focus on the describe school refurbishment sector to which European policies and investments are directed. A methodological approach already used in previous studies about new buildings is followed (Baglivo Cristina, Congedo Paolo Maria, D׳Agostino Delia, Zacà Ilaria, 2015; IlariaZacà, Delia D'Agostino, Paolo Maria Congedo, Cristina Baglivo; Baglivo Cristina, Congedo Paolo Maria, D'Agostino Delia, Zacà Ilaria, 2015; Ilaria Zacà, Delia D'Agostino, Paolo Maria Congedo, Cristina Baglivo, 2015; Paolo Maria Congedo, Cristina Baglivo, IlariaZacà, Delia D'Agostino,2015) [4], [5], [6], [7], [8]. The files give the cost-optimal solutions for a kindergarten (REF1) and a nursery (REF2) school located in Sanarica and Squinzano (province of Lecce Southern Italy). The two reference buildings differ for construction period, materials and systems. The eleven tables provided contain data about the localization of the buildings, geometrical features and thermal properties of the envelope, as well as the energy efficiency measures related to walls, windows, heating, cooling, dhw and renewables. Output values of energy consumption, gas emission and costs are given for a financial and a macro-economic analysis. This data article provides 288 and 96 combinations for REF1 and REF2, respectively. The output values are obtained using the software ProCasaClima 2015v.2.0.

2-dimensional implicit hydrodynamics on adaptive grids

NASA Astrophysics Data System (ADS)

Stökl, A.; Dorfi, E. A.

2007-12-01

We present a numerical scheme for two-dimensional hydrodynamics computations using a 2D adaptive grid together with an implicit discretization. The combination of these techniques has offered favorable numerical properties applicable to a variety of one-dimensional astrophysical problems which motivated us to generalize this approach for two-dimensional applications. Due to the different topological nature of 2D grids compared to 1D problems, grid adaptivity has to avoid severe grid distortions which necessitates additional smoothing parameters to be included into the formulation of a 2D adaptive grid. The concept of adaptivity is described in detail and several test computations demonstrate the effectivity of smoothing. The coupled solution of this grid equation together with the equations of hydrodynamics is illustrated by computation of a 2D shock tube problem.

Segmented metallic nanostructures, homogeneous metallic nanostructures and methods for producing same

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

Wong, Stanislaus; Koenigsmann, Christopher

The present invention includes a method of producing a segmented 1D nanostructure. The method includes providing a vessel containing a template wherein on one side of the template is a first metal reagent solution and on the other side of the template is a reducing agent solution, wherein the template comprises at least one pore; allowing a first segment of a 1D nanostructure to grow within a pore of the template until a desired length is reached; replacing the first metal reagent solution with a second metal reagent solution; allowing a second segment of a 1D nanostructure to grow frommore » the first segment until a desired length is reached, wherein a segmented 1D nanostructure is produced.« less

Exploration of depth modeling mode one lossless wedgelets storage strategies for 3D-high efficiency video coding

NASA Astrophysics Data System (ADS)

Sanchez, Gustavo; Marcon, César; Agostini, Luciano Volcan

2018-01-01

The 3D-high efficiency video coding has introduced tools to obtain higher efficiency in 3-D video coding, and most of them are related to the depth maps coding. Among these tools, the depth modeling mode-1 (DMM-1) focuses on better encoding edges regions of depth maps. The large memory required for storing all wedgelet patterns is one of the bottlenecks in the DMM-1 hardware design of both encoder and decoder since many patterns must be stored. Three algorithms to reduce the DMM-1 memory requirements and a hardware design targeting the most efficient among these algorithms are presented. Experimental results demonstrate that the proposed solutions surpass related works reducing up to 78.8% of the wedgelet memory, without degrading the encoding efficiency. Synthesis results demonstrate that the proposed algorithm reduces almost 75% of the power dissipation when compared to the standard approach.

Preventing Aggregation of Recombinant Interferon beta-1b in Solution by Additives: Approach to an Albumin-Free Formulation

PubMed Central

Mahjoubi, Najmeh; Fazeli, Mohammad Reza; Dinarvand, Rassoul; Khoshayand, Mohammad Reza; Fazeli, Ahmad; Taghavian, Mohammad; Rastegar, Hossein

2015-01-01

Purpose: Aggregation suppressing additives have been used to stabilize proteins during manufacturing and storage. Interferonβ-1b is prone to aggregation because of being non-glycosylated. Aggregation behavior of albumin-free formulations of recombinant IFNβ-1b was explored using additives such as n-dodecyl-β-D-maltoside, Tween 20, arginine, glycine, trehalose and sucrose at different pH. Methods: Fractional factorial design was applied to select major factors affecting aggregation in solutions. Box-Behnken technique was used to optimize the best concentration of additives and protein. Results: Quadratic model was the best fitted model for particle size, OD350 and OD280/OD260. The optimal conditions of 0.2% n-Dodecyl-β-D-maltoside, 70 mM arginine, 189 mM trehalose and protein concentration of 0.50 mg/ml at pH 4 were achieved. A potency value of 91% ± 5% was obtained for the optimized formulation. Conclusion: This study shows that the combination of n-Dodecyl-β-D-maltoside, arginine and trehalose would demonstrate a significant stabilizing and anti-aggregating effect on the liquid formulation of interferonβ-1b. It can not only reduce the manufacturing costs but will also ease patient compliance. PMID:26819922

INS3D - NUMERICAL SOLUTION OF THE INCOMPRESSIBLE NAVIER-STOKES EQUATIONS IN THREE-DIMENSIONAL GENERALIZED CURVILINEAR COORDINATES (DEC RISC ULTRIX VERSION)

NASA Technical Reports Server (NTRS)

Biyabani, S. R.

1994-01-01

INS3D computes steady-state solutions to the incompressible Navier-Stokes equations. The INS3D approach utilizes pseudo-compressibility combined with an approximate factorization scheme. This computational fluid dynamics (CFD) code has been verified on problems such as flow through a channel, flow over a backwardfacing step and flow over a circular cylinder. Three dimensional cases include flow over an ogive cylinder, flow through a rectangular duct, wind tunnel inlet flow, cylinder-wall juncture flow and flow through multiple posts mounted between two plates. INS3D uses a pseudo-compressibility approach in which a time derivative of pressure is added to the continuity equation, which together with the momentum equations form a set of four equations with pressure and velocity as the dependent variables. The equations' coordinates are transformed for general three dimensional applications. The equations are advanced in time by the implicit, non-iterative, approximately-factored, finite-difference scheme of Beam and Warming. The numerical stability of the scheme depends on the use of higher-order smoothing terms to damp out higher-frequency oscillations caused by second-order central differencing. The artificial compressibility introduces pressure (sound) waves of finite speed (whereas the speed of sound would be infinite in an incompressible fluid). As the solution converges, these pressure waves die out, causing the derivation of pressure with respect to time to approach zero. Thus, continuity is satisfied for the incompressible fluid in the steady state. Computational efficiency is achieved using a diagonal algorithm. A block tri-diagonal option is also available. When a steady-state solution is reached, the modified continuity equation will satisfy the divergence-free velocity field condition. INS3D is capable of handling several different types of boundaries encountered in numerical simulations, including solid-surface, inflow and outflow, and far-field boundaries. Three machine versions of INS3D are available. INS3D for the CRAY is written in CRAY FORTRAN for execution on a CRAY X-MP under COS, INS3D for the IBM is written in FORTRAN 77 for execution on an IBM 3090 under the VM or MVS operating system, and INS3D for DEC RISC-based systems is written in RISC FORTRAN for execution on a DEC workstation running RISC ULTRIX 3.1 or later. The CRAY version has a central memory requirement of 730279 words. The central memory requirement for the IBM is 150Mb. The memory requirement for the DEC RISC ULTRIX version is 3Mb of main memory. INS3D was developed in 1987. The port to the IBM was done in 1990. The port to the DECstation 3100 was done in 1991. CRAY is a registered trademark of Cray Research Inc. IBM is a registered trademark of International Business Machines. DEC, DECstation, and ULTRIX are trademarks of the Digital Equipment Corporation.

INS3D - NUMERICAL SOLUTION OF THE INCOMPRESSIBLE NAVIER-STOKES EQUATIONS IN THREE-DIMENSIONAL GENERALIZED CURVILINEAR COORDINATES (CRAY VERSION)

NASA Technical Reports Server (NTRS)

Rogers, S. E.

1994-01-01

INS3D computes steady-state solutions to the incompressible Navier-Stokes equations. The INS3D approach utilizes pseudo-compressibility combined with an approximate factorization scheme. This computational fluid dynamics (CFD) code has been verified on problems such as flow through a channel, flow over a backwardfacing step and flow over a circular cylinder. Three dimensional cases include flow over an ogive cylinder, flow through a rectangular duct, wind tunnel inlet flow, cylinder-wall juncture flow and flow through multiple posts mounted between two plates. INS3D uses a pseudo-compressibility approach in which a time derivative of pressure is added to the continuity equation, which together with the momentum equations form a set of four equations with pressure and velocity as the dependent variables. The equations' coordinates are transformed for general three dimensional applications. The equations are advanced in time by the implicit, non-iterative, approximately-factored, finite-difference scheme of Beam and Warming. The numerical stability of the scheme depends on the use of higher-order smoothing terms to damp out higher-frequency oscillations caused by second-order central differencing. The artificial compressibility introduces pressure (sound) waves of finite speed (whereas the speed of sound would be infinite in an incompressible fluid). As the solution converges, these pressure waves die out, causing the derivation of pressure with respect to time to approach zero. Thus, continuity is satisfied for the incompressible fluid in the steady state. Computational efficiency is achieved using a diagonal algorithm. A block tri-diagonal option is also available. When a steady-state solution is reached, the modified continuity equation will satisfy the divergence-free velocity field condition. INS3D is capable of handling several different types of boundaries encountered in numerical simulations, including solid-surface, inflow and outflow, and far-field boundaries. Three machine versions of INS3D are available. INS3D for the CRAY is written in CRAY FORTRAN for execution on a CRAY X-MP under COS, INS3D for the IBM is written in FORTRAN 77 for execution on an IBM 3090 under the VM or MVS operating system, and INS3D for DEC RISC-based systems is written in RISC FORTRAN for execution on a DEC workstation running RISC ULTRIX 3.1 or later. The CRAY version has a central memory requirement of 730279 words. The central memory requirement for the IBM is 150Mb. The memory requirement for the DEC RISC ULTRIX version is 3Mb of main memory. INS3D was developed in 1987. The port to the IBM was done in 1990. The port to the DECstation 3100 was done in 1991. CRAY is a registered trademark of Cray Research Inc. IBM is a registered trademark of International Business Machines. DEC, DECstation, and ULTRIX are trademarks of the Digital Equipment Corporation.

Solutions of the Quantum Yang-Baxter Equations Associated with (1-3/2)-D Representations of SU(sub q) (2)

NASA Technical Reports Server (NTRS)

Yijun, Huang; Guochen, Yu; Hong, Sun

1996-01-01

The solutions of the spectral independent QYBE associated with (1-3/2)-D representations of SU(sub q) (2) are derived, based on the weight conservation and extended Kauffman diagrammatic technique. It is found that there are nonstandard solutions.

Special course for Masters and PhD students: phase transitions, Landau theory, 1D Ising model, the dimension of the space and Cosmology

NASA Astrophysics Data System (ADS)

Udodov, Vladimir; Katanov Khakas State Univ Team

2014-03-01

Symmetry breaking transitions. The phenomenological (L.D.Landau, USSR, 1937) way to describe phase transitions (PT's). Order parameter and loss of the symmetry. The second derivative of the free energy changes jump wise at the transition, i.e. we have a mathematical singularity and second order PT (TC>0). Extremes of free energy. A point of loss of stability of the symmetrical phase. The eigenfrequency of PT and soft mode behavior. The conditions of applicability of the Landau theory (A.Levanyuk, 1959, V.Ginzburg, 1960). 1D Ising model and exact solution by a transfer matrix method. Critical exponents in the L.Landau PT's theory and for 1D Ising model. Scaling hypothesis (1965) for 1D Ising model with zero critical temperature. The order of PT in 1D Ising model in the framework of the R.Baxter approach. The anthropic principle and the dimension of the space. Why do we have a three-dimensional space? Big bang, the cosmic vacuum, inflation and PT's. Higgs boson and symmetry breaking transitions. Author acknowledges the support of Katanov Khakas State University.

Bound state solution of Dirac equation for 3D harmonics oscillator plus trigonometric scarf noncentral potential using SUSY QM approach

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

Cari, C., E-mail: carinln@yahoo.com; Suparmi, A., E-mail: carinln@yahoo.com

2014-09-30

Dirac equation of 3D harmonics oscillator plus trigonometric Scarf non-central potential for spin symmetric case is solved using supersymmetric quantum mechanics approach. The Dirac equation for exact spin symmetry reduces to Schrodinger like equation. The relativistic energy and wave function for spin symmetric case are simply obtained using SUSY quantum mechanics method and idea of shape invariance.

Influence of collector surface composition and water chemistry on the deposition of cerium dioxide nanoparticles: QCM-D and column experiment approaches.

PubMed

Liu, Xuyang; Chen, Gexin; Su, Chunming

2012-06-19

The deposition behavior of cerium dioxide (CeO(2)) nanoparticles (NPs) in dilute NaCl solutions was investigated as a function of collector surface composition, pH, ionic strength, and organic matter (OM). Sensors coated separately with silica, iron oxide, and alumina were applied in quartz crystal microbalance with dissipation (QCM-D) to examine the effect of these mineral phases on CeO(2) deposition in NaCl solution (1-200 mM). Frequency and dissipation shift followed the order: silica > iron oxide > alumina in 10 mM NaCl at pH 4.0. No significant deposition was observed at pH 6.0 and 8.5 on any of the tested sensors. However, ≥ 94.3% of CeO(2) NPs deposited onto Ottawa sand in columns in 10 mM NaCl at pH 6.0 and 8.5. The inconsistency in the different experimental approaches can be mainly attributed to NP aggregation, surface heterogeneity of Ottawa sand, and flow geometry. In QCM-D experiments, the deposition kinetics was found to be qualitatively consistent with the predictions based on the classical colloidal stability theory. The presence of low levels (1-6 mg/L) of Suwannee River humic acid, fulvic acid, alginate, citric acid, and carboxymethyl cellulose greatly enhanced the stability and mobility of CeO(2) NPs in 1 mM NaCl at pH 6.5. The poor correlation between the transport behavior and electrophoretic mobility of CeO(2) NPs implies that the electrosteric effect of OM was involved.

Quantitative Gd-DOTA uptake from cerebrospinal fluid into rat brain using 3D VFA-SPGR at 9.4T.

PubMed

Lee, Hedok; Mortensen, Kristian; Sanggaard, Simon; Koch, Palle; Brunner, Hans; Quistorff, Bjørn; Nedergaard, Maiken; Benveniste, Helene

2018-03-01

We propose a quantitative technique to assess solute uptake into the brain parenchyma based on dynamic contrast-enhanced MRI (DCE-MRI). With this approach, a small molecular weight paramagnetic contrast agent (Gd-DOTA) is infused in the cerebral spinal fluid (CSF) and whole brain gadolinium concentration maps are derived. We implemented a 3D variable flip angle spoiled gradient echo (VFA-SPGR) longitudinal relaxation time (T1) technique, the accuracy of which was cross-validated by way of inversion recovery rapid acquisition with relaxation enhancement (IR-RARE) using phantoms. Normal Wistar rats underwent Gd-DOTA infusion into CSF via the cisterna magna and continuous MRI for approximately 130 min using T1-weighted imaging. Dynamic Gd-DOTA concentration maps were calculated and parenchymal uptake was estimated. In the phantom study, T1 discrepancies between the VFA-SPGR and IR-RARE sequences were approximately 6% with a transmit coil inhomogeneity correction. In the in vivo study, contrast transport profiles indicated maximal parenchymal retention of approximately 19% relative to the total amount delivered into the cisterna magna. Imaging strategies for accurate 3D contrast concentration mapping at 9.4T were developed and whole brain dynamic concentration maps were derived to study solute transport via the glymphatic system. The newly developed approach will enable future quantitative studies of the glymphatic system in health and disease states. Magn Reson Med 79:1568-1578, 2018. © 2017 International Society for Magnetic Resonance in Medicine. © 2017 International Society for Magnetic Resonance in Medicine.

A 1D-2D coupled SPH-SWE model applied to open channel flow simulations in complicated geometries

NASA Astrophysics Data System (ADS)

Chang, Kao-Hua; Sheu, Tony Wen-Hann; Chang, Tsang-Jung

2018-05-01

In this study, a one- and two-dimensional (1D-2D) coupled model is developed to solve the shallow water equations (SWEs). The solutions are obtained using a Lagrangian meshless method called smoothed particle hydrodynamics (SPH) to simulate shallow water flows in converging, diverging and curved channels. A buffer zone is introduced to exchange information between the 1D and 2D SPH-SWE models. Interpolated water discharge values and water surface levels at the internal boundaries are prescribed as the inflow/outflow boundary conditions in the two SPH-SWE models. In addition, instead of using the SPH summation operator, we directly solve the continuity equation by introducing a diffusive term to suppress oscillations in the predicted water depth. The performance of the two approaches in calculating the water depth is comprehensively compared through a case study of a straight channel. Additionally, three benchmark cases involving converging, diverging and curved channels are adopted to demonstrate the ability of the proposed 1D and 2D coupled SPH-SWE model through comparisons with measured data and predicted mesh-based numerical results. The proposed model provides satisfactory accuracy and guaranteed convergence.

3-D frequency-domain seismic wave modelling in heterogeneous, anisotropic media using a Gaussian quadrature grid approach

NASA Astrophysics Data System (ADS)

Zhou, Bing; Greenhalgh, S. A.

2011-01-01

We present an extension of the 3-D spectral element method (SEM), called the Gaussian quadrature grid (GQG) approach, to simulate in the frequency-domain seismic waves in 3-D heterogeneous anisotropic media involving a complex free-surface topography and/or sub-surface geometry. It differs from the conventional SEM in two ways. The first is the replacement of the hexahedral element mesh with 3-D Gaussian quadrature abscissae to directly sample the physical properties or model parameters. This gives a point-gridded model which more exactly and easily matches the free-surface topography and/or any sub-surface interfaces. It does not require that the topography be highly smooth, a condition required in the curved finite difference method and the spectral method. The second is the derivation of a complex-valued elastic tensor expression for the perfectly matched layer (PML) model parameters for a general anisotropic medium, whose imaginary parts are determined by the PML formulation rather than having to choose a specific class of viscoelastic material. Furthermore, the new formulation is much simpler than the time-domain-oriented PML implementation. The specified imaginary parts of the density and elastic moduli are valid for arbitrary anisotropic media. We give two numerical solutions in full-space homogeneous, isotropic and anisotropic media, respectively, and compare them with the analytical solutions, as well as show the excellent effectiveness of the PML model parameters. In addition, we perform numerical simulations for 3-D seismic waves in a heterogeneous, anisotropic model incorporating a free-surface ridge topography and validate the results against the 2.5-D modelling solution, and demonstrate the capability of the approach to handle realistic situations.

Computer Graphics Special Issue on 1992 Symposium on Interactive 3D graphics Held in Cambridge, Massachusetts on 29 March-1 April 1992

DTIC Science & Technology

1992-01-01

it * five representations of a desk: 1) a highly detailed desk with ,m ~ ~ ~ ~ Dlla L.._ ’ ,,,e ".. l, faces subdivided along gradients of radiosity , 2...created by our implementation, including timings and polygon using radiosity approaches [9, 61, by summing the counts. contributions of an approximating...and Winget, J. Improving Radiosity Solutions Through the Use of Analytically Determined Form-Factors. Proc. SIGGRAPH 󈨝 Plate 4, illuminated by both

Localized solutions of Lugiato-Lefever equations with focused pump.

PubMed

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

2017-12-04

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

Defense Standardization Program Journal. July/September 2011

DTIC Science & Technology

2011-09-01

identify a potential standardization solution, and develop a standardization approach. However, there are certain prerequisites for success : (1) a...sufficient resources to complete the project. Without these, success will be limited. About the Author Tom Ridgway is a member of the DSPO staff. He...cost avoidance associated with preventing an item from entering the federal catalog: $7,235 (FY10 dollars). 2The study team concluded that DoD could

Common buffers, media, and stock solutions.

PubMed

2001-05-01

This appendix describes the preparation of selected bacterial media and of buffers and reagents used in the manipulation of nucleic acids and proteins. Recipes for cell culture media and reagents are located elsewhere in the manual. RECIPES: Acids, concentrated stock solutions; Ammonium acetate, 10 M; Ammonium hydroxide, concentrated stock solution; ATP, 100 mM; BCIP, 5% (w/v); BSA (bovine serum albumin), 10% (100 mg/ml); Denhardt solution, 100x; dNTPs: dATP, dTTP, dCTP, and dGTP; DTT, 1 M; EDTA, 0.5 M (pH 8.0); Ethidium bromide solution; Formamide loading buffer, 2x; Gel loading buffer, 6x; HBSS (Hanks balanced salt solution); HCl, 1 M; HEPES-buffered saline, 2x; KCl, 1 M; LB medium; LB plates; Loading buffer; 2-ME, (2-mercaptoethanol)50 mM; MgCl(2), 1 M; MgSO(4), 1 M; NaCl, 5 M; NaOH, 10 M; NBT (nitroblue tetrazolium chloride), 5% (w/v); PCR amplification buffer, 10x; Phosphate-buffered saline (PBS), pH approximately 7.3; Potassium acetate buffer, 0.1 M; Potassium phosphate buffer, 0.1 M; RNase a stock solution (DNase-free), 2 mg/ml; SDS, 20%; SOC medium; Sodium acetate, 3 M; Sodium acetate buffer, 0.1 M; Sodium phosphate buffer, 0.1 M; SSC (sodium chloride/sodium citrate), 20x; SSPE (sodium chloride/sodium phosphate/EDTA), 20x; T4 DNA ligase buffer, 10x; TAE buffer, 50x; TBE buffer, 10x; TBS (Tris-buffered saline); TCA (trichloroacetic acid), 100% (w/v); TE buffer; Terrific broth (TB); TrisCl, 1 M; TY medium, 2x; Urea loading buffer, 2x.

Bernstein-Greene-Kruskal Modes in a Three-Dimensional Plasma

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

Ng, C.S.; Bhattacharjee, A.

2005-12-09

Bernstein-Greene-Kruskal modes in a three-dimensional (3D) unmagnetized plasma are constructed. It is shown that 3D solutions that depend only on energy do not exist. However, 3D solutions that depend on energy and additional constants of motion (such as angular momentum) do exist. Exact analytical as well as numerical solutions are constructed assuming spherical symmetry, and their properties are contrasted with those of 1D solutions. Possible extensions to solutions with cylindrical symmetry with or without a finite magnetic guide field are discussed.

Open Innovation and the Evolving Federal R&D Enterprise

EPA Science Inventory

Open Innovation approaches, from crowdsourcing to prize competitions, are being adopted by federal agencies at an accelerating rate over the last ten years. Open Innovation is a problem‐solving approach that seeks to gather and develop external ideas and solutions in additi...

OGS#PETSc approach for robust and efficient simulations of strongly coupled hydrothermal processes in EGS reservoirs

NASA Astrophysics Data System (ADS)

Watanabe, Norihiro; Blucher, Guido; Cacace, Mauro; Kolditz, Olaf

2016-04-01

A robust and computationally efficient solution is important for 3D modelling of EGS reservoirs. This is particularly the case when the reservoir model includes hydraulic conduits such as induced or natural fractures, fault zones, and wellbore open-hole sections. The existence of such hydraulic conduits results in heterogeneous flow fields and in a strengthened coupling between fluid flow and heat transport processes via temperature dependent fluid properties (e.g. density and viscosity). A commonly employed partitioned solution (or operator-splitting solution) may not robustly work for such strongly coupled problems its applicability being limited by small time step sizes (e.g. 5-10 days) whereas the processes have to be simulated for 10-100 years. To overcome this limitation, an alternative approach is desired which can guarantee a robust solution of the coupled problem with minor constraints on time step sizes. In this work, we present a Newton-Raphson based monolithic coupling approach implemented in the OpenGeoSys simulator (OGS) combined with the Portable, Extensible Toolkit for Scientific Computation (PETSc) library. The PETSc library is used for both linear and nonlinear solvers as well as MPI-based parallel computations. The suggested method has been tested by application to the 3D reservoir site of Groß Schönebeck, in northern Germany. Results show that the exact Newton-Raphson approach can also be limited to small time step sizes (e.g. one day) due to slight oscillations in the temperature field. The usage of a line search technique and modification of the Jacobian matrix were necessary to achieve robust convergence of the nonlinear solution. For the studied example, the proposed monolithic approach worked even with a very large time step size of 3.5 years.

The modular approach enables a fully ab initio simulation of the contacts between 3D and 2D materials.

PubMed

Fediai, Artem; Ryndyk, Dmitry A; Cuniberti, Gianaurelio

2016-10-05

Up to now, the electrical properties of the contacts between 3D metals and 2D materials have never been computed at a fully ab initio level due to the huge number of atomic orbitals involved in a current path from an electrode to a pristine 2D material. As a result, there are still numerous open questions and controversial theories on the electrical properties of systems with 3D/2D interfaces-for example, the current path and the contact length scalability. Our work provides a first-principles solution to this long-standing problem with the use of the modular approach, a method which rigorously combines a Green function formalism with the density functional theory (DFT) for this particular contact type. The modular approach is a general approach valid for any 3D/2D contact. As an example, we apply it to the most investigated among 3D/2D contacts-metal/graphene contacts-and show its abilities and consistency by comparison with existing experimental data. As it is applicable to any 3D/2D interface, the modular approach allows the engineering of 3D/2D contacts with the pre-defined electrical properties.

Polarimetry as a tool for the study of solutions of chiral solutes.

PubMed

Orlova, Anna V; Andrade, Renato R; da Silva, Clarissa O; Zinin, Alexander I; Kononov, Leonid O

2014-01-13

Optical rotation of aqueous solutions of D-levoglucosan was studied experimentally in the 0.03-4.0 mol L(-1) concentration range and a nonlinear concentration dependence of specific optical rotation (SR) was revealed. Discontinuities observed in the concentration plot of SR (at 0.1, 0.3, 0.5, 1.0, and 2.0 mol L(-1)) are well correlated with those found by static and dynamic light scattering and identify concentration ranges in which different solution domains (supramers) may exist. The average SR experimental value for a D-levoglucosan aqueous solution ([α]D(28) -58.5±8.7 deg dm(-1) cm(-3) g(-1)) was found to be in good agreement with values obtained by theoretical calculation (TD-DFT/GIAO) of SR for 15 different conformers revealed by conformational sampling at the PCM/B3LYP/6-311++G(2d,2p)//B3LYP/6-31+G(d,p) level, which were shown to be strongly affected by the solvation microenvironment (0, 1, 2, and 3 explicit solvent molecules considered) due to local geometrical changes induced in the solute molecule. This exceptionally high sensitivity of SR makes polarimetry a unique method capable of sensing changes in the structure of supramers detected in this study. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Variational Solutions and Random Dynamical Systems to SPDEs Perturbed by Fractional Gaussian Noise

PubMed Central

Zeng, Caibin; Yang, Qigui; Cao, Junfei

2014-01-01

This paper deals with the following type of stochastic partial differential equations (SPDEs) perturbed by an infinite dimensional fractional Brownian motion with a suitable volatility coefficient Φ: dX(t) = A(X(t))dt+Φ(t)dB H(t), where A is a nonlinear operator satisfying some monotonicity conditions. Using the variational approach, we prove the existence and uniqueness of variational solutions to such system. Moreover, we prove that this variational solution generates a random dynamical system. The main results are applied to a general type of nonlinear SPDEs and the stochastic generalized p-Laplacian equation. PMID:24574903

Reactive Transport Modeling of Induced Calcite Precipitation Reaction Fronts in Porous Media Using A Parallel, Fully Coupled, Fully Implicit Approach

NASA Astrophysics Data System (ADS)

Guo, L.; Huang, H.; Gaston, D.; Redden, G. D.; Fox, D. T.; Fujita, Y.

2010-12-01

Inducing mineral precipitation in the subsurface is one potential strategy for immobilizing trace metal and radionuclide contaminants. Generating mineral precipitates in situ can be achieved by manipulating chemical conditions, typically through injection or in situ generation of reactants. How these reactants transport, mix and react within the medium controls the spatial distribution and composition of the resulting mineral phases. Multiple processes, including fluid flow, dispersive/diffusive transport of reactants, biogeochemical reactions and changes in porosity-permeability, are tightly coupled over a number of scales. Numerical modeling can be used to investigate the nonlinear coupling effects of these processes which are quite challenging to explore experimentally. Many subsurface reactive transport simulators employ a de-coupled or operator-splitting approach where transport equations and batch chemistry reactions are solved sequentially. However, such an approach has limited applicability for biogeochemical systems with fast kinetics and strong coupling between chemical reactions and medium properties. A massively parallel, fully coupled, fully implicit Reactive Transport simulator (referred to as “RAT”) based on a parallel multi-physics object-oriented simulation framework (MOOSE) has been developed at the Idaho National Laboratory. Within this simulator, systems of transport and reaction equations can be solved simultaneously in a fully coupled, fully implicit manner using the Jacobian Free Newton-Krylov (JFNK) method with additional advanced computing capabilities such as (1) physics-based preconditioning for solution convergence acceleration, (2) massively parallel computing and scalability, and (3) adaptive mesh refinements for 2D and 3D structured and unstructured mesh. The simulator was first tested against analytical solutions, then applied to simulating induced calcium carbonate mineral precipitation in 1D columns and 2D flow cells as analogs to homogeneous and heterogeneous porous media, respectively. In 1D columns, calcium carbonate mineral precipitation was driven by urea hydrolysis catalyzed by urease enzyme, and in 2D flow cells, calcium carbonate mineral forming reactants were injected sequentially, forming migrating reaction fronts that are typically highly nonuniform. The RAT simulation results for the spatial and temporal distributions of precipitates, reaction rates and major species in the system, and also for changes in porosity and permeability, were compared to both laboratory experimental data and computational results obtained using other reactive transport simulators. The comparisons demonstrate the ability of RAT to simulate complex nonlinear systems and the advantages of fully coupled approaches, over de-coupled methods, for accurate simulation of complex, dynamic processes such as engineered mineral precipitation in subsurface environments.

Multiresponse Optimization of Process Parameters in Turning of GFRP Using TOPSIS Method

PubMed Central

Parida, Arun Kumar; Routara, Bharat Chandra

2014-01-01

Taguchi's design of experiment is utilized to optimize the process parameters in turning operation with dry environment. Three parameters, cutting speed (v), feed (f), and depth of cut (d), with three different levels are taken for the responses like material removal rate (MRR) and surface roughness (R a). The machining is conducted with Taguchi L9 orthogonal array, and based on the S/N analysis, the optimal process parameters for surface roughness and MRR are calculated separately. Considering the larger-the-better approach, optimal process parameters for material removal rate are cutting speed at level 3, feed at level 2, and depth of cut at level 3, that is, v 3-f 2-d 3. Similarly for surface roughness, considering smaller-the-better approach, the optimal process parameters are cutting speed at level 1, feed at level 1, and depth of cut at level 3, that is, v 1-f 1-d 3. Results of the main effects plot indicate that depth of cut is the most influencing parameter for MRR but cutting speed is the most influencing parameter for surface roughness and feed is found to be the least influencing parameter for both the responses. The confirmation test is conducted for both MRR and surface roughness separately. Finally, an attempt has been made to optimize the multiresponses using technique for order preference by similarity to ideal solution (TOPSIS) with Taguchi approach. PMID:27437503

Numerical solutions of Navier-Stokes equations for compressible turbulent two/three dimensional flows in terminal shock region of an inlet/diffuser

NASA Technical Reports Server (NTRS)

Liu, N. S.; Shamroth, S. J.; Mcdonald, H.

1983-01-01

The multidimensional ensemble averaged compressible time dependent Navier Stokes equations in conjunction with mixing length turbulence model and shock capturing technique were used to study the terminal shock type of flows in various flight regimes occurring in a diffuser/inlet model. The numerical scheme for solving the governing equations is based on a linearized block implicit approach and the following high Reynolds number calculations were carried out: (1) 2 D, steady, subsonic; (2) 2 D, steady, transonic with normal shock; (3) 2 D, steady, supersonic with terminal shock; (4) 2 D, transient process of shock development and (5) 3 D, steady, transonic with normal shock. The numerical results obtained for the 2 D and 3 D transonic shocked flows were compared with corresponding experimental data; the calculated wall static pressure distributions agree well with the measured data.

Investigation of compositional segregation during unidirectional solidification of solid solution semiconducting alloys

NASA Technical Reports Server (NTRS)

Wang, J. C.

1982-01-01

Compositional segregation of solid solution semiconducting alloys in the radial direction during unidirectional solidification was investigated by calculating the effect of a curved solid liquid interface on solute concentration at the interface on the solid. The formulation is similar to that given by Coriell, Boisvert, Rehm, and Sekerka except that a more realistic cylindrical coordinate system which is moving with the interface is used. Analytical results were obtained for very small and very large values of beta with beta = VR/D, where V is the velocity of solidification, R the radius of the specimen, and D the diffusivity of solute in the liquid. For both very small and very large beta, the solute concentration at the interface in the solid C(si) approaches C(o) (original solute concentration) i.e., the deviation is minimal. The maximum deviation of C(si) from C(o) occurs for some intermediate value of beta.

GRACE time-variable gravity field recovery using an improved energy balance approach

NASA Astrophysics Data System (ADS)

Shang, Kun; Guo, Junyi; Shum, C. K.; Dai, Chunli; Luo, Jia

2015-12-01

A new approach based on energy conservation principle for satellite gravimetry mission has been developed and yields more accurate estimation of in situ geopotential difference observables using K-band ranging (KBR) measurements from the Gravity Recovery and Climate Experiment (GRACE) twin-satellite mission. This new approach preserves more gravity information sensed by KBR range-rate measurements and reduces orbit error as compared to previous energy balance methods. Results from analysis of 11 yr of GRACE data indicated that the resulting geopotential difference estimates agree well with predicted values from official Level 2 solutions: with much higher correlation at 0.9, as compared to 0.5-0.8 reported by previous published energy balance studies. We demonstrate that our approach produced a comparable time-variable gravity solution with the Level 2 solutions. The regional GRACE temporal gravity solutions over Greenland reveals that a substantially higher temporal resolution is achievable at 10-d sampling as compared to the official monthly solutions, but without the compromise of spatial resolution, nor the need to use regularization or post-processing.

One-dimensional zinc oxide nanomaterials synthesis and photovoltaic applications

NASA Astrophysics Data System (ADS)

Weintraub, Benjamin A.

As humanly engineered materials systems approach the atomic scale, top-down manufacturing approaches breakdown and following nature's example, bottom-up or self-assembly methods have the potential to emerge as the dominant paradigm. Synthesis of one-dimensional nanomaterials takes advantage of such self-assembly manufacturing techniques, but until now most efforts have relied on high temperature vapor phase schemes which are limited in scalability and compatibility with organic materials. The solution-phase approach is an attractive low temperature alternative to overcome these shortcomings. To this end, this thesis is a study of the rationale solution-phase synthesis of ZnO nanowires and applications in photovoltaics. The following thesis goals have been achieved: rationale synthesis of a single ZnO nanowire on a polymer substrate without seeding, design of a wafer-scale technique to control ZnO nanowire array density using layer-by-layer polymers, determination of optimal nanowire field emitter density to maximize the field enhancement factor, design of bridged nanowires across metal electrodes to order to circumvent post-synthesis manipulation steps, electrical characterization of bridged nanowires, rationale solution-phase synthesis of long ZnO nanowires on optical fibers, fabrication of ZnO nanowire dye-sensitized solar cells on optical fibers, electrical and optical characterization of solar cell devices, comparison studies of 2-D versus 3-D nanowire dye-sensitized solar cell devices, and achievement of 6-fold solar cell power conversion efficiency enhancement using a 3-D approach. The thesis results have implications in nanomanufacturing scale-up and next generation photovoltaics.

A k-Vector Approach to Sampling, Interpolation, and Approximation

NASA Astrophysics Data System (ADS)

Mortari, Daniele; Rogers, Jonathan

2013-12-01

The k-vector search technique is a method designed to perform extremely fast range searching of large databases at computational cost independent of the size of the database. k-vector search algorithms have historically found application in satellite star-tracker navigation systems which index very large star catalogues repeatedly in the process of attitude estimation. Recently, the k-vector search algorithm has been applied to numerous other problem areas including non-uniform random variate sampling, interpolation of 1-D or 2-D tables, nonlinear function inversion, and solution of systems of nonlinear equations. This paper presents algorithms in which the k-vector search technique is used to solve each of these problems in a computationally-efficient manner. In instances where these tasks must be performed repeatedly on a static (or nearly-static) data set, the proposed k-vector-based algorithms offer an extremely fast solution technique that outperforms standard methods.

Documentation and verification of VST2D; a model for simulating transient, Variably Saturated, coupled water-heat-solute Transport in heterogeneous, anisotropic 2-Dimensional, ground-water systems with variable fluid density

USGS Publications Warehouse

Friedel, Michael J.

2001-01-01

This report describes a model for simulating transient, Variably Saturated, coupled water-heatsolute Transport in heterogeneous, anisotropic, 2-Dimensional, ground-water systems with variable fluid density (VST2D). VST2D was developed to help understand the effects of natural and anthropogenic factors on quantity and quality of variably saturated ground-water systems. The model solves simultaneously for one or more dependent variables (pressure, temperature, and concentration) at nodes in a horizontal or vertical mesh using a quasi-linearized general minimum residual method. This approach enhances computational speed beyond the speed of a sequential approach. Heterogeneous and anisotropic conditions are implemented locally using individual element property descriptions. This implementation allows local principal directions to differ among elements and from the global solution domain coordinates. Boundary conditions can include time-varying pressure head (or moisture content), heat, and/or concentration; fluxes distributed along domain boundaries and/or at internal node points; and/or convective moisture, heat, and solute fluxes along the domain boundaries; and/or unit hydraulic gradient along domain boundaries. Other model features include temperature and concentration dependent density (liquid and vapor) and viscosity, sorption and/or decay of a solute, and capability to determine moisture content beyond residual to zero. These features are described in the documentation together with development of the governing equations, application of the finite-element formulation (using the Galerkin approach), solution procedure, mass and energy balance considerations, input requirements, and output options. The VST2D model was verified, and results included solutions for problems of water transport under isohaline and isothermal conditions, heat transport under isobaric and isohaline conditions, solute transport under isobaric and isothermal conditions, and coupled water-heat-solute transport. The first three problems considered in model verification were compared to either analytical or numerical solutions, whereas the coupled problem was compared to measured laboratory results for which no known analytic solutions or numerical models are available. The test results indicate the model is accurate and applicable for a wide range of conditions, including when water (liquid and vapor), heat (sensible and latent), and solute are coupled in ground-water systems. The cumulative residual errors for the coupled problem tested was less than 10-8 cubic centimeter per cubic centimeter, 10-5 moles per kilogram, and 102 calories per cubic meter for liquid water content, solute concentration and heat content, respectively. This model should be useful to hydrologists, engineers, and researchers interested in studying coupled processes associated with variably saturated transport in ground-water systems.

Review of Real-Time 3-Dimensional Image Guided Radiation Therapy on Standard-Equipped Cancer Radiation Therapy Systems: Are We at the Tipping Point for the Era of Real-Time Radiation Therapy?

PubMed

Keall, Paul J; Nguyen, Doan Trang; O'Brien, Ricky; Zhang, Pengpeng; Happersett, Laura; Bertholet, Jenny; Poulsen, Per R

2018-04-14

To review real-time 3-dimensional (3D) image guided radiation therapy (IGRT) on standard-equipped cancer radiation therapy systems, focusing on clinically implemented solutions. Three groups in 3 continents have clinically implemented novel real-time 3D IGRT solutions on standard-equipped linear accelerators. These technologies encompass kilovoltage, combined megavoltage-kilovoltage, and combined kilovoltage-optical imaging. The cancer sites treated span pelvic and abdominal tumors for which respiratory motion is present. For each method the 3D-measured motion during treatment is reported. After treatment, dose reconstruction was used to assess the treatment quality in the presence of motion with and without real-time 3D IGRT. The geometric accuracy was quantified through phantom experiments. A literature search was conducted to identify additional real-time 3D IGRT methods that could be clinically implemented in the near future. The real-time 3D IGRT methods were successfully clinically implemented and have been used to treat more than 200 patients. Systematic target position shifts were observed using all 3 methods. Dose reconstruction demonstrated that the delivered dose is closer to the planned dose with real-time 3D IGRT than without real-time 3D IGRT. In addition, compromised target dose coverage and variable normal tissue doses were found without real-time 3D IGRT. The geometric accuracy results with real-time 3D IGRT had a mean error of <0.5 mm and a standard deviation of <1.1 mm. Numerous additional articles exist that describe real-time 3D IGRT methods using standard-equipped radiation therapy systems that could also be clinically implemented. Multiple clinical implementations of real-time 3D IGRT on standard-equipped cancer radiation therapy systems have been demonstrated. Many more approaches that could be implemented were identified. These solutions provide a pathway for the broader adoption of methods to make radiation therapy more accurate, impacting tumor and normal tissue dose, margins, and ultimately patient outcomes. Copyright © 2018 Elsevier Inc. All rights reserved.

Open conformation of a substrate-binding cleft: sup 19 F NMR studies of cleft angle in the D-galactose chemosensory receptor

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

Luck, L.A.; Falke, J.J.

1991-07-02

The Escherichia coli D-galactose and D-glucose receptor is a two-domain structure with a sugar-binding site at the interface between domains. The structure of the closed cleft containing bound D-glucose has been determined crystalloghraphically, but the open cleft remains to be characterized. The present study illustrates a generalizable approach that is used to detect and analyze both the open- and closed-cleft conformations in solution. A {sup 19}F nucleus located inside the cleft is monitored by {sup 19}F NMR. When the cleft is occupied by D-glucose, the {sup 19}F nucleus is found to be inaccessible to the aqueous paramagnetic probe Gd{center dot}EDTA,more » verifying that the occupied cleft is closed in solution and inaccessible to bulk solvent. When the cleft is empty, the {sup 19}F nucleus becomes accessible to the paramagnet such that the distance of closest approach is r {le} 10 {angstrom}, indicating that the empty cleft opens at least transiently by an angle {theta} {ge} 18 {plus minus} 3{degrees}.« less

Influence of the ZnO nanoarchitecture on the electrochemical performances of binder-free anodes for Li storage

NASA Astrophysics Data System (ADS)

Dall'Asta, V.; Tealdi, C.; Resmini, A.; Anselmi Tamburini, U.; Mustarelli, P.; Quartarone, E.

2017-03-01

Zinc oxide nanoarchitectures may be employed as binder-free, high specific capacity anodes for lithium batteries. By means of simple and low-impact wet chemistry approaches, we synthesized 1D (nanorods), 2D (single- and multi-layered nanosheets), and 3D (nanobrushes) ZnO arrays. These nanoarchitectures were compared as far as concerns their electrochemical properties and the structural modifications upon lithiation/delithiation. The best results were offered by 2D nanosheets, which showed reversible capacity of the order of 400 mAhg-1 after 100 cycles at 1 Ag-1. This was due to: i) small nanoparticles, with average diameter of about 10 nm, which maximize the array specific surface area and favor the formation of the LiZn alloy; ii) the presence of a mesoporous texture, which allows larger space for accommodating the volume changes upon lithiation/delithiation. However, also these 2D structures showed large irreversible capacity losses. Our work highlights the need for more efficient buffering solutions in ZnO binder-free nanostructured anodes.

Digital phased array beamforming using single-bit delta-sigma conversion with non-uniform oversampling.

PubMed

Kozak, M; Karaman, M

2001-07-01

Digital beamforming based on oversampled delta-sigma (delta sigma) analog-to-digital (A/D) conversion can reduce the overall cost, size, and power consumption of phased array front-end processing. The signal resampling involved in dynamic delta sigma beamforming, however, disrupts synchronization between the modulators and demodulator, causing significant degradation in the signal-to-noise ratio. As a solution to this, we have explored a new digital beamforming approach based on non-uniform oversampling delta sigma A/D conversion. Using this approach, the echo signals received by the transducer array are sampled at time instants determined by the beamforming timing and then digitized by single-bit delta sigma A/D conversion prior to the coherent beam summation. The timing information involves a non-uniform sampling scheme employing different clocks at each array channel. The delta sigma coded beamsums obtained by adding the delayed 1-bit coded RF echo signals are then processed through a decimation filter to produce final beamforming outputs. The performance and validity of the proposed beamforming approach are assessed by means of emulations using experimental raw RF data.

YORP torques with 1D thermal model

NASA Astrophysics Data System (ADS)

Breiter, S.; Bartczak, P.; Czekaj, M.

2010-11-01

A numerical model of the Yarkovsky-O'Keefe-Radzievskii-Paddack (YORP) effect for objects defined in terms of a triangular mesh is described. The algorithm requires that each surface triangle can be handled independently, which implies the use of a 1D thermal model. Insolation of each triangle is determined by an optimized ray-triangle intersection search. Surface temperature is modelled with a spectral approach; imposing a quasi-periodic solution we replace heat conduction equation by the Helmholtz equation. Non-linear boundary conditions are handled by an iterative, fast Fourier transform based solver. The results resolve the question of the YORP effect in rotation rate independence on conductivity within the non-linear 1D thermal model regardless of the accuracy issues and homogeneity assumptions. A seasonal YORP effect in attitude is revealed for objects moving on elliptic orbits when a non-linear thermal model is used.

Migration of antioxidants from polylactic acid films, a parameter estimation approach: Part I - A model including convective mass transfer coefficient.

PubMed

Samsudin, Hayati; Auras, Rafael; Burgess, Gary; Dolan, Kirk; Soto-Valdez, Herlinda

2018-03-01

A two-step solution based on the boundary conditions of Crank's equations for mass transfer in a film was developed. Three driving factors, the diffusion (D), partition (K p,f ) and convective mass transfer coefficients (h), govern the sorption and/or desorption kinetics of migrants from polymer films. These three parameters were simultaneously estimated. They provide in-depth insight into the physics of a migration process. The first step was used to find the combination of D, K p,f and h that minimized the sums of squared errors (SSE) between the predicted and actual results. In step 2, an ordinary least square (OLS) estimation was performed by using the proposed analytical solution containing D, K p,f and h. Three selected migration studies of PLA/antioxidant-based films were used to demonstrate the use of this two-step solution. Additional parameter estimation approaches such as sequential and bootstrap were also performed to acquire a better knowledge about the kinetics of migration. The proposed model successfully provided the initial guesses for D, K p,f and h. The h value was determined without performing a specific experiment for it. By determining h together with D, under or overestimation issues pertaining to a migration process can be avoided since these two parameters are correlated. Copyright © 2017 Elsevier Ltd. All rights reserved.

Axisymmetric Plume Simulations with NASA's DSMC Analysis Code

NASA Technical Reports Server (NTRS)

Stewart, B. D.; Lumpkin, F. E., III

2012-01-01

A comparison of axisymmetric Direct Simulation Monte Carlo (DSMC) Analysis Code (DAC) results to analytic and Computational Fluid Dynamics (CFD) solutions in the near continuum regime and to 3D DAC solutions in the rarefied regime for expansion plumes into a vacuum is performed to investigate the validity of the newest DAC axisymmetric implementation. This new implementation, based on the standard DSMC axisymmetric approach where the representative molecules are allowed to move in all three dimensions but are rotated back to the plane of symmetry by the end of the move step, has been fully integrated into the 3D-based DAC code and therefore retains all of DAC s features, such as being able to compute flow over complex geometries and to model chemistry. Axisymmetric DAC results for a spherically symmetric isentropic expansion are in very good agreement with a source flow analytic solution in the continuum regime and show departure from equilibrium downstream of the estimated breakdown location. Axisymmetric density contours also compare favorably against CFD results for the R1E thruster while temperature contours depart from equilibrium very rapidly away from the estimated breakdown surface. Finally, axisymmetric and 3D DAC results are in very good agreement over the entire plume region and, as expected, this new axisymmetric implementation shows a significant reduction in computer resources required to achieve accurate simulations for this problem over the 3D simulations.

Accelerating NLTE radiative transfer by means of the Forth-and-Back Implicit Lambda Iteration: A two-level atom line formation in 2D Cartesian coordinates

NASA Astrophysics Data System (ADS)

Milić, Ivan; Atanacković, Olga

2014-10-01

State-of-the-art methods in multidimensional NLTE radiative transfer are based on the use of local approximate lambda operator within either Jacobi or Gauss-Seidel iterative schemes. Here we propose another approach to the solution of 2D NLTE RT problems, Forth-and-Back Implicit Lambda Iteration (FBILI), developed earlier for 1D geometry. In order to present the method and examine its convergence properties we use the well-known instance of the two-level atom line formation with complete frequency redistribution. In the formal solution of the RT equation we employ short characteristics with two-point algorithm. Using an implicit representation of the source function in the computation of the specific intensities, we compute and store the coefficients of the linear relations J=a+bS between the mean intensity J and the corresponding source function S. The use of iteration factors in the ‘local’ coefficients of these implicit relations in two ‘inward’ sweeps of 2D grid, along with the update of the source function in other two ‘outward’ sweeps leads to four times faster solution than the Jacobi’s one. Moreover, the update made in all four consecutive sweeps of the grid leads to an acceleration by a factor of 6-7 compared to the Jacobi iterative scheme.

A General Solution for Groundwater Flow in Estuarine Leaky Aquifer System with Considering Aquifer Anisotropy

NASA Astrophysics Data System (ADS)

Chen, Po-Chia; Chuang, Mo-Hsiung; Tan, Yih-Chi

2014-05-01

In recent years the urban and industrial developments near the coastal area are rapid and therefore the associated population grows dramatically. More and more water demand for human activities, agriculture irrigation, and aquaculture relies on heavy pumping in coastal area. The decline of groundwater table may result in the problems of seawater intrusion and/or land subsidence. Since the 1950s, numerous studies focused on the effect of tidal fluctuation on the groundwater flow in the coastal area. Many studies concentrated on the developments of one-dimensional (1D) and two-dimensional (2D) analytical solutions describing the tide-induced head fluctuations. For example, Jacob (1950) derived an analytical solution of 1D groundwater flow in a confined aquifer with a boundary condition subject to sinusoidal oscillation. Jiao and Tang (1999) derived a 1D analytical solution of a leaky confined aquifer by considered a constant groundwater head in the overlying unconfined aquifer. Jeng et al. (2002) studied the tidal propagation in a coupled unconfined and confined costal aquifer system. Sun (1997) presented a 2D solution for groundwater response to tidal loading in an estuary. Tang and Jiao (2001) derived a 2D analytical solution in a leaky confined aquifer system near open tidal water. This study aims at developing a general analytical solution describing the head fluctuations in a 2D estuarine aquifer system consisted of an unconfined aquifer, a confined aquifer, and an aquitard between them. Both the confined and unconfined aquifers are considered to be anisotropic. The predicted head fluctuations from this solution will compare with the simulation results from the MODFLOW program. In addition, the solutions mentioned above will be shown to be special cases of the present solution. Some hypothetical cases regarding the head fluctuation in costal aquifers will be made to investigate the dynamic effects of water table fluctuation, hydrogeological conditions, and characteristics of soil on the groundwater level fluctuations in the 2D estuarine leaky aquifer system.

An immersive surgery training system with live streaming capability.

PubMed

Yang, Yang; Guo, Xinqing; Yu, Zhan; Steiner, Karl V; Barner, Kenneth E; Bauer, Thomas L; Yu, Jingyi

2014-01-01

Providing real-time, interactive immersive surgical training has been a key research area in telemedicine. Earlier approaches have mainly adopted videotaped training that can only show imagery from a fixed view point. Recent advances on commodity 3D imaging have enabled a new paradigm for immersive surgical training by acquiring nearly complete 3D reconstructions of actual surgical procedures. However, unlike 2D videotaping that can easily stream data in real-time, by far 3D imaging based solutions require pre-capturing and processing the data; surgical trainings using the data have to be conducted offline after the acquisition. In this paper, we present a new real-time immersive 3D surgical training system. Our solution builds upon the recent multi-Kinect based surgical training system [1] that can acquire and display high delity 3D surgical procedures using only a small number of Microsoft Kinect sensors. We build on top of the system a client-server model for real-time streaming. On the server front, we efficiently fuse multiple Kinect data acquired from different viewpoints and compress and then stream the data to the client. On the client front, we build an interactive space-time navigator to allow remote users (e.g., trainees) to witness the surgical procedure in real-time as if they were present in the room.

Uniform two-dimensional square assemblies from conjugated block copolymers driven by π–π interactions with controllable sizes

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

Han, Liang; Wang, Meijing; Jia, Xiangmeng

Two-dimensional (2-D) micro- and nano- architectures are attractive because of their unique properties caused by their ultrathin and flat morphologies. However, the formation of 2-D supramolecular highly symmetrical structures with considerable control is still a major challenge. Here, we presented a simple approach for the preparation of regular and homogeneous 2-D fluorescent square noncrystallization micelles with conjugated diblock copolymers PPV12-b-P2VPn through a process of dissolving-cooling-aging. The scale of the formed micelles could be controlled by the ratio of PPV/P2VP blocks and the concentration of the solution. The forming process of the platelet square micelles was analyzed by UV-Vis, DLS andmore » SLS, while the molecular arrangement was characterized by GIXD. The results revealed that the micelles of PPV12-b-P2VPn initially form 1-D structures and then grow into 2-D structures in solution, and the growth is driven by intermolecular π-π interactions with the PPV12 blocks. The formation of 2-D square micelles is induced by herringbone arrangement of the molecules, which is closely related to the presence of the branched alkyl chains attached to conjugated PPV12 cores.« less

Quasinormal Frequencies of D-Dimensional Schwarzschild Black Holes: Evaluation via Continued Fraction Method

NASA Astrophysics Data System (ADS)

Rostworowski, A.

2007-01-01

We adopt Leaver's [E. Leaver, {ITALIC Proc. R. Soc. Lond.} {A402}, 285 (1985)] method to determine quasi normal frequencies of the Schwarzschild black hole in higher (D geq 10) dimensions. In D-dimensional Schwarzschild metric, when D increases, more and more singularities, spaced uniformly on the unit circle |r|=1, approach the horizon at r=rh=1. Thus, a solution satisfying the outgoing wave boundary condition at the horizon must be continued to some mid point and only then the continued fraction condition can be applied. This prescription is general and applies to all cases for which, due to regular singularities on the way from the point of interest to the irregular singularity, Leaver's method in its original setting breaks down. We illustrate the method calculating gravitational vector and tensor quasinormal frequencies of the Schwarzschild black hole in D=11 and D=10 dimensions. We also give the details for the D=9 case, considered in the work of P. Bizoz, T. Chmaj, A. Rostworowski, B.G. Schmidt and Z. Tabor {ITALIC Phys. Rev.}{D72}, 121502(R) (2005) .

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

Binotti, M.; Zhu, G.; Gray, A.

An analytical approach, as an extension of one newly developed method -- First-principle OPTical Intercept Calculation (FirstOPTIC) -- is proposed to treat the geometrical impact of three-dimensional (3-D) effects on parabolic trough optical performance. The mathematical steps of this analytical approach are presented and implemented numerically as part of the suite of FirstOPTIC code. In addition, the new code has been carefully validated against ray-tracing simulation results and available numerical solutions. This new analytical approach to treating 3-D effects will facilitate further understanding and analysis of the optical performance of trough collectors as a function of incidence angle.

A Semi-implicit Treatment of Porous Media in Steady-State CFD.

PubMed

Domaingo, Andreas; Langmayr, Daniel; Somogyi, Bence; Almbauer, Raimund

There are many situations in computational fluid dynamics which require the definition of source terms in the Navier-Stokes equations. These source terms not only allow to model the physics of interest but also have a strong impact on the reliability, stability, and convergence of the numerics involved. Therefore, sophisticated numerical approaches exist for the description of such source terms. In this paper, we focus on the source terms present in the Navier-Stokes or Euler equations due to porous media-in particular the Darcy-Forchheimer equation. We introduce a method for the numerical treatment of the source term which is independent of the spatial discretization and based on linearization. In this description, the source term is treated in a fully implicit way whereas the other flow variables can be computed in an implicit or explicit manner. This leads to a more robust description in comparison with a fully explicit approach. The method is well suited to be combined with coarse-grid-CFD on Cartesian grids, which makes it especially favorable for accelerated solution of coupled 1D-3D problems. To demonstrate the applicability and robustness of the proposed method, a proof-of-concept example in 1D, as well as more complex examples in 2D and 3D, is presented.

Intercomparison of 3D pore-scale flow and solute transport simulation methods

DOE PAGES

Mehmani, Yashar; Schoenherr, Martin; Pasquali, Andrea; ...

2015-09-28

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based onmore » the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This paper provides support for confidence in a variety of pore-scale modeling methods and motivates further development and application of pore-scale simulation methods.« less

Intercomparison of 3D pore-scale flow and solute transport simulation methods

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

Yang, Xiaofan; Mehmani, Yashar; Perkins, William A.

2016-09-01

Multiple numerical approaches have been developed to simulate porous media fluid flow and solute transport at the pore scale. These include 1) methods that explicitly model the three-dimensional geometry of pore spaces and 2) methods that conceptualize the pore space as a topologically consistent set of stylized pore bodies and pore throats. In previous work we validated a model of the first type, using computational fluid dynamics (CFD) codes employing a standard finite volume method (FVM), against magnetic resonance velocimetry (MRV) measurements of pore-scale velocities. Here we expand that validation to include additional models of the first type based onmore » the lattice Boltzmann method (LBM) and smoothed particle hydrodynamics (SPH), as well as a model of the second type, a pore-network model (PNM). The PNM approach used in the current study was recently improved and demonstrated to accurately simulate solute transport in a two-dimensional experiment. While the PNM approach is computationally much less demanding than direct numerical simulation methods, the effect of conceptualizing complex three-dimensional pore geometries on solute transport in the manner of PNMs has not been fully determined. We apply all four approaches (FVM-based CFD, LBM, SPH and PNM) to simulate pore-scale velocity distributions and (for capable codes) nonreactive solute transport, and intercompare the model results. Comparisons are drawn both in terms of macroscopic variables (e.g., permeability, solute breakthrough curves) and microscopic variables (e.g., local velocities and concentrations). Generally good agreement was achieved among the various approaches, but some differences were observed depending on the model context. The intercomparison work was challenging because of variable capabilities of the codes, and inspired some code enhancements to allow consistent comparison of flow and transport simulations across the full suite of methods. This study provides support for confidence in a variety of pore-scale modeling methods and motivates further development and application of pore-scale simulation methods.« less

NMR 1D-imaging of water infiltration into mesoporous matrices.

PubMed

Le Feunteun, Steven; Diat, Olivier; Guillermo, Armel; Poulesquen, Arnaud; Podor, Renaud

2011-04-01

It is shown that coupling nuclear magnetic resonance (NMR) 1D-imaging with the measure of NMR relaxation times and self-diffusion coefficients can be a very powerful approach to investigate fluid infiltration into porous media. Such an experimental design was used to study the very slow seeping of pure water into hydrophobic materials. We consider here three model samples of nuclear waste conditioning matrices which consist in a dispersion of NaNO(3) (highly soluble) and/or BaSO(4) (poorly soluble) salt grains embedded in a bitumen matrix. Beyond studying the moisture progression according to the sample depth, we analyze the water NMR relaxation times and self-diffusion coefficients along its 1D-concentration profile to obtain spatially resolved information on the solution properties and on the porous structure at different scales. It is also shown that, when the relaxation or self-diffusion properties are multimodal, the 1D-profile of each water population is recovered. Three main levels of information were disclosed along the depth-profiles. They concern (i) the water uptake kinetics, (ii) the salinity and the molecular dynamics of the infiltrated solutions and (iii) the microstructure of the water-filled porosities: open networks coexisting with closed pores. All these findings were fully validated and enriched by NMR cryoporometry experiments and by performing environmental scanning electronic microscopy observations. Surprisingly, results clearly show that insoluble salts enhance the water progression and thereby increase the capability of the material to uptake water. Copyright © 2011 Elsevier Inc. All rights reserved.

Influence of isotopic disorder on solid state amorphization and polyamorphism in solid H2O -D2O solutions

NASA Astrophysics Data System (ADS)

Gromnitskaya, E. L.; Danilov, I. V.; Lyapin, A. G.; Brazhkin, V. V.

2015-10-01

We present a low-temperature and high-pressure ultrasonic study of elastic properties of isotopic H2O-D2O solid solutions, comparing their properties with those of the isotopically pure H2O and D2O ices. Measurements were carried out for solid state amorphization (SSA) from 1h to high-density amorphous (HDA) ice upon compression up to 1.8 GPa at 77 K and for the temperature-induced (77 -190 K ) u-HDA (unrelaxed HDA) → e-HDA (expanded HDA) → low-density amorphous (LDA )→1 c cascade of ice transformations near room pressure. There are many similarities in the elasticity behaviour of H2O ,D2O , and H2O-D2O solid solutions, including the softening of the shear elastic modulus as a precursor of SSA and the HDA →LDA transition. We have found significant isotopic effects during H/D substitution, including elastic softening of H2O -D2O solid solutions with respect to the isotopically pure ices in the case of the bulk moduli of ices 1c and 1h and for both bulk and shear elastic moduli of HDA ice at high pressures (>1 GPa ) . This softening is related to the configurational isotopic disorder in the solid solutions. At low pressures, the isotope concentration dependence of the elastic moduli of u-HDA ice changes remarkably and becomes monotonic with pronounced change of the bulk modulus (≈20 %) .

Performance analysis of a GPS equipment by general linear models approach

NASA Astrophysics Data System (ADS)

Teodoro, M. Filomena; Gonçalves, Fernando M.; Correia, Anacleto

2017-06-01

One of the major challenges in processing high-accurate long baselines is the presence of un-modelled ionospheric and tropospheric delays. There are effective mitigation strategies for ionospheric biases, such as the ionosphere-free linear combination of L1 and L2 carrier-phase, which can remove about 98% of the first-order ionospheric biases. With few exceptions this was the solution found by LGO for the 11760 baselines processed in this research. Therefore, for successful results, the appropriated approach to the mitigation of biases due to tropospheric delays is vital. The main aim of the investigations presented in this work was to evaluate the improvements, or not, of the rate of baselines successfully produced by adopting an advanced tropospheric bias mitigation strategy as opposed to a sample tropospheric bias mitigation approach. In both cases LGO uses as a priori tropospheric model the simplified Hopfield model, improved in the first case with a zenith tropospheric scale factor per station. Being aware that 1D and 2D present different behaviors, both cases are analyzed individually with each strategy.

Compressive sensing reconstruction of 3D wet refractivity based on GNSS and InSAR observations

NASA Astrophysics Data System (ADS)

Heublein, Marion; Alshawaf, Fadwa; Erdnüß, Bastian; Zhu, Xiao Xiang; Hinz, Stefan

2018-06-01

In this work, the reconstruction quality of an approach for neutrospheric water vapor tomography based on Slant Wet Delays (SWDs) obtained from Global Navigation Satellite Systems (GNSS) and Interferometric Synthetic Aperture Radar (InSAR) is investigated. The novelties of this approach are (1) the use of both absolute GNSS and absolute InSAR SWDs for tomography and (2) the solution of the tomographic system by means of compressive sensing (CS). The tomographic reconstruction is performed based on (i) a synthetic SWD dataset generated using wet refractivity information from the Weather Research and Forecasting (WRF) model and (ii) a real dataset using GNSS and InSAR SWDs. Thus, the validation of the achieved results focuses (i) on a comparison of the refractivity estimates with the input WRF refractivities and (ii) on radiosonde profiles. In case of the synthetic dataset, the results show that the CS approach yields a more accurate and more precise solution than least squares (LSQ). In addition, the benefit of adding synthetic InSAR SWDs into the tomographic system is analyzed. When applying CS, adding synthetic InSAR SWDs into the tomographic system improves the solution both in magnitude and in scattering. When solving the tomographic system by means of LSQ, no clear behavior is observed. In case of the real dataset, the estimated refractivities of both methodologies show a consistent behavior although the LSQ and CS solution strategies differ.

Predicting sorption of pharmaceuticals and personal care products onto soil and digested sludge using artificial neural networks.

PubMed

Barron, Leon; Havel, Josef; Purcell, Martha; Szpak, Michal; Kelleher, Brian; Paull, Brett

2009-04-01

A comprehensive analytical investigation of the sorption behaviour of a large selection of over-the-counter, prescribed pharmaceuticals and illicit drugs to agricultural soils and freeze-dried digested sludges is presented. Batch sorption experiments were carried out to identify which compounds could potentially concentrate in soils as a result of biosolid enrichment. Analysis of aqueous samples was carried out directly using liquid chromatography-tandem mass spectrometry (LC-MS/MS). For solids analysis, combined pressurised liquid extraction and solid phase extraction methods were used prior to LC-MS/MS. Solid-water distribution coefficients (K(d)) were calculated based on slopes of sorption isotherms over a defined concentration range. Molecular descriptors such as log P, pK(a), molar refractivity, aromatic ratio, hydrophilic factor and topological surface area were collected for all solutes and, along with generated K(d) data, were incorporated as a training set within a developed artificial neural network to predict K(d) for all solutes within both sample types. Therefore, this work represents a novel approach using combined and cross-validated analytical and computational techniques to confidently study sorption modes within the environment. The logarithm plots of predicted versus experimentally determined K(d) are presented which showed excellent correlation (R(2) > 0.88), highlighting that artificial neural networks could be used as a predictive tool for this application. To evaluate the developed model, it was used to predict K(d) for meclofenamic acid, mefenamic acid, ibuprofen and furosemide and subsequently compared to experimentally determined values in soil. Ratios of experimental/predicted K(d) values were found to be 1.00, 1.00, 1.75 and 1.65, respectively.

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

Piekarski, D.; Brad, D.

This report is about a work effort where the overall objectives were to establish a methodology and approach for selected transmission and distribution (T&D) grid modernization; monitor the results; and report on the findings, recommendations, and lessons learned. The work reported addressed T&D problems and solutions, related reliability issues, equipment and operation upgrades, and respective field testing.

Investigation on the relationship between solubility of artemisinin and polyvinylpyrroli done addition by using DAOSD approach

NASA Astrophysics Data System (ADS)

Zhang, Jin; Guo, Ran; He, Anqi; Weng, Shifu; Gao, Xiuxiang; Xu, Yizhuang; Noda, Isao; Wu, Jinguang

2017-07-01

In this work, we investigated the influence of polyvinylpyrrolidone (PVP) on the solubility of artemisinin in aqueous solution by using quantitative 1H NMR. Experimental results demonstrate that about 4 times of incremental increase occurs on the solubility of artemisinin upon introducing PVP. In addition, dipole-dipole interaction between the ester group of artemisinin and the amide group of N-methylpyrrolidone (NMP), a model compound of PVP, is characterized by two-dimensional (2D) correlation FTIR spectroscopy with the DAOSD (Double Asynchronous Orthogonal Sample Design) approach developed in our previous work. The observation of cross peaks in a pair of 2D asynchronous spectra suggests that dipole-dipole interaction indeed occurs between the ester group of artemisinin and amide group of NMP. Moreover, the pattern of cross peaks indicates that the carbonyl band of artemisinin undergoes blue-shift while the bandwidth and absorptivity increases via interaction with NMP, and the amide band of NMP undergoes blue-shift while the absorptivity increases via interaction with artemisinin. Dipole-dipole interaction, as one of the strongest intermolecular interaction between artemisinin and excipient, may play an important role in the enhancement of the solubility of artemisinin in aqueous solution.

Viscous Corrections of the Time Incremental Minimization Scheme and Visco-Energetic Solutions to Rate-Independent Evolution Problems

NASA Astrophysics Data System (ADS)

Minotti, Luca; Savaré, Giuseppe

2018-02-01

We propose the new notion of Visco-Energetic solutions to rate-independent systems {(X, E,} d) driven by a time dependent energy E and a dissipation quasi-distance d in a general metric-topological space X. As for the classic Energetic approach, solutions can be obtained by solving a modified time Incremental Minimization Scheme, where at each step the dissipation quasi-distance d is incremented by a viscous correction {δ} (for example proportional to the square of the distance d), which penalizes far distance jumps by inducing a localized version of the stability condition. We prove a general convergence result and a typical characterization by Stability and Energy Balance in a setting comparable to the standard energetic one, thus capable of covering a wide range of applications. The new refined Energy Balance condition compensates for the localized stability and provides a careful description of the jump behavior: at every jump the solution follows an optimal transition, which resembles in a suitable variational sense the discrete scheme that has been implemented for the whole construction.

Estimation of soil-soil solution distribution coefficient of radiostrontium using soil properties.

PubMed

Ishikawa, Nao K; Uchida, Shigeo; Tagami, Keiko

2009-02-01

We propose a new approach for estimation of soil-soil solution distribution coefficient (K(d)) of radiostrontium using some selected soil properties. We used 142 Japanese agricultural soil samples (35 Andosol, 25 Cambisol, 77 Fluvisol, and 5 others) for which Sr-K(d) values had been determined by a batch sorption test and listed in our database. Spearman's rank correlation test was carried out to investigate correlations between Sr-K(d) values and soil properties. Electrical conductivity and water soluble Ca had good correlations with Sr-K(d) values for all soil groups. Then, we found a high correlation between the ratio of exchangeable Ca to Ca concentration in water soluble fraction and Sr-K(d) values with correlation coefficient R=0.72. This pointed us toward a relatively easy way to estimate Sr-K(d) values.

Second order finite-difference ghost-point multigrid methods for elliptic problems with discontinuous coefficients on an arbitrary interface

NASA Astrophysics Data System (ADS)

Coco, Armando; Russo, Giovanni

2018-05-01

In this paper we propose a second-order accurate numerical method to solve elliptic problems with discontinuous coefficients (with general non-homogeneous jumps in the solution and its gradient) in 2D and 3D. The method consists of a finite-difference method on a Cartesian grid in which complex geometries (boundaries and interfaces) are embedded, and is second order accurate in the solution and the gradient itself. In order to avoid the drop in accuracy caused by the discontinuity of the coefficients across the interface, two numerical values are assigned on grid points that are close to the interface: a real value, that represents the numerical solution on that grid point, and a ghost value, that represents the numerical solution extrapolated from the other side of the interface, obtained by enforcing the assigned non-homogeneous jump conditions on the solution and its flux. The method is also extended to the case of matrix coefficient. The linear system arising from the discretization is solved by an efficient multigrid approach. Unlike the 1D case, grid points are not necessarily aligned with the normal derivative and therefore suitable stencils must be chosen to discretize interface conditions in order to achieve second order accuracy in the solution and its gradient. A proper treatment of the interface conditions will allow the multigrid to attain the optimal convergence factor, comparable with the one obtained by Local Fourier Analysis for rectangular domains. The method is robust enough to handle large jump in the coefficients: order of accuracy, monotonicity of the errors and good convergence factor are maintained by the scheme.

Improvement of the Correlative AFM and ToF-SIMS Approach Using an Empirical Sputter Model for 3D Chemical Characterization.

PubMed

Terlier, T; Lee, J; Lee, K; Lee, Y

2018-02-06

Technological progress has spurred the development of increasingly sophisticated analytical devices. The full characterization of structures in terms of sample volume and composition is now highly complex. Here, a highly improved solution for 3D characterization of samples, based on an advanced method for 3D data correction, is proposed. Traditionally, secondary ion mass spectrometry (SIMS) provides the chemical distribution of sample surfaces. Combining successive sputtering with 2D surface projections enables a 3D volume rendering to be generated. However, surface topography can distort the volume rendering by necessitating the projection of a nonflat surface onto a planar image. Moreover, the sputtering is highly dependent on the probed material. Local variation of composition affects the sputter yield and the beam-induced roughness, which in turn alters the 3D render. To circumvent these drawbacks, the correlation of atomic force microscopy (AFM) with SIMS has been proposed in previous studies as a solution for the 3D chemical characterization. To extend the applicability of this approach, we have developed a methodology using AFM-time-of-flight (ToF)-SIMS combined with an empirical sputter model, "dynamic-model-based volume correction", to universally correct 3D structures. First, the simulation of 3D structures highlighted the great advantages of this new approach compared with classical methods. Then, we explored the applicability of this new correction to two types of samples, a patterned metallic multilayer and a diblock copolymer film presenting surface asperities. In both cases, the dynamic-model-based volume correction produced an accurate 3D reconstruction of the sample volume and composition. The combination of AFM-SIMS with the dynamic-model-based volume correction improves the understanding of the surface characteristics. Beyond the useful 3D chemical information provided by dynamic-model-based volume correction, the approach permits us to enhance the correlation of chemical information from spectroscopic techniques with the physical properties obtained by AFM.

A time-parallel approach to strong-constraint four-dimensional variational data assimilation

NASA Astrophysics Data System (ADS)

Rao, Vishwas; Sandu, Adrian

2016-05-01

A parallel-in-time algorithm based on an augmented Lagrangian approach is proposed to solve four-dimensional variational (4D-Var) data assimilation problems. The assimilation window is divided into multiple sub-intervals that allows parallelization of cost function and gradient computations. The solutions to the continuity equations across interval boundaries are added as constraints. The augmented Lagrangian approach leads to a different formulation of the variational data assimilation problem than the weakly constrained 4D-Var. A combination of serial and parallel 4D-Vars to increase performance is also explored. The methodology is illustrated on data assimilation problems involving the Lorenz-96 and the shallow water models.

Effect of clathrate hydrate formation and decomposition on NMR parameters in THF-D2O solution.

PubMed

Rousina-Webb, Alexander; Leek, Donald M; Ripmeester, John

2012-06-28

The NMR spin-lattice relaxation time (T(1)), spin-spin relaxation time (T(2)) and the diffusion coefficient D were measured for (1)H in a 1:17 mol % solution of tetrahydrofuran (THF) in D(2)O. The aim of the work was to clarify some earlier points raised regarding the utility of these measurements to convey structural information on hydrate formation and reformation. A number of irregularities in T(1) and T(2) measurements during hydrate processes reported earlier are explained in terms of the presence of interfaces and possible temperature gradients. We observe that T(1) and T(2) in solution are exactly the same before and after hydrate formation, thus confirming that the solution is isotropic. This is inconsistent with the presence of memory effects, at least those that may affect the dynamics to which T(1) and T(2) are sensitive. The measurement of the diffusion coefficient for a number of hours in the subcooled solution before nucleation proved invariant with time, again suggesting that the solution remains isotropic without affecting the guest dynamics and diffusion.

On operational flood forecasting system involving 1D/2D coupled hydraulic model and data assimilation

NASA Astrophysics Data System (ADS)

Barthélémy, S.; Ricci, S.; Morel, T.; Goutal, N.; Le Pape, E.; Zaoui, F.

2018-07-01

In the context of hydrodynamic modeling, the use of 2D models is adapted in areas where the flow is not mono-dimensional (confluence zones, flood plains). Nonetheless the lack of field data and the computational cost constraints limit the extensive use of 2D models for operational flood forecasting. Multi-dimensional coupling offers a solution with 1D models where the flow is mono-dimensional and with local 2D models where needed. This solution allows for the representation of complex processes in 2D models, while the simulated hydraulic state is significantly better than that of the full 1D model. In this study, coupling is implemented between three 1D sub-models and a local 2D model for a confluence on the Adour river (France). A Schwarz algorithm is implemented to guarantee the continuity of the variables at the 1D/2D interfaces while in situ observations are assimilated in the 1D sub-models to improve results and forecasts in operational mode as carried out by the French flood forecasting services. An implementation of the coupling and data assimilation (DA) solution with domain decomposition and task/data parallelism is proposed so that it is compatible with operational constraints. The coupling with the 2D model improves the simulated hydraulic state compared to a global 1D model, and DA improves results in 1D and 2D areas.

Antimicrobial 3D Porous Scaffolds Prepared by Additive Manufacturing and Breath Figures.

PubMed

Vargas-Alfredo, Nelson; Dorronsoro, Ane; Cortajarena, Aitziber L; Rodríguez-Hernández, Juan

2017-10-25

We describe herein a novel strategy for the fabrication of efficient 3D printed antibacterial scaffolds. For this purpose, both the surface topography as well as the chemical composition of 3D scaffolds fabricated by additive manufacturing were modified. The scaffolds were fabricated by fused deposition modeling (FDM) using high-impact polystyrene (HIPS) filaments. The surface of the objects was then topographically modified providing materials with porous surfaces by means of the Breath Figures approach. The strategy involves the immersion of the scaffold in a polymer solution during a precise period of time. This approach permitted the modification of the pore size varying the immersion time as well as the solution concentration. Moreover, by using polymer blend solutions of polystyrene and polystyrene-b-poly(acrylic acid) (PS 23 -b-PAA 18 ) and a quaternized polystyrene-b-poly(dimethylaminoethyl methacrylate) (PS 42 -b-PDMAEMAQ 17 ), the scaffolds were simultaneously chemically modified. The surfaces were characterized by scanning electron microscopy and infrared spectroscopy. Finally, the biological response toward bacteria was explored. Porous surfaces prepared using quaternized PDMAEMA as well as those prepared using PAA confer antimicrobial activity to the films, i.e., were able to kill on contact Staphylococcus aureus employed as model bacteria.

Analytical Description of the H/D Exchange Kinetic of Macromolecule.

PubMed

Kostyukevich, Yury; Kononikhin, Alexey; Popov, Igor; Nikolaev, Eugene

2018-04-17

We present the accurate analytical solution obtained for the system of rate equations describing the isotope exchange process for molecules containing an arbitrary number of equivalent labile atoms. The exact solution was obtained using Mathematica 7.0 software, and this solution has the form of the time-dependent Gaussian distribution. For the case when forward exchange considerably overlaps the back exchange, it is possible to estimate the activation energy of the reaction by obtaining a temperature dependence of the reaction degree. Using a previously developed approach for performing H/D exchange directly in the ESI source, we have estimated the activation energies for ions with different functional groups and they were found to be in a range 0.04-0.3 eV. Since the value of the activation energy depends on the type of functional group, the developed approach can have potential analytical applications for determining types of functional groups in complex mixtures, such as petroleum, humic substances, bio-oil, and so on.

Effect of Unsaturated Flow on Delayed Response of Unconfined Aquifiers to Pumping

NASA Astrophysics Data System (ADS)

Tartakovsky, G.; Neuman, S. P.

2005-12-01

A new analytical solution is presented for the delayed response process characterizing flow to a partially penetrating well in an unconfined aquifer. The new solution generalizes that of Neuman [1972, 1974] by accounting for unsaturated flow above the water table. Axially symmetric three-dimensional flow in the unsaturated zone is described by a linearized version of Richards' equation in which hydraulic conductivity and water content vary exponentially with incremental capillary pressure head relative to its air entry value (defining the interface between the saturated and unsaturated zones). Unsaturated soil properties are characterized by an exponent κ having the dimension of inverse length and a dimensionless exponent κD = κb where b is initial saturated thickness. Our treatment of the unsaturated zone is similar to that of Kroszynski and Dagan [1975] who however have ignored internal (artesian) aquifer storage. It has been suggested by Boulton [1954, 1963, 1970] and Neuman [1972, 1974], and is confirmed by our solution, that internal storage is required to reproduce the early increase in drawdown characterizing delayed response to pumping in typical aquifers. According to our new solution such aquifers are characterized by relatively large κ_ D values, typically 10 or larger; in the limit as κD tends to infinity (the soil unsaturated water retention capacity becomes insignificant and/or aquifer thickness become large), unsaturated flow becomes unimportant and our solution reduces to that of Neuman. In typical cases corresponding to κD larger than or equal to 10, unsaturated flow is found to have little impact on early and late dimensionless time behaviors of drawdown measured wholly or in part at some distance below the water table; unsaturated flow causes drawdown to increase slightly at intermediate dimensionless time values that represent transition from an early artesian dominated to a late water-table dominated flow regime. The increase in drawdown during this transition period is caused by delayed drainage from the unsaturated zone, whose relatively small effect is superimposed on the more pronounced phenomenon of delay in water table decline relative to artesian head drops below it. Delayed drainage from the unsaturated zone becomes less and less important as κD increases; as it approaches infinity, this effect dies out completely and drawdown is controlled entirely by delayed decline in the water table. The unsaturated zone has major impact on drawdown at intermediate time, and significant impact at early and late times, in the atypical case of small κD values (1 or less), becoming the dominant factor as κD approaches zero (the soil water retention capacity becomes very large and/or saturated thickness becomes insignificant).

General solutions of the supersymmetric ℂP{sup 2} sigma model and its generalisation to ℂP{sup N−1}

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

Delisle, L., E-mail: laurent.delisle@imj-prg.fr; Hussin, V., E-mail: hussin@dms.umontreal.ca; Centre de Recherches Mathématiques, Université de Montréal, C.P. 6128, Succ. Centre-ville, Montréal, Québec H3C 3J7

A new approach for the construction of finite action solutions of the supersymmetric ℂP{sup N−1} sigma model is presented. We show that this approach produces more non-holomorphic solutions than those obtained in previous approaches. We study the ℂP{sup 2} model in detail and present its solutions in an explicit form. We also show how to generalise this construction to N > 3.

Morphometric approach to thermodynamic quantities of solvation of complex molecules: Extension to multicomponent solvent

NASA Astrophysics Data System (ADS)

Kodama, Ryota; Roth, Roland; Harano, Yuichi; Kinoshita, Masahiro

2011-07-01

The morphometric approach (MA) is a powerful tool for calculating a solvation free energy (SFE) and related quantities of solvation thermodynamics of complex molecules. Here, we extend it to a solvent consisting of m components. In the integral equation theories, the SFE is expressed as the sum of m terms each of which comprises solute-component j correlation functions (j = 1, …, m). The MA is applied to each term in a formally separate manner: The term is expressed as a linear combination of the four geometric measures, excluded volume, solvent-accessible surface area, and integrated mean and Gaussian curvatures of the accessible surface, which are calculated for component j. The total number of the geometric measures or the coefficients in the linear combinations is 4m. The coefficients are determined in simple geometries, i.e., for spherical solutes with various diameters in the same multicomponent solvent. The SFE of the spherical solutes are calculated using the radial-symmetric integral equation theory. The extended version of the MA is illustrated for a protein modeled as a set of fused hard spheres immersed in a binary mixture of hard spheres. Several mixtures of different molecular-diameter ratios and compositions and 30 structures of the protein with a variety of radii of gyration are considered for the illustration purpose. The SFE calculated by the MA is compared with that by the direct application of the three-dimensional integral equation theory (3D-IET) to the protein. The deviations of the MA values from the 3D-IET values are less than 1.5%. The computation time required is over four orders of magnitude shorter than that in the 3D-IET. The MA thus developed is expected to be best suited to analyses concerning the effects of cosolvents such as urea on the structural stability of a protein.

Divergent series and memory of the initial condition in the long-time solution of some anomalous diffusion problems.

PubMed

Yuste, S Bravo; Borrego, R; Abad, E

2010-02-01

We consider various anomalous d -dimensional diffusion problems in the presence of an absorbing boundary with radial symmetry. The motion of particles is described by a fractional diffusion equation. Their mean-square displacement is given by r(2) proportional, variant t(gamma)(00 , the emergence of such series in the long-time domain is a specific feature of subdiffusion problems. We present a method to regularize such series, and, in some cases, validate the procedure by using alternative techniques (Laplace transform method and numerical simulations). In the normal diffusion case, we find that the signature of the initial condition on the approach to the steady state rapidly fades away and the solution approaches a single (the main) decay mode in the long-time regime. In remarkable contrast, long-time memory of the initial condition is present in the subdiffusive case as the spatial part Psi1(r) describing the long-time decay of the solution to the steady state is determined by a weighted superposition of all spatial modes characteristic of the normal diffusion problem, the weight being dependent on the initial condition. Interestingly, Psi1(r) turns out to be independent of the anomalous diffusion exponent gamma .

Quality by design (QbD) based development and validation of an HPLC method for amiodarone hydrochloride and its impurities in the drug substance.

PubMed

Karmarkar, S; Yang, X; Garber, R; Szajkovics, A; Koberda, M

2014-11-01

The USP monograph describes an HPLC method for seven impurities in the amiodarone drug substance using a L1 column, 4.6mm×150mm, 5μm packing (PF listed ODS2 GL-Science, Inertsil column) at 30°C with detection at 240nm. The standard contains 0.01mg/mL of amiodarone, and USP specified impurities D and E with a resolution requirement of NLT 3.5 between peaks D and E. Impurities in a 5mg/mL sample are quantitated against the standard. Impurity A peak elutes just before peak D. We observed two problems with the method; the column lot-to-lot variability resulted in unresolved A, D, and E peaks, and peak D in the sample preparation eluted much later than that in the standard solution. Therefore, optimization experiments were conducted on the USP method following the QbD approach with Fusion AE™ software (S-Matrix Corporation). The resulting optimized conditions were within the allowable changes per USP 〈621〉. Lot-to-lot variability was negligible with the Atlantis T3 (Waters Corporation) L1 column. Peak D retention time remained constant from standard to sample. The optimized method was validated in terms of accuracy, precision, linearity, range, LOQ/LOD, specificity, robustness, equivalency to the USP method, and solution stability. The QbD based development helped in generating a design space and operating space with knowledge of all method performance characteristics and limitations and successful method robustness within the operating space. Copyright © 2014 Elsevier B.V. All rights reserved.

On relativistic generalization of Perelman's W-entropy and thermodynamic description of gravitational fields and cosmology

NASA Astrophysics Data System (ADS)

Ruchin, Vyacheslav; Vacaru, Olivia; Vacaru, Sergiu I.

2017-03-01

Using double 2+2 and 3+1 nonholonomic fibrations on Lorentz manifolds, we extend the concept of W-entropy for gravitational fields in general relativity (GR). Such F- and W-functionals were introduced in the Ricci flow theory of three dimensional (3-d) Riemannian metrics by Perelman (the entropy formula for the Ricci flow and its geometric applications. arXiv:math.DG/0211159). Non-relativistic 3-d Ricci flows are characterized by associated statistical thermodynamical values determined by W-entropy. Generalizations for geometric flows of 4-d pseudo-Riemannian metrics are considered for models with local thermodynamical equilibrium and separation of dissipative and non-dissipative processes in relativistic hydrodynamics. The approach is elaborated in the framework of classical field theories (relativistic continuum and hydrodynamic models) without an underlying kinetic description, which will be elaborated in other work. The 3+1 splitting allows us to provide a general relativistic definition of gravitational entropy in the Lyapunov-Perelman sense. It increases monotonically as structure forms in the Universe. We can formulate a thermodynamic description of exact solutions in GR depending, in general, on all spacetime coordinates. A corresponding 2+2 splitting with nonholonomic deformation of linear connection and frame structures is necessary for generating in very general form various classes of exact solutions of the Einstein and general relativistic geometric flow equations. Finally, we speculate on physical macrostates and microstate interpretations of the W-entropy in GR, geometric flow theories and possible connections to string theory (a second unsolved problem also contained in Perelman's work) in Polyakov's approach.

Quasineutral plasma expansion into infinite vacuum as a model for parallel ELM transport

NASA Astrophysics Data System (ADS)

Moulton, D.; Ghendrih, Ph; Fundamenski, W.; Manfredi, G.; Tskhakaya, D.

2013-08-01

An analytic solution for the expansion of a plasma into vacuum is assessed for its relevance to the parallel transport of edge localized mode (ELM) filaments along field lines. This solution solves the 1D1V Vlasov-Poisson equations for the adiabatic (instantaneous source), collisionless expansion of a Gaussian plasma bunch into an infinite space in the quasineutral limit. The quasineutral assumption is found to hold as long as λD0/σ0 ≲ 0.01 (where λD0 is the initial Debye length at peak density and σ0 is the parallel length of the Gaussian filament), a condition that is physically realistic. The inclusion of a boundary at x = L and consequent formation of a target sheath is found to have a negligible effect when L/σ0 ≳ 5, a condition that is physically plausible. Under the same condition, the target flux densities predicted by the analytic solution are well approximated by the ‘free-streaming’ equations used in previous experimental studies, strengthening the notion that these simple equations are physically reasonable. Importantly, the analytic solution predicts a zero heat flux density so that a fluid approach to the problem can be used equally well, at least when the source is instantaneous. It is found that, even for JET-like pedestal parameters, collisions can affect the expansion dynamics via electron temperature isotropization, although this is probably a secondary effect. Finally, the effect of a finite duration, τsrc, for the plasma source is investigated. As is found for an instantaneous source, when L/σ0 ≳ 5 the presence of a target sheath has a negligible effect, at least up to the explored range of τsrc = L/cs (where cs is the sound speed at the initial temperature).

Selection of Polynomial Chaos Bases via Bayesian Model Uncertainty Methods with Applications to Sparse Approximation of PDEs with Stochastic Inputs

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

Karagiannis, Georgios; Lin, Guang

2014-02-15

Generalized polynomial chaos (gPC) expansions allow the representation of the solution of a stochastic system as a series of polynomial terms. The number of gPC terms increases dramatically with the dimension of the random input variables. When the number of the gPC terms is larger than that of the available samples, a scenario that often occurs if the evaluations of the system are expensive, the evaluation of the gPC expansion can be inaccurate due to over-fitting. We propose a fully Bayesian approach that allows for global recovery of the stochastic solution, both in spacial and random domains, by coupling Bayesianmore » model uncertainty and regularization regression methods. It allows the evaluation of the PC coefficients on a grid of spacial points via (1) Bayesian model average or (2) medial probability model, and their construction as functions on the spacial domain via spline interpolation. The former accounts the model uncertainty and provides Bayes-optimal predictions; while the latter, additionally, provides a sparse representation of the solution by evaluating the expansion on a subset of dominating gPC bases when represented as a gPC expansion. Moreover, the method quantifies the importance of the gPC bases through inclusion probabilities. We design an MCMC sampler that evaluates all the unknown quantities without the need of ad-hoc techniques. The proposed method is suitable for, but not restricted to, problems whose stochastic solution is sparse at the stochastic level with respect to the gPC bases while the deterministic solver involved is expensive. We demonstrate the good performance of the proposed method and make comparisons with others on 1D, 14D and 40D in random space elliptic stochastic partial differential equations.« less

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

Sitler, Steven J.; Raja, Krishnan S.; Charit, Indrajit

Solid solutions of HfB 2-ZrB 2 mixtures were prepared by high-energy ball milling of diboride and additive powders followed by spark plasma sintering (SPS). A mixture of stoichiometric 1:1 HfB 2-ZrB 2 borides was the base composition to which Hf, Zr, Ta, LaB 6 or Gd 2O 3 was added. Hf, Zr and Ta were added in order to bring the boron-to-metal ratio down to 1.86, rendering the boride as MeB 1.86. In the case of LaB 6 and Gd 2O 3, 1.8 mol% was added. Electroanalytical behavior of hydrogen evolution reactions was evaluated in 1 M H 2SO 4more » and 1 M NaOH solutions. The LaB 6 additive material showed Tafel slopes of 125 and 90 mV/decade in acidic and alkaline solutions respectively. The Hf and Zr rich samples showed Tafel slopes of about 120 mV/decade in both electrolytes. The over potentials of hydrogen evolution reactions (at 10 mA/cm 2) in the alkaline solution were about 100 mV lower than those in acidic solution. The metal-rich diborides and addition of LaB 6 showed better hydrogen evolution reaction (HER) activities than the base 1:1 HfB 2-ZrB 2 stoichiometric diboride solid solution. Furthermore, the higher activity of metal-rich borides could be attributed to the increased electron population at the d-orbitals of the metal shown by band structure modeling calculations using the Density Functional Theory approach.« less

Blind deconvolution of 2-D and 3-D fluorescent micrographs

NASA Astrophysics Data System (ADS)

Krishnamurthi, Vijaykumar; Liu, Yi-Hwa; Holmes, Timothy J.; Roysam, Badrinath; Turner, James N.

1992-06-01

This paper presents recent results of our reconstructions of 3-D data from Drosophila chromosomes as well as our simulations with a refined version of the algorithm used in the former. It is well known that the calibration of the point spread function (PSF) of a fluorescence microscope is a tedious process and involves esoteric techniques in most cases. This problem is further compounded in the case of confocal microscopy where the measured intensities are usually low. A number of techniques have been developed to solve this problem, all of which are methods in blind deconvolution. These are so called because the measured PSF is not required in the deconvolution of degraded images from any optical system. Our own efforts in this area involved the maximum likelihood (ML) method, the numerical solution to which is obtained by the expectation maximization (EM) algorithm. Based on the reasonable early results obtained during our simulations with 2-D phantoms, we carried out experiments with real 3-D data. We found that the blind deconvolution method using the ML approach gave reasonable reconstructions. Next we tried to perform the reconstructions using some 2-D data, but we found that the results were not encouraging. We surmised that the poor reconstructions were primarily due to the large values of dark current in the input data. This, coupled with the fact that we are likely to have similar data with considerable dark current from a confocal microscope prompted us to look into ways of constraining the solution of the PSF. We observed that in the 2-D case, the reconstructed PSF has a tendency to retain values larger than those of the theoretical PSF in regions away from the center (outside of those we considered to be its region of support). This observation motivated us to apply an upper bound constraint on the PSF in these regions. Furthermore, we constrain the solution of the PSF to be a bandlimited function, as in the case in the true situation. We have derived two separate approaches for implementing the constraint. One approach involves the mathematical rigors of Lagrange multipliers. This approach is discussed in another paper. The second approach involves an adaptation of the Gershberg Saxton algorithm, which ensures bandlimitedness and non-negativity of the PSF. Although the latter approach is mathematically less rigorous than the former, we currently favor it because it has a simpler implementation on a computer and has smaller memory requirements. The next section describes briefly the theory and derivation of these constraint equations using Lagrange multipliers.

A three-dimensional finite-volume Eulerian-Lagrangian Localized Adjoint Method (ELLAM) for solute-transport modeling

USGS Publications Warehouse

Heberton, C.I.; Russell, T.F.; Konikow, Leonard F.; Hornberger, G.Z.

2000-01-01

This report documents the U.S. Geological Survey Eulerian-Lagrangian Localized Adjoint Method (ELLAM) algorithm that solves an integral form of the solute-transport equation, incorporating an implicit-in-time difference approximation for the dispersive and sink terms. Like the algorithm in the original version of the U.S. Geological Survey MOC3D transport model, ELLAM uses a method of characteristics approach to solve the transport equation on the basis of the velocity field. The ELLAM algorithm, however, is based on an integral formulation of conservation of mass and uses appropriate numerical techniques to obtain global conservation of mass. The implicit procedure eliminates several stability criteria required for an explicit formulation. Consequently, ELLAM allows large transport time increments to be used. ELLAM can produce qualitatively good results using a small number of transport time steps. A description of the ELLAM numerical method, the data-input requirements and output options, and the results of simulator testing and evaluation are presented. The ELLAM algorithm was evaluated for the same set of problems used to test and evaluate Version 1 and Version 2 of MOC3D. These test results indicate that ELLAM offers a viable alternative to the explicit and implicit solvers in MOC3D. Its use is desirable when mass balance is imperative or a fast, qualitative model result is needed. Although accurate solutions can be generated using ELLAM, its efficiency relative to the two previously documented solution algorithms is problem dependent.

Finite-element solution to multidimensional multisource electromagnetic problems in the frequency domain using non-conforming meshes

NASA Astrophysics Data System (ADS)

Soloveichik, Yury G.; Persova, Marina G.; Domnikov, Petr A.; Koshkina, Yulia I.; Vagin, Denis V.

2018-03-01

We propose an approach to solving multisource induction logging problems in multidimensional media. According to the type of induction logging tools, the measurements are performed in the frequency range of 10 kHz to 14 MHz, transmitter-receiver offsets vary in the range of 0.5-8 m or more, and the trajectory length is up to 1 km. For calculating the total field, the primary-secondary field approach is used. The secondary field is calculated with the use of the finite-element method (FEM), irregular non-conforming meshes with local refinements and a direct solver. The approach to constructing basis functions with the continuous tangential components (from Hcurl(Ω)) on the non-conforming meshes from the standard shape vector functions is developed. On the basis of this method, the algorithm of generating global matrices and a vector of the finite-element equation system is proposed. We also propose the method of grouping the logging tool positions, which makes it possible to significantly increase the computational effectiveness. This is achieved due to the compromise between the possibility of using the 1-D background medium, which is very similar to the investigated multidimensional medium for a small group, and the decrease in the number of the finite-element matrix factorizations with the increasing number of tool positions in one group. For calculating the primary field, we propose the method based on the use of FEM. This method is highly effective when the 1-D field is required to be calculated at a great number of points. The use of this method significantly increases the effectiveness of the primary-secondary field approach. The proposed approach makes it possible to perform modelling both in the 2.5-D case (i.e. without taking into account a borehole and/or invasion zone effect) and the 3-D case (i.e. for models with a borehole and invasion zone). The accuracy of numerical results obtained with the use of the proposed approach is compared with the one obtained by other codes for 1-D and 3-D anisotropic models. The results of this comparison lend support to the validity of our code. We also present the numerical results proving greater effectiveness of the finite-element approach proposed for calculating the 1-D field in comparison with the known codes implementing the semi-analytical methods for the case in which the field is calculated at a large number of points. Additionally, we present the numerical results which confirm the accuracy advantages of the automatic choice of a background medium for calculating the 1-D field as well as the results of 2.5-D modelling for a geoelectrical model with anisotropic layers, a fault and long tool-movement trajectory with the varying dip angle.

PhD Crisis Discourse: A Critical Approach to the Framing of the Problem and Some Australian "Solutions"

ERIC Educational Resources Information Center

Cuthbert, Denise; Molla, Tebeje

2015-01-01

A feature of HE reform discourse is the tendency to construct the rationale for reform in terms of averting calamity and risk. We refer to this risk talk as "crisis discourse." This study examines the formulation of PhD crisis discourse internationally and in Australia. We find that a key feature of PhD crisis discourse is that…

Systematic Approach to Electrostatically Induced 2D Crystallization of Nanoparticles at Liquid Interfaces

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

Fukuto, M.; Kewalramani, S.; Wang, S.

2011-02-07

We report an experimental demonstration of a strategy for inducing two-dimensional (2D) crystallization of charged nanoparticles on oppositely charged fluid interfaces. This strategy aims to maximize the interfacial adsorption of nanoparticles, and hence their lateral packing density, by utilizing a combination of weakly charged particles and a high surface charge density on the planar interface. In order to test this approach, we investigated the assembly of cowpea mosaic virus (CPMV) on positively charged lipid monolayers at the aqueous solution surface, by means of in situ X-ray scattering measurements at the liquid-vapor interface. The assembly was studied as a function ofmore » the solution pH, which was used to vary the charge on CPMV, and of the mole fraction of the cationic lipid in the binary lipid monolayer, which set the interface charge density. The 2D crystallization of CPMV occurred in a narrow pH range just above the particle's isoelectric point, where the particle charge was weakly negative, and only when the cationic-lipid fraction in the monolayer exceeded a threshold. The observed 2D crystals exhibited nearly the same packing density as the densest lattice plane within the known 3D crystals of CPMV. The above electrostatic approach of maximizing interfacial adsorption may provide an efficient route to the crystallization of nanoparticles at aqueous interfaces.« less

Reactor Dosimetry Applications Using RAPTOR-M3G:. a New Parallel 3-D Radiation Transport Code

NASA Astrophysics Data System (ADS)

Longoni, Gianluca; Anderson, Stanwood L.

2009-08-01

The numerical solution of the Linearized Boltzmann Equation (LBE) via the Discrete Ordinates method (SN) requires extensive computational resources for large 3-D neutron and gamma transport applications due to the concurrent discretization of the angular, spatial, and energy domains. This paper will discuss the development RAPTOR-M3G (RApid Parallel Transport Of Radiation - Multiple 3D Geometries), a new 3-D parallel radiation transport code, and its application to the calculation of ex-vessel neutron dosimetry responses in the cavity of a commercial 2-loop Pressurized Water Reactor (PWR). RAPTOR-M3G is based domain decomposition algorithms, where the spatial and angular domains are allocated and processed on multi-processor computer architectures. As compared to traditional single-processor applications, this approach reduces the computational load as well as the memory requirement per processor, yielding an efficient solution methodology for large 3-D problems. Measured neutron dosimetry responses in the reactor cavity air gap will be compared to the RAPTOR-M3G predictions. This paper is organized as follows: Section 1 discusses the RAPTOR-M3G methodology; Section 2 describes the 2-loop PWR model and the numerical results obtained. Section 3 addresses the parallel performance of the code, and Section 4 concludes this paper with final remarks and future work.

Electric Field Tuning Molecular Packing and Electrical Properties of Solution-Shearing Coated Organic Semiconducting Thin Films

DOE PAGES

Molina-Lopez, Francisco; Yan, Hongping; Gu, Xiaodan; ...

2017-01-17

Recent improvements in solution-coated organic semiconductors (OSCs) evidence their high potential for cost-efficient organic electronics and sensors. Molecular packing structure determines the charge transport property of molecular solids. However, it remains challenging to control the molecular packing structure for a given OSC. Here, the application of alternating electric fields is reported to fine-tune the crystal packing of OSC solution-shearing coated at ambient conditions. First, a theoretical model based on dielectrophoresis is developed to guide the selection of the optimal conditions (frequency and amplitude) of the electric field applied through the solution-shearing blade during coating of OSC thin films. Next, electricmore » field-induced polymorphism is demonstrated for OSCs with both herringbone and 2D brick-wall packing motifs in 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene and 6,13-bis(triisopropylsilylethynyl) pentacene, respectively. Favorable molecular packing can be accessible in some cases, resulting in higher charge carrier mobilities. In conclusion, this work provides a new approach to tune the properties of solution-coated OSCs in functional devices for high-performance printed electronics.« less

Lagrangian solution of supersonic real gas flows

NASA Technical Reports Server (NTRS)

Loh, Ching-Yuen; Liou, Meng-Sing

1993-01-01

The present extention of a Lagrangian approach of the Riemann solution procedure, which was originally proposed for perfect gases, to real gases, is nontrivial and requires the development of an exact real-gas Riemann solver for the Lagrangian form of the conservation laws. Calculations including complex wave interactions of various types were conducted to test the accuracy and robustness of the approach. Attention is given to the case of 2D oblique waves' capture, where a slip line is clearly in evidence; the real gas effect is demonstrated in the case of a generic engine nozzle.

Generating subtour elimination constraints for the TSP from pure integer solutions.

PubMed

Pferschy, Ulrich; Staněk, Rostislav

2017-01-01

The traveling salesman problem ( TSP ) is one of the most prominent combinatorial optimization problems. Given a complete graph [Formula: see text] and non-negative distances d for every edge, the TSP asks for a shortest tour through all vertices with respect to the distances d. The method of choice for solving the TSP to optimality is a branch and cut approach . Usually the integrality constraints are relaxed first and all separation processes to identify violated inequalities are done on fractional solutions . In our approach we try to exploit the impressive performance of current ILP-solvers and work only with integer solutions without ever interfering with fractional solutions. We stick to a very simple ILP-model and relax the subtour elimination constraints only. The resulting problem is solved to integer optimality, violated constraints (which are trivial to find) are added and the process is repeated until a feasible solution is found. In order to speed up the algorithm we pursue several attempts to find as many relevant subtours as possible. These attempts are based on the clustering of vertices with additional insights gained from empirical observations and random graph theory. Computational results are performed on test instances taken from the TSPLIB95 and on random Euclidean graphs .

Feasibility of the UV/AA process as a pretreatment approach for bioremediation of dye-laden wastewater.

PubMed

Yang, Minghui; Wu, Bingdang; Li, Qiuhao; Xiong, Xiaofeng; Zhang, Haoran; Tian, Yu; Xie, Jiawen; Huang, Ping; Tan, Suo; Wang, Guodong; Zhang, Li; Zhang, Shujuan

2018-03-01

Biodegradability and toxicity are two important indexes in considering the feasibility of a chemical process for environmental remediation. The acetylacetone (AA) mediated photochemical process has been proven as an efficient approach for dye decolorization. Both AA and its photochemical degradation products had a high bioavailability. However, the biocompatibility and ecotoxicology of the UV/AA treated solutions are unclear yet. In the present work, we evaluated the biocompatibility and toxicity of the UV/AA treated solutions at both biochemical and organismal levels. The biodegradability of the treated solution was evaluated with the ratio of 5-d biological oxygen demand (BOD 5 ) to chemical oxygen demand (COD) and a 28-d activated sludge assay (Zahn-Wellens tests). The UV/AA process significantly improved the biodegradability of the tested dye solutions. Toxicity was assessed with responses of microorganisms (microbes in activated sludge and Daphnia magna) and plants (bok choy, rice seed, and Arabidopsis thaliana) to the treated solutions, which showed that the toxicity of the UV/AA treated solutions was lower or comparable to that of the UV/H 2 O 2 counterparts. The results are helpful for us to determine whether the UV/AA process is applicable to certain wastewaters and how the UV/AA process could be effectively combined into a sequential chemical-biological water treatment. Copyright © 2017 Elsevier Ltd. All rights reserved.

4D superfield reduction of 5D orbifold SUGRA and heterotic M-theory

NASA Astrophysics Data System (ADS)

Paccetti Correia, Filipe; Schmidt, Michael G.; Tavartkiladze, Zurab

2006-09-01

We present a detailed study of the reduction to 4D of 5D supergravity compactified on the S/Z orbifold. For this purpose we develop and employ a recently proposed N=1 conformal superfield description of the 5D supergravity couplings to Abelian vector and hypermultiplets. In particular, we obtain a unique relation of the "radion" to chiral superfields as in global 5D SUSY and we can embed the universal hypermultiplet into this formalism. In our approach, it is transparent how the superconformal structure of the effective 4D actions is inherited from the one of the original 5D supergravity. We consider both ungauged and gauged 5D supergravities. This includes compactifications in unwarped geometries, generalizations of the supersymmetric Randall-Sundrum (RS) model as well as 5D heterotic M-theory. In the unwarped case, after obtaining the effective Kähler potentials and superpotentials, we demonstrate that the tree-level 4D potentials have flat and/or tachyonic directions. One-loop corrections to the Kähler potential and gaugino condensation are presented as suitable tools for moduli stabilization to be discussed in subsequent work. Turning to the RS-like models, we obtain a master formula for the Kähler potential for an arbitrary number of vector and hyper moduli, which we evaluate exactly for special cases. Finally, we formulate the superfield description of 5D heterotic M-theory and obtain its effective 4D description for the universal ( h=1) case, in the presence of an arbitrary number of bulk 5-branes. We present, as a check of our expressions, time-dependent solutions of 4D heterotic M-theory, which uplift to 5D solutions generalizing the ones recently found in [W. Chen, Z.-W. Chong, G.W. Gibbons, H. Lü, C.N. Pope, Hořava-Witten stability: Eppur si muove, Nucl. Phys. B 732 (2006) 118, hep-th/0502077].

Interactive multiobjective optimization for anatomy-based three-dimensional HDR brachytherapy

NASA Astrophysics Data System (ADS)

Ruotsalainen, Henri; Miettinen, Kaisa; Palmgren, Jan-Erik; Lahtinen, Tapani

2010-08-01

In this paper, we present an anatomy-based three-dimensional dose optimization approach for HDR brachytherapy using interactive multiobjective optimization (IMOO). In brachytherapy, the goals are to irradiate a tumor without causing damage to healthy tissue. These goals are often conflicting, i.e. when one target is optimized the other will suffer, and the solution is a compromise between them. IMOO is capable of handling multiple and strongly conflicting objectives in a convenient way. With the IMOO approach, a treatment planner's knowledge is used to direct the optimization process. Thus, the weaknesses of widely used optimization techniques (e.g. defining weights, computational burden and trial-and-error planning) can be avoided, planning times can be shortened and the number of solutions to be calculated is small. Further, plan quality can be improved by finding advantageous trade-offs between the solutions. In addition, our approach offers an easy way to navigate among the obtained Pareto optimal solutions (i.e. different treatment plans). When considering a simulation model of clinical 3D HDR brachytherapy, the number of variables is significantly smaller compared to IMRT, for example. Thus, when solving the model, the CPU time is relatively short. This makes it possible to exploit IMOO to solve a 3D HDR brachytherapy optimization problem. To demonstrate the advantages of IMOO, two clinical examples of optimizing a gynecologic cervix cancer treatment plan are presented.

A Unique β-1,2-Mannosyltransferase of Thermotoga maritima That Uses Di-myo-Inositol Phosphate as the Mannosyl Acceptor▿

PubMed Central

Rodrigues, Marta V.; Borges, Nuno; Almeida, Carla P.; Lamosa, Pedro; Santos, Helena

2009-01-01

In addition to di-myo-inositol-1,3′-phosphate (DIP), a compatible solute widespread in hyperthermophiles, the organic solute pool of Thermotoga maritima comprises 2-(O-β-d-mannosyl)-di-myo-inositol-1,3′-phosphate (MDIP) and 2-(O-β-d-mannosyl-1,2-O-β-d-mannosyl)-di-myo-inositol-1,3′-phosphate (MMDIP), two newly identified β-1,2-mannosides. In cells grown under heat stress, MDIP was the major solute, accounting for 43% of the total pool; MMDIP and DIP accumulated to similar levels, each corresponding to 11.5% of the total pool. The synthesis of MDIP involved the transfer of the mannosyl group from GDP-mannose to DIP in a single-step reaction catalyzed by MDIP synthase. This enzyme used MDIP as an acceptor of a second mannose residue, yielding the di-mannosylated compound. Minor amounts of the tri-mannosylated form were also detected. With a genomic approach, putative genes for MDIP synthase were identified in the genome of T. maritima, and the assignment was confirmed by functional expression in Escherichia coli. Genes with significant sequence identity were found only in the genomes of Thermotoga spp., Aquifex aeolicus, and Archaeoglobus profundus. MDIP synthase of T. maritima had maximal activity at 95°C and apparent Km values of 16 mM and 0.7 mM for DIP and GDP-mannose, respectively. The stereochemistry of MDIP was characterized by isotopic labeling and nuclear magnetic resonance (NMR): DIP selectively labeled with carbon 13 at position C1 of the l-inositol moiety was synthesized and used as a substrate for MDIP synthase. This β-1,2-mannosyltransferase is unrelated to known glycosyltransferases, and within the domain Bacteria, it is restricted to members of the two deepest lineages, i.e., the Thermotogales and the Aquificales. To our knowledge, this is the first β-1,2-mannosyltransferase characterized thus far. PMID:19648237

Time Dependent Solution for the He I Line Ratio Electron Temperature and Density Diagnostic in TEXTOR and DIII-D

NASA Astrophysics Data System (ADS)

Munoz Burgos, J. M.; Schmitz, O.; Unterberg, E. A.; Loch, S. D.; Balance, C. P.

2010-11-01

We developed a time dependent solution for the He I line ratio diagnostic. Stationary solution is applied for L-mode at TEXTOR. The radial range is typically limited to a region near the separatrix due to metastable effects, and the atomic data used. We overcome this problem by applying a time dependent solution and thus avoid unphysical results. We use a new R-Matrix with Pseudostates and Convergence Cross-Coupling electron impact excitation and ionization atomic data set into the Collisional Radiative Model (CRM). We include contributions from higher Rydberg states into the CRM by means of the projection matrix. By applying this solution (to the region near the wall) and the stationary solution (near the separatrix), we triple the radial range of the current diagnostic. We explore the possibility of extending this approach to H-mode plasmas in DIII-D by estimating line emission profiles from electron temperature and density Thomson scattering data.

Advanced treatment planning using direct 4D optimisation for pencil-beam scanned particle therapy

NASA Astrophysics Data System (ADS)

Bernatowicz, Kinga; Zhang, Ye; Perrin, Rosalind; Weber, Damien C.; Lomax, Antony J.

2017-08-01

We report on development of a new four-dimensional (4D) optimisation approach for scanned proton beams, which incorporates both irregular motion patterns and the delivery dynamics of the treatment machine into the plan optimiser. Furthermore, we assess the effectiveness of this technique to reduce dose to critical structures in proximity to moving targets, while maintaining effective target dose homogeneity and coverage. The proposed approach has been tested using both a simulated phantom and a clinical liver cancer case, and allows for realistic 4D calculations and optimisation using irregular breathing patterns extracted from e.g. 4DCT-MRI (4D computed tomography-magnetic resonance imaging). 4D dose distributions resulting from our 4D optimisation can achieve almost the same quality as static plans, independent of the studied geometry/anatomy or selected motion (regular and irregular). Additionally, current implementation of the 4D optimisation approach requires less than 3 min to find the solution for a single field planned on 4DCT of a liver cancer patient. Although 4D optimisation allows for realistic calculations using irregular breathing patterns, it is very sensitive to variations from the planned motion. Based on a sensitivity analysis, target dose homogeneity comparable to static plans (D5-D95  <5%) has been found only for differences in amplitude of up to 1 mm, for changes in respiratory phase  <200 ms and for changes in the breathing period of  <20 ms in comparison to the motions used during optimisation. As such, methods to robustly deliver 4D optimised plans employing 4D intensity-modulated delivery are discussed.

Deep water tsunami simulation at global scale using an elastoacoustic approach

NASA Astrophysics Data System (ADS)

Salazar Monroy, E. F.; Ramirez-Guzman, L.; Bielak, J.; Sanchez-Sesma, F. J.

2017-12-01

In this work, we present the results for the first stage of a tsunami global simulation project using an elastoacoustic approach. The solid-fluid interaction, which is only valid on a global scale and far distances from the coast, is modelled using a finite element scheme for a 2D geometry. Comparing analytic and numerical solutions, we observe a good fit for a homogeneous domain - with an extension of 20 km - using 15 points per wavelength. Subsequently, we performed 2D realizations taking a section from a global 3D model and projecting the Tohoku-Oki source obtained by the USGS. The 3D Global model uses the ETOPO1 and the Preliminary Reference Earth Model (Dziewonski and Anderson, 1981). We analysed 3 cross sections, defined using DART buoys as a reference for each section (i.e., initial and final profile point). Surface water elevation obtained with this coupling strategy is constrained at low frequencies (0.2 Hz). We expect that this coupling strategy could approximate the model to high frequencies and realistic scenarios considering other geometries (i.e., 3D) and a complete domain (i.e., surface and deep).

1D kinetic simulations of a short glow discharge in helium

NASA Astrophysics Data System (ADS)

Yuan, Chengxun; Bogdanov, E. A.; Eliseev, S. I.; Kudryavtsev, A. A.

2017-07-01

This paper presents a 1D model of a direct current glow discharge based on the solution of the kinetic Boltzmann equation in the two-term approximation. The model takes into account electron-electron coulomb collisions, the corresponding collision integral is written in both detailed and simplified forms. The Boltzmann equation for electrons is coupled with continuity equations for ions and metastable atoms and the Poisson equation for electric potential. Simulations are carried out self-consistently for the whole length of discharge in helium (from cathode to anode) for cases p = 1 Torr, L = 3.6 cm and p = 20 Torr, L = 1.8 mm, so that pL = 3.6 cm.Torr in both cases. It is shown that simulations based on the kinetic approach give lower values of electron temperature in plasma than fluid simulations. Peaks in spatial differential flux corresponding to the electrons originating from superelastic collisions and Penning ionization were observed in simulations. Different approaches of taking coulomb collisions into account give significantly different values of electron density and electron temperature in plasma. Analysis showed that using a simplified approach gives a non-zero contribution to the electron energy balance, which is comparable to energy losses on elastic and inelastic collisions and leads to significant errors and thus is not recommended.

Tailored on demand anti-coagulant dosing: an in vitro and in vivo evaluation of 3D printed purpose-designed oral dosage forms.

PubMed

Arafat, Basel; Qinna, Nidal; Cieszynska, Milena; Forbes, Robert T; Alhnan, Mohamed A

2018-04-16

Coumarin therapy has been associated with high levels of inter- and intra-individual variation in the required dose to reach a therapeutic anticoagulation outcome. Therefore, a dynamic system that is able to achieve accurate delivery of a warfarin dose is of significant importance. Here we assess, the ability of 3D printing to fabricate and deliver tailored individualised precision dosing using an in-vitro model. Sodium warfarin loaded filaments were compounded using hot melt extrusion (HME) and further fabricated via fused deposition modelling (FDM) 3D printing to produce capsular-ovoid-shaped dosage forms loaded at 200 and 400 µg dose. The solid dosage forms and comparator warfarin aqueous solutions were administered by oral gavage to Sprague-Dawley rats. In vitro, warfarin release was faster at pH 1.2 in comparison to pH 2. A novel UV imaging approach indicated that the erosion of the methacrylate matrix was at a rate of 16.4 and 15.2 µm/min for horizontal and vertical planes respectively. In vivo, 3D printed forms were as proportionately effective as their comparative solution form in doubling plasma exposure following a doubling of warfarin dose (184% versus 192% respectively). The 3D printed ovoids showed a lower C max of warfarin (1.51 and 3.33 mg/mL versus 2.5 and 6.44 mg/mL) and a longer T max (6 and 3.7 versus 4 and 1.5 h) in comparison to liquid formulation. This work demonstrates for the first time in vivo, the potential of FDM 3D printing to produce a tailored specific dosage form and to accurately titrate coumarin dose response to an individual patient. Copyright © 2018. Published by Elsevier B.V.

Fast global image smoothing based on weighted least squares.

PubMed

Min, Dongbo; Choi, Sunghwan; Lu, Jiangbo; Ham, Bumsub; Sohn, Kwanghoon; Do, Minh N

2014-12-01

This paper presents an efficient technique for performing a spatially inhomogeneous edge-preserving image smoothing, called fast global smoother. Focusing on sparse Laplacian matrices consisting of a data term and a prior term (typically defined using four or eight neighbors for 2D image), our approach efficiently solves such global objective functions. In particular, we approximate the solution of the memory-and computation-intensive large linear system, defined over a d-dimensional spatial domain, by solving a sequence of 1D subsystems. Our separable implementation enables applying a linear-time tridiagonal matrix algorithm to solve d three-point Laplacian matrices iteratively. Our approach combines the best of two paradigms, i.e., efficient edge-preserving filters and optimization-based smoothing. Our method has a comparable runtime to the fast edge-preserving filters, but its global optimization formulation overcomes many limitations of the local filtering approaches. Our method also achieves high-quality results as the state-of-the-art optimization-based techniques, but runs ∼10-30 times faster. Besides, considering the flexibility in defining an objective function, we further propose generalized fast algorithms that perform Lγ norm smoothing (0 < γ < 2) and support an aggregated (robust) data term for handling imprecise data constraints. We demonstrate the effectiveness and efficiency of our techniques in a range of image processing and computer graphics applications.

Advanced in Visualization of 3D Time-Dependent CFD Solutions

NASA Technical Reports Server (NTRS)

Lane, David A.; Lasinski, T. A. (Technical Monitor)

1995-01-01

Numerical simulations of complex 3D time-dependent (unsteady) flows are becoming increasingly feasible because of the progress in computing systems. Unfortunately, many existing flow visualization systems were developed for time-independent (steady) solutions and do not adequately depict solutions from unsteady flow simulations. Furthermore, most systems only handle one time step of the solutions individually and do not consider the time-dependent nature of the solutions. For example, instantaneous streamlines are computed by tracking the particles using one time step of the solution. However, for streaklines and timelines, particles need to be tracked through all time steps. Streaklines can reveal quite different information about the flow than those revealed by instantaneous streamlines. Comparisons of instantaneous streamlines with dynamic streaklines are shown. For a complex 3D flow simulation, it is common to generate a grid system with several millions of grid points and to have tens of thousands of time steps. The disk requirement for storing the flow data can easily be tens of gigabytes. Visualizing solutions of this magnitude is a challenging problem with today's computer hardware technology. Even interactive visualization of one time step of the flow data can be a problem for some existing flow visualization systems because of the size of the grid. Current approaches for visualizing complex 3D time-dependent CFD solutions are described. The flow visualization system developed at NASA Ames Research Center to compute time-dependent particle traces from unsteady CFD solutions is described. The system computes particle traces (streaklines) by integrating through the time steps. This system has been used by several NASA scientists to visualize their CFD time-dependent solutions. The flow visualization capabilities of this system are described, and visualization results are shown.

Adsorptive separation and photocatalytic degradation of methylene blue dye on titanate nanotube powders prepared by hydrothermal process using metal Ti particles as a precursor.

PubMed

Hu, Keshui; Xiao, Xin; Cao, Xiufang; Hao, Rong; Zuo, Xiaoxi; Zhang, Xiaojing; Nan, Junmin

2011-08-30

Titanate nanotube powders (TNTPs) with the twofold removal ability, i.e. adsorptive separation and photocatalytic degradation, are synthesized under hydrothermal conditions using metal Ti particles as a precursor in the concentrated alkaline solution, and their morphology, structure, adsorptive and photocatalytic properties are investigated. Under hydrothermal conditions, the titanate nanotubes (TNTs) with pore diameter of 3-4nm are produced on the surface of metal Ti particles, and stacked together to form three-dimensional (3D) network with porous structure. The TNTPs synthesized in the autoclave at 130°C for 24h exhibits a maximum adsorption capability of about 197mg g(-1) in the neutral methylene blue (MB) solution (40mg L(-1)) within 90min, the adsorption process can be described by pseudo second-order kinetics model. Especially, in comparison with the adsorptive and the photocatalytic processes are performed in turn, about 50min can be saved through synchronously utilizing the double removal ability of TNTPs when the removal ratio of MB approaches 95% in MB solution (40mg L(-1)) at a solid-liquid (S/L) ratio of 1:8 under ultraviolet (UV) light irradiation. These 3D TNTPs with the twofold removal properties and easier separation ability for recycling use show promising prospect for the treatment of dye pollutants from wastewaters in future industrial application. Copyright © 2011 Elsevier B.V. All rights reserved.

SECONDARY DEUTERIUM ISOTOPE EFFECTS IN SOME SN1 AND E$sub 2$ REACTIONS

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

Asperger, S.; Illakovac, N.; Pavlovic, D.

1962-01-01

The reaction rate of 0.025 M solution of PhCH/sub 2/CD/sub 2/Br(I) with NaOEt (0.019 M) in anh. EtOH was measured at 59.8 deg C by extinction at 248 m mu . A k/sub H//k/sub D/ value of 1.17 was found. k/sub H//k/sub D/ = 1 was measured potentiometrically for the reaction of 0.05 M solutions of PhCH/sub 2/CD/ sub a/SMe/sub 2/Br(II) and NaOH in H/sub 2/O at 79.55 deg C. With II, about 75% D exchanged during reaction in 2 to 5 M solutions k/sub H//k/sub D/ = 1.25 was determined potentiometrically for the hydrolysis of MeCD/sub 2/C(CD/sub 3/)/sub 2/more » SMe/sub 2 /I (0.05 M solution) at 59.75 deg C. The smaller isotope effects in reactions of sulfonium salts vs halides are explained by larger electron transfer in the transition state of the latter reactions. k/sub H//k/sub D/> 1 in the E/ sub 2/ reaction of I is ascribed to partial rehybridization of C-D bonds in the rate-determining step. (auth)« less

Influence of the ZnO nanoarchitecture on the electrochemical performances of binder-free anodes for Li storage

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

Dall'Asta, V.; Tealdi, C.; Resmini, A.

Zinc oxide nanoarchitectures may be employed as binder-free, high specific capacity anodes for lithium batteries. By means of simple and low-impact wet chemistry approaches, we synthesized 1D (nanorods), 2D (single- and multi-layered nanosheets), and 3D (nanobrushes) ZnO arrays. These nanoarchitectures were compared as far as concerns their electrochemical properties and the structural modifications upon lithiation/delithiation. The best results were offered by 2D nanosheets, which showed reversible capacity of the order of 400 mAhg{sup −1} after 100 cycles at 1 Ag{sup −1}. This was due to: i) small nanoparticles, with average diameter of about 10 nm, which maximize the array specificmore » surface area and favor the formation of the LiZn alloy; ii) the presence of a mesoporous texture, which allows larger space for accommodating the volume changes upon lithiation/delithiation. However, also these 2D structures showed large irreversible capacity losses. Our work highlights the need for more efficient buffering solutions in ZnO binder-free nanostructured anodes. - Graphical abstract: ZnO nanosheets as anode materials for lithium batteries.« less

Freeform inkjet printing of cellular structures with bifurcations.

PubMed

Christensen, Kyle; Xu, Changxue; Chai, Wenxuan; Zhang, Zhengyi; Fu, Jianzhong; Huang, Yong

2015-05-01

Organ printing offers a great potential for the freeform layer-by-layer fabrication of three-dimensional (3D) living organs using cellular spheroids or bioinks as building blocks. Vascularization is often identified as a main technological barrier for building 3D organs. As such, the fabrication of 3D biological vascular trees is of great importance for the overall feasibility of the envisioned organ printing approach. In this study, vascular-like cellular structures are fabricated using a liquid support-based inkjet printing approach, which utilizes a calcium chloride solution as both a cross-linking agent and support material. This solution enables the freeform printing of spanning and overhang features by providing a buoyant force. A heuristic approach is implemented to compensate for the axially-varying deformation of horizontal tubular structures to achieve a uniform diameter along their axial directions. Vascular-like structures with both horizontal and vertical bifurcations have been successfully printed from sodium alginate only as well as mouse fibroblast-based alginate bioinks. The post-printing fibroblast cell viability of printed cellular tubes was found to be above 90% even after a 24 h incubation, considering the control effect. © 2014 Wiley Periodicals, Inc.

Non-Abelian black string solutions of N = (2,0) , d = 6 supergravity

NASA Astrophysics Data System (ADS)

Cano, Pablo A.; Ortín, Tomás; Santoli, Camilla

2016-12-01

We show that, when compactified on a circle, N = (2, 0), d = 6 supergravity coupled to 1 tensor multiplet and n V vector multiplets is dual to N = (2 , 0) , d = 6 supergravity coupled to just n T = n V + 1 tensor multiplets and no vector multiplets. Both theories reduce to the same models of N = 2 , d = 5 supergravity coupled to n V 5 = n V + 2 vector fields. We derive Buscher rules that relate solutions of these theories (and of the theory that one obtains by dualizing the 3-form field strength) admitting an isometry. Since the relations between the fields of N = 2 , d = 5 supergravity and those of the 6-dimensional theories are the same with or without gaugings, we construct supersymmetric non-Abelian solutions of the 6-dimensional gauged theories by uplifting the recently found 5-dimensional supersymmetric non-Abelian black-hole solutions. The solutions describe the usual superpositions of strings and waves supplemented by a BPST instanton in the transverse directions, similar to the gauge dyonic string of Duff, Lü and Pope. One of the solutions obtained interpolates smoothly between two AdS3× S3 geometries with different radii.

The Role of the Pressure in the Partial Regularity Theory for Weak Solutions of the Navier-Stokes Equations

NASA Astrophysics Data System (ADS)

Chamorro, Diego; Lemarié-Rieusset, Pierre-Gilles; Mayoufi, Kawther

2018-04-01

We study the role of the pressure in the partial regularity theory for weak solutions of the Navier-Stokes equations. By introducing the notion of dissipative solutions, due to D uchon and R obert (Nonlinearity 13:249-255, 2000), we will provide a generalization of the Caffarelli, Kohn and Nirenberg theory. Our approach sheels new light on the role of the pressure in this theory in connection to Serrin's local regularity criterion.

On the Design of the Peer-Assisted UGC VoD System

NASA Astrophysics Data System (ADS)

Wan, Yi; Asaka, Takuya; Takahashi, Tatsuro

User Generated Content (UGC) VoD services such as YouTube are becoming more and more popular, and their maintenance costs are growing as well. Many P2P solutions have been proposed to reduce server load in such systems, but almost all of them focus on the single-video approach, which only has limited effect on the systems serving short videos such as UGC. The purpose of this paper is to investigate the potential of an alternative approach, the multi-video approach, and we use a very simple method called collaborative caching to show that methods using the multi-video approach are generally more suitable for current UGC VoD systems. We also study the influence of the major design factors through simulations and provide guidelines for efficiently building systems with this method.

A reversible-jump Markov chain Monte Carlo algorithm for 1D inversion of magnetotelluric data

NASA Astrophysics Data System (ADS)

Mandolesi, Eric; Ogaya, Xenia; Campanyà, Joan; Piana Agostinetti, Nicola

2018-04-01

This paper presents a new computer code developed to solve the 1D magnetotelluric (MT) inverse problem using a Bayesian trans-dimensional Markov chain Monte Carlo algorithm. MT data are sensitive to the depth-distribution of rock electric conductivity (or its reciprocal, resistivity). The solution provided is a probability distribution - the so-called posterior probability distribution (PPD) for the conductivity at depth, together with the PPD of the interface depths. The PPD is sampled via a reversible-jump Markov Chain Monte Carlo (rjMcMC) algorithm, using a modified Metropolis-Hastings (MH) rule to accept or discard candidate models along the chains. As the optimal parameterization for the inversion process is generally unknown a trans-dimensional approach is used to allow the dataset itself to indicate the most probable number of parameters needed to sample the PPD. The algorithm is tested against two simulated datasets and a set of MT data acquired in the Clare Basin (County Clare, Ireland). For the simulated datasets the correct number of conductive layers at depth and the associated electrical conductivity values is retrieved, together with reasonable estimates of the uncertainties on the investigated parameters. Results from the inversion of field measurements are compared with results obtained using a deterministic method and with well-log data from a nearby borehole. The PPD is in good agreement with the well-log data, showing as a main structure a high conductive layer associated with the Clare Shale formation. In this study, we demonstrate that our new code go beyond algorithms developend using a linear inversion scheme, as it can be used: (1) to by-pass the subjective choices in the 1D parameterizations, i.e. the number of horizontal layers in the 1D parameterization, and (2) to estimate realistic uncertainties on the retrieved parameters. The algorithm is implemented using a simple MPI approach, where independent chains run on isolated CPU, to take full advantage of parallel computer architectures. In case of a large number of data, a master/slave appoach can be used, where the master CPU samples the parameter space and the slave CPUs compute forward solutions.

Three Dimensional Time Dependent Stochastic Method for Cosmic-ray Modulation

NASA Astrophysics Data System (ADS)

Pei, C.; Bieber, J. W.; Burger, R. A.; Clem, J. M.

2009-12-01

A proper understanding of the different behavior of intensities of galactic cosmic rays in different solar cycle phases requires solving the modulation equation with time dependence. We present a detailed description of our newly developed stochastic approach for cosmic ray modulation which we believe is the first attempt to solve the time dependent Parker equation in 3D evolving from our 3D steady state stochastic approach, which has been benchmarked extensively by using the finite difference method. Our 3D stochastic method is different from other stochastic approaches in literature (Ball et al 2005, Miyake et al 2005, and Florinski 2008) in several ways. For example, we employ spherical coordinates which makes the code much more efficient by reducing coordinate transformations. What's more, our stochastic differential equations are different from others because our map from Parker's original equation to the Fokker-Planck equation extends the method used by Jokipii and Levy 1977 while others don't although all 3D stochastic methods are essentially based on Ito formula. The advantage of the stochastic approach is that it also gives the probability information of travel times and path lengths of cosmic rays besides the intensities. We show that excellent agreement exists between solutions obtained by our steady state stochastic method and by the traditional finite difference method. We also show time dependent solutions for an idealized heliosphere which has a Parker magnetic field, a planar current sheet, and a simple initial condition.

Rigorous assessment of patterning solution of metal layer in 7 nm technology node

NASA Astrophysics Data System (ADS)

Gao, Weimin; Ciofi, Ivan; Saad, Yves; Matagne, Philippe; Bachmann, Michael; Gillijns, Werner; Lucas, Kevin; Demmerle, Wolfgang; Schmoeller, Thomas

2016-01-01

In a 7 nm node (N7), the logic design requires a critical poly pitch of 42 to 45 nm and a metal 1 (M1) pitch of 28 to 32 nm. Such high-pattern density pushes the 193 immersion lithography solution toward its limit and also brings extremely complex patterning scenarios. The N7 M1 layer may require a self-aligned quadruple patterning (SAQP) with a triple litho-etch (LE3) block process. Therefore, the whole patterning process flow requires multiple exposure+etch+deposition processes and each step introduces a particular impact on the pattern profiles and the topography. In this study, we have successfully integrated a simulation tool that enables emulation of the whole patterning flow with realistic process-dependent three-dimensional (3-D) profile and topology. We use this tool to study the patterning process variations of the N7 M1 layer including the overlay control, the critical dimension uniformity budget, and the lithographic process window (PW). The resulting 3-D pattern structure can be used to optimize the process flow, verify design rules, extract parasitics, and most importantly, simulate the electric field, and identify hot spots for dielectric reliability. As an example application, the maximum electric field at M1 tip-to-tip, which is one of the most critical patterning locations, has been simulated and extracted. The approach helps to investigate the impact of process variations on dielectric reliability. We have also assessed the alternative M1 patterning flow with a single exposure block using extreme ultraviolet lithography (EUVL) and analyzed its advantages compared to the LE3 block approach.

An efficient transport solver for tokamak plasmas

DOE PAGES

Park, Jin Myung; Murakami, Masanori; St. John, H. E.; ...

2017-01-03

A simple approach to efficiently solve a coupled set of 1-D diffusion-type transport equations with a stiff transport model for tokamak plasmas is presented based on the 4th order accurate Interpolated Differential Operator scheme along with a nonlinear iteration method derived from a root-finding algorithm. Here, numerical tests using the Trapped Gyro-Landau-Fluid model show that the presented high order method provides an accurate transport solution using a small number of grid points with robust nonlinear convergence.

Approach to solution of coupled heat transfer problem on the surface of hypersonic vehicle of arbitrary shape

NASA Astrophysics Data System (ADS)

Bocharov, A. N.; Bityurin, V. A.; Golovin, N. N.; Evstigneev, N. M.; Petrovskiy, V. P.; Ryabkov, O. I.; Teplyakov, I. O.; Shustov, A. A.; Solomonov, Yu S.; Fortov, V. E.

2016-11-01

In this paper, an approach to solve conjugate heat- and mass-transfer problems is considered to be applied to hypersonic vehicle surface of arbitrary shape. The approach under developing should satisfy the following demands. (i) The surface of the body of interest may have arbitrary geometrical shape. (ii) The shape of the body can change during calculation. (iii) The flight characteristics may vary in a wide range, specifically flight altitude, free-stream Mach number, angle-of-attack, etc. (iv) The approach should be realized with using the high-performance-computing (HPC) technologies. The approach is based on coupled solution of 3D unsteady hypersonic flow equations and 3D unsteady heat conductance problem for the thick wall. Iterative process is applied to account for ablation of wall material and, consequently, mass injection from the surface and changes in the surface shape. While iterations, unstructured computational grids both in the flow region and within the wall interior are adapted to the current geometry and flow conditions. The flow computations are done on HPC platform and are most time-consuming part of the whole problem, while heat conductance problem can be solved on many kinds of computers.

A deformable particle-in-cell method for advective transport in geodynamic modeling

NASA Astrophysics Data System (ADS)

Samuel, Henri

2018-06-01

This paper presents an improvement of the particle-in-cell method commonly used in geodynamic modeling for solving pure advection of sharply varying fields. Standard particle-in-cell approaches use particle kernels to transfer the information carried by the Lagrangian particles to/from the Eulerian grid. These kernels are generally one-dimensional and non-evolutive, which leads to the development of under- and over-sampling of the spatial domain by the particles. This reduces the accuracy of the solution, and may require the use of a prohibitive amount of particles in order to maintain the solution accuracy to an acceptable level. The new proposed approach relies on the use of deformable kernels that account for the strain history in the vicinity of particles. It results in a significant improvement of the spatial sampling by the particles, leading to a much higher accuracy of the numerical solution, for a reasonable computational extra cost. Various 2D tests were conducted to compare the performances of the deformable particle-in-cell method with the particle-in-cell approach. These consistently show that at comparable accuracy, the deformable particle-in-cell method was found to be four to six times more efficient than standard particle-in-cell approaches. The method could be adapted to 3D space and generalized to cases including motionless transport.

Smooth Horizonless Geometries Deep Inside the Black-Hole Regime.

PubMed

Bena, Iosif; Giusto, Stefano; Martinec, Emil J; Russo, Rodolfo; Shigemori, Masaki; Turton, David; Warner, Nicholas P

2016-11-11

We construct the first family of horizonless supergravity solutions that have the same mass, charges, and angular momenta as general supersymmetric rotating D1-D5-P black holes in five dimensions. This family includes solutions with arbitrarily small angular momenta, deep within the regime of quantum numbers and couplings for which a large classical black hole exists. These geometries are well approximated by the black-hole solution, and in particular exhibit the same near-horizon throat. Deep in this throat, the black-hole singularity is resolved into a smooth cap. We also identify the holographically dual states in the N=(4,4) D1-D5 orbifold conformal field theory (CFT). Our solutions are among the states counted by the CFT elliptic genus, and provide examples of smooth microstate geometries within the ensemble of supersymmetric black-hole microstates.

A point-centered arbitrary Lagrangian Eulerian hydrodynamic approach for tetrahedral meshes

DOE PAGES

Morgan, Nathaniel R.; Waltz, Jacob I.; Burton, Donald E.; ...

2015-02-24

We present a three dimensional (3D) arbitrary Lagrangian Eulerian (ALE) hydrodynamic scheme suitable for modeling complex compressible flows on tetrahedral meshes. The new approach stores the conserved variables (mass, momentum, and total energy) at the nodes of the mesh and solves the conservation equations on a control volume surrounding the point. This type of an approach is termed a point-centered hydrodynamic (PCH) method. The conservation equations are discretized using an edge-based finite element (FE) approach with linear basis functions. All fluxes in the new approach are calculated at the center of each tetrahedron. A multidirectional Riemann-like problem is solved atmore » the center of the tetrahedron. The advective fluxes are calculated by solving a 1D Riemann problem on each face of the nodal control volume. A 2-stage Runge–Kutta method is used to evolve the solution forward in time, where the advective fluxes are part of the temporal integration. The mesh velocity is smoothed by solving a Laplacian equation. The details of the new ALE hydrodynamic scheme are discussed. Results from a range of numerical test problems are presented.« less

Octanol reduces end-plate channel lifetime

PubMed Central

Gage, Peter W.; McBurney, Robert N.; Van Helden, Dirk

1978-01-01

1. Post-synaptic effects of n-octanol at concentrations of 0·1-1 mM were examined in toad sartorius muscles by use of extracellular and voltage-clamp techniques. 2. Octanol depressed the amplitude and duration of miniature end-plate currents and hence depressed neuromuscular transmission. 3. The decay of miniature end-plate currents remained exponential in octanol solutions even when the time constant of decay (τD) was decreased by 80-90%. 4. The lifetime of end-plate channels, obtained by analysis of acetylcholine noise, was also decreased by octanol. The average lifetime measured from noise spectra agreed reasonably well with the time constant of decay of miniature end-plate currents, both in control solution and in octanol solutions. 5. Octanol caused a reduction in the conductance of end-plate channels. Single channel conductance was on average about 25 pS in control solution and 20 pS in octanol. 6. In most cells the normal voltage sensitivity of the decay of miniature end-plate currents was retained in octanol solutions. The lifetime of end-plate channels measured from acetylcholine noise also remained voltage-sensitive in octanol solutions. In some experiments in which channel lifetime was exceptionally reduced the voltage sensitivity was less than normal. 7. In octanol solutions, τD was still very sensitive to temperature changes in most cells although in some the temperature sensitivity of τD was clearly reduced. Changes in τD with temperature could generally be fitted by the Arrhenius equation suggesting that a single step reaction controlled the decay of currents both in control and in octanol solutions. In some cells in which τD became less than 0·3 ms, the relationship between τD and temperature became inconsistent with the Arrhenius equation. 8. As the decay of end-plate currents in octanol solutions remains exponential, and the voltage and temperature sensitivity can be unchanged even when τD is significantly reduced, it seems likely that octanol decreases τD by increasing the rate of the reaction which normally controls the lifetime of end-plate channels. PMID:203674

Preferential binding effects on protein structure and dynamics revealed by coarse-grained Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Pandey, R. B.; Jacobs, D. J.; Farmer, B. L.

2017-05-01

The effect of preferential binding of solute molecules within an aqueous solution on the structure and dynamics of the histone H3.1 protein is examined by a coarse-grained Monte Carlo simulation. The knowledge-based residue-residue and hydropathy-index-based residue-solvent interactions are used as input to analyze a number of local and global physical quantities as a function of the residue-solvent interaction strength (f). Results from simulations that treat the aqueous solution as a homogeneous effective solvent medium are compared to when positional fluctuations of the solute molecules are explicitly considered. While the radius of gyration (Rg) of the protein exhibits a non-monotonic dependence on solvent interaction over a wide range of f within an effective medium, an abrupt collapse in Rg occurs in a narrow range of f when solute molecules rapidly bind to a preferential set of sites on the protein. The structure factor S(q) of the protein with wave vector (q) becomes oscillatory in the collapsed state, which reflects segmental correlations caused by spatial fluctuations in solute-protein binding. Spatial fluctuations in solute binding also modify the effective dimension (D) of the protein in fibrous (D ˜ 1.3), random-coil (D ˜ 1.75), and globular (D ˜ 3) conformational ensembles as the interaction strength increases, which differ from an effective medium with respect to the magnitude of D and the length scale.

Numerical model of water flow and solute accumulation in vertisols using HYDRUS 2D/3D code

NASA Astrophysics Data System (ADS)

Weiss, Tomáš; Dahan, Ofer; Turkeltub, Tuvia

2015-04-01

Keywords: dessication-crack-induced-salinization, preferential flow, conceptual model, numerical model, vadose zone, vertisols, soil water retention function, HYDRUS 2D/3D Vertisols cover a hydrologically very significant area of semi-arid regions often through which water infiltrates to groundwater aquifers. Understanding of water flow and solute accumulation is thus very relevant to agricultural activity and water resources management. Previous works suggest a conceptual model of dessication-crack-induced-salinization where salinization of sediment in the deep section of the vadose zone (up to 4 m) is induced by subsurface evaporation due to convective air flow in the dessication cracks. It suggests that the salinization is induced by the hydraulic gradient between the dry sediment in the vicinity of cracks (low potential) and the relatively wet sediment further from the main cracks (high potential). This paper presents a modified previously suggested conceptual model and a numerical model. The model uses a simple uniform flow approach but unconventionally prescribes the boundary conditions and the hydraulic parameters of soil. The numerical model is bound to one location close to a dairy farm waste lagoon, but the application of the suggested conceptual model could be possibly extended to all semi-arid regions with vertisols. Simulations were conducted using several modeling approaches with an ultimate goal of fitting the simulation results to the controlling variables measured in the field: temporal variation in water content across thick layer of unsaturated clay sediment (>10 m), sediment salinity and salinity the water draining down the vadose zone to the water table. The development of the model was engineered in several steps; all computed as forward solutions by try-and-error approach. The model suggests very deep instant infiltration of fresh water up to 12 m, which is also supported by the field data. The paper suggests prescribing a special atmospheric boundary to the wall of the crack (so that the solute can accumulate due to evaporation on the crack block wall, and infiltrating fresh water can push the solute further down) - in order to do so, HYDRUS 2D/3D code had to be modified by its developers. Unconventionally, the main fitting parameters were: parameter a and n in the soil water retention curve and saturated hydraulic conductivity. The amount of infiltrated water (within a reasonable range), the infiltration function in the crack and the actual evaporation from the crack were also used as secondary fitting parameters. The model supports the previous findings that significant amount (~90%) of water from rain events must infiltrate through the crack. It was also noted that infiltration from the crack has to be increasing with depth and that the highest infiltration rate should be somewhere between 1-3m. This paper suggests a new way how to model vertisols in semi-arid regions. It also supports the previous findings about vertisols: especially, the utmost importance of soil cracks as preferential pathways for water and contaminants and soil cracks as deep evaporators.

Quasi-heterogeneous efficient 3-D discrete ordinates CANDU calculations using Attila

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

Preeti, T.; Rulko, R.

2012-07-01

In this paper, 3-D quasi-heterogeneous large scale parallel Attila calculations of a generic CANDU test problem consisting of 42 complete fuel channels and a perpendicular to fuel reactivity device are presented. The solution method is that of discrete ordinates SN and the computational model is quasi-heterogeneous, i.e. fuel bundle is partially homogenized into five homogeneous rings consistently with the DRAGON code model used by the industry for the incremental cross-section generation. In calculations, the HELIOS-generated 45 macroscopic cross-sections library was used. This approach to CANDU calculations has the following advantages: 1) it allows detailed bundle (and eventually channel) power calculationsmore » for each fuel ring in a bundle, 2) it allows the exact reactivity device representation for its precise reactivity worth calculation, and 3) it eliminates the need for incremental cross-sections. Our results are compared to the reference Monte Carlo MCNP solution. In addition, the Attila SN method performance in CANDU calculations characterized by significant up scattering is discussed. (authors)« less

Evaluation of the cytotoxic effects of ophthalmic solutions containing benzalkonium chloride on corneal epithelium using an organotypic 3-D model

PubMed Central

Khoh-Reiter, Su; Jessen, Bart A

2009-01-01

Background Benzalkonium chloride (BAC) is a common preservative used in ophthalmic solutions. The aim of this study was to compare the cytotoxic effects of BAC-containing ophthalmic solutions with a BAC-free ophthalmic solution using an organotypic 3-dimensional (3-D) corneal epithelial model and to determine the effects of latanoprost ophthalmic solution and its BAC-containing vehicle on corneal thickness in a monkey model. Methods The cytotoxicity of commercially available BAC-containing ophthalmic formulations of latanoprost (0.02% BAC) and olopatadine (0.01% BAC) was compared to that of BAC-free travoprost and saline in a corneal organotypic 3-D model using incubation times of 10 and 25 minutes. To compare the extent of differentiation of 3-D corneal cultures to monolayer transformed human corneal epithelial (HCE-T) cell cultures, expression levels (mRNA and protein) of the corneal markers epidermal growth factor receptor, transglutaminase 1 and involucrin were quantified. Finally, latanoprost ophthalmic solution or its vehicle was administered at suprapharmacologic doses (two 30 μL drops twice daily in 1 eye for 1 year) in monkey eyes, and corneal pachymetry was performed at baseline and at weeks 4, 13, 26 and 52. Results In the 3-D corneal epithelial culture assays, there were no significant differences in cytotoxicity between the BAC-containing latanoprost and olopatadine ophthalmic solutions and BAC-free travoprost ophthalmic solution at either the 10- or 25-minute time points. The 3-D cultures expressed higher levels of corneal epithelial markers than the HCE-T monolayers, indicating a greater degree of differentiation. There were no significant differences between the corneal thickness of monkey eyes treated with latanoprost ophthalmic solution or its vehicle (both containing 0.02% BAC) and untreated eyes. Conclusion The lack of cytotoxicity demonstrated in 3-D corneal cultures and in monkey studies suggests that the levels of BAC contained in ophthalmic solutions are not likely to cause significant direct toxicity to epithelium of otherwise normal corneas. PMID:19638217

Powering an in-space 3D printer using solar light energy

NASA Astrophysics Data System (ADS)

Leake, Skye; McGuire, Thomas; Parsons, Michael; Hirsch, Michael P.; Straub, Jeremy

2016-05-01

This paper describes how a solar power source can enable in-space 3D printing without requiring conversion to electric power and back. A design for an in-space 3D printer is presented, with a particular focus on the power generation system. Then, key benefits are presented and evaluated. Specifically, the approach facilitates the design of a spacecraft that can be built, launched, and operated at very low cost levels. The proposed approach also facilitates easy configuration of the amount of energy that is supplied. Finally, it facilitates easier disposal by removing the heavy metals and radioactive materials required for a nuclear-power solution.

Terrestrial Reference Frame from GPS and SLR

NASA Astrophysics Data System (ADS)

Weiss, Jan; Bertiger, Willy; Desai, Shailen; Haines, Bruce; Sibois, Aurore

2015-04-01

We present strategies for realizing the terrestrial reference frame (TRF) using tracking data from terrestrial GPS receivers alone and in tandem with the GRACE and LAGEOS satellites. We generate solutions without apriori ties to the International Terrestrial Reference Frame (ITRF). Our approach relies on processing multi-day orbit arcs to take advantage of the satellite dynamics, GPS receiver and transmitter calibrations derived from low-Earth orbiter (LEO) data, and estimation strategies tuned for realizing a stable and accurate TRF. We furthermore take advantage of the geometric diversity provided by GPS tracking from GRACE, and explore the impacts of including ground-based satellite laser range (SLR) measurements to LAGEOS-1 and -2 with local ties relating the two geodetic techniques. We process data from 2003-2014 and compute Helmert transformations relative to ITRF/IGb08. With GPS alone we achieve a 3D origin offset and rate of <7 mm and <1 mm/yr, and reduce the offset to <4 mm when GRACE is included in the global solutions. Scale bias and rate are 3.1 ppb and 0.01 ppb/yr in either solution. Including SLR tracking from 11 ground stations to the LAGEOS satellites from 2012-2014 yields a reduction in scale bias of 0.5-1.0 ppb depending on the weight assigned to the SLR measurements. However, scatter is increased due to the relatively sparse SLR tracking network. We conclude with approaches for improving the TRF realized from GPS and SLR combined at the measurement level.

Determination of muscle-specific glucose flux using radioactive stereoisomers and microdialysis

NASA Technical Reports Server (NTRS)

MacLean, D. A.; Ettinger, S. M.; Sinoway, L. I.; Lanoue, K. F.

2001-01-01

The purpose of the present study was to evaluate a novel approach for determining skeletal muscle-specific glucose flux using radioactive stereoisomers and the microdialysis technique. Microdialysis probes were inserted into the vastus lateralis muscle of human subjects and perfused (4 microl/min) with a Ringer solution containing small amounts of radioactive D- and L-glucose as the internal reference markers for determining probe recovery as well as varying concentrations of insulin (0-10 microM). The rationale behind this approach was that both stereoisomers would be equally affected by the factors that determine probe recovery, with the exception of L-glucose, which is nonmetabolizable and would not be influenced by tissue uptake. Therefore, any differences in the probe recovery ratios between the D- and L-stereoisomers represent changes in skeletal muscle glucose uptake directly at the tissue level. There were no differences in probe recovery between the D- (42.3 +/- 3.5%) and L- (41.2 +/- 3.5) stereoisomers during the control period (no insulin), which resulted in a D/L ratio of 1.04 +/- 0.03. However, during insulin perfusion (1 microM), The D/L ratio increased to 1.62 +/- 0.08 and 1.58 +/- 0.07 (P < 0.05) during the two collection (0-15 and 15-30 min) periods, respectively. This was accomplished solely by an increase (P < 0.05) in D-glucose probe recovery, as L-glucose probe recovery remained unchanged. In a second set of experiments, the perfusion of 10 microM insulin did not increase the D/L ratio (1.40 +/- 0.11) above that observed during 1.0 microM (1.41 +/- 0.07) insulin perfusion. These data suggest that this method is sufficiently sensitive to detect differences in insulin-stimulated glucose uptake; thus the use of radioactive stereoisomers in conjunction with the microdialysis technique provides a novel and useful technique for determining tissue-specific glucose flux and insulin sensitivity.

Characterization of a piezoelectric MEMS actuator surface toward motion-enabled reconfigurable RF circuits

NASA Astrophysics Data System (ADS)

Tellers, M. C.; Pulskamp, J. S.; Bedair, S. S.; Rudy, R. Q.; Kierzewski, I. M.; Polcawich, R. G.; Bergbreiter, S. E.

2018-03-01

As an alternative to highly constrained hard-wired reconfigurable RF circuits, a motion-enabled reconfigurable circuit (MERC) offers freedom from transmission line losses and homogeneous materials selection. The creation of a successful MERC requires a precise mechanical mechanism for relocating components. In this work, a piezoelectric MEMS actuator array is modeled and experimentally characterized to assess its viability as a solution to the MERC concept. Actuation and design parameters are evaluated, and the repeatability of high quality on-axis motion at greater than 1 mm s-1 is demonstrated with little positional error. Finally, an initial proof-of-concept circuit reconfiguration has been demonstrated using off-the-shelf RF filter components. Although initial feasibility tests show filter performance degradation with an additional insertion loss of 0.3 dB per contact, out-of-band rejection degradation as high as 10 dB, and ripple performance reduction from 0.25 dB to 1.5 dB, MERC is proven here as an alternative to traditional approaches used in reconfigurable RF circuit applications.

A Chemically Defined Medium for Rabbit Embryo Cryopreservation

PubMed Central

Bruyère, Pierre; Baudot, Anne; Joly, Thierry; Commin, Loris; Pillet, Elodie; Guérin, Pierre; Louis, Gérard; Josson-Schramme, Anne; Buff, Samuel

2013-01-01

This study evaluates a new synthetic substitute (CRYO3, Ref. 5617, Stem Alpha, France) for animal-based products in rabbit embryo cryopreservation solutions. This evaluation was performed using two approaches: a thermodynamic approach using differential scanning calorimetry and a biological approach using rabbit embryo slow-freezing. During the experiment, foetal calf serum (FCS) was used as a reference. Because FCS varies widely by supplier, three different FCS were selected for the thermodynamic approach. The rabbit embryo slow-freezing solutions were made from Dulbecco's phosphate buffer saline containing 1.5 M Dimethyl Sulfoxide and 18% (v.v−1) of CRYO3 or 18% (v.v−1) of FCS. These solutions were evaluated using four characteristics: the end of melting temperature, the enthalpy of crystallisation (thermodynamic approach) and the embryo survival rates after culture and embryo transfer (biological approach). In the thermodynamic approach, the solutions containing one of the three different FCS had similar mean thermodynamic characteristics but had different variabilities in the overall data with aberrant values. The solution containing CRYO3 had similar thermodynamic properties when compared to those containing FCS. Moreover, no aberrant value was measured in the solution containing CRYO3. This solution appears to be more stable than the solutions containing a FCS. In the biological approach, the in vitro embryo survival rates obtained with the solution containing CRYO3 (73.7% and 81.3%) and with the solution containing a FCS (77.6% and 71.9%) were similar (p = 0.7). Nevertheless, during the in vivo evaluation, the implantation rate (21.8%) and the live-foetuses rate (18.8%) of the CRYO3 group were significantly higher than the implantation rate (7.1%, p = 0.0002) and the live-foetuses rate (5.3%, p = 0.0002) of the FCS group. The pregnancy rate was also higher in the CRYO3 group compared to the FCS group (81.3% and 43.8%, respectively, p = 0.066). We conclude that CRYO3 can be used as a chemically defined substitute for animal-based products in rabbit embryo cryopreservation solutions. PMID:23977074

Construction of a WMR for Trajectory Tracking Control: Experimental Results

PubMed Central

Silva-Ortigoza, R.; Márquez-Sánchez, C.; Marcelino-Aranda, M.; Marciano-Melchor, M.; Silva-Ortigoza, G.; Bautista-Quintero, R.; Ramos-Silvestre, E. R.; Rivera-Díaz, J. C.; Muñoz-Carrillo, D.

2013-01-01

This paper reports a solution for trajectory tracking control of a differential drive wheeled mobile robot (WMR) based on a hierarchical approach. The general design and construction of the WMR are described. The hierarchical controller proposed has two components: a high-level control and a low-level control. The high-level control law is based on an input-output linearization scheme for the robot kinematic model, which provides the desired angular velocity profiles that the WMR has to track in order to achieve the desired position (x∗, y∗) and orientation (φ∗). Then, a low-level control law, based on a proportional integral (PI) approach, is designed to control the velocity of the WMR wheels to ensure those tracking features. Regarding the trajectories, this paper provides the solution or the following cases: (1) time-varying parametric trajectories such as straight lines and parabolas and (2) smooth curves fitted by cubic splines which are generated by the desired data points {(x1∗, y1∗),..., (xn∗, yn∗)}. A straightforward algorithm is developed for constructing the cubic splines. Finally, this paper includes an experimental validation of the proposed technique by employing a DS1104 dSPACE electronic board along with MATLAB/Simulink software. PMID:23997679

Changing the scale of hydrogeophysical aquifer heterogeneity characterization

NASA Astrophysics Data System (ADS)

Paradis, Daniel; Tremblay, Laurie; Ruggeri, Paolo; Brunet, Patrick; Fabien-Ouellet, Gabriel; Gloaguen, Erwan; Holliger, Klaus; Irving, James; Molson, John; Lefebvre, Rene

2015-04-01

Contaminant remediation and management require the quantitative predictive capabilities of groundwater flow and mass transport numerical models. Such models have to encompass source zones and receptors, and thus typically cover several square kilometers. To predict the path and fate of contaminant plumes, these models have to represent the heterogeneous distribution of hydraulic conductivity (K). However, hydrogeophysics has generally been used to image relatively restricted areas of the subsurface (small fractions of km2), so there is a need for approaches defining heterogeneity at larger scales and providing data to constrain conceptual and numerical models of aquifer systems. This communication describes a workflow defining aquifer heterogeneity that was applied over a 12 km2 sub-watershed surrounding a decommissioned landfill emitting landfill leachate. The aquifer is a shallow, 10 to 20 m thick, highly heterogeneous and anisotropic assemblage of littoral sand and silt. Field work involved the acquisition of a broad range of data: geological, hydraulic, geophysical, and geochemical. The emphasis was put on high resolution and continuous hydrogeophysical data, the use of direct-push fully-screened wells and the acquisition of targeted high-resolution hydraulic data covering the range of observed aquifer materials. The main methods were: 1) surface geophysics (ground-penetrating radar and electrical resistivity); 2) direct-push operations with a geotechnical drilling rig (cone penetration tests with soil moisture resistivity CPT/SMR; full-screen well installation); and 3) borehole operations, including high-resolution hydraulic tests and geochemical sampling. New methods were developed to acquire high vertical resolution hydraulic data in direct-push wells, including both vertical and horizontal K (Kv and Kh). Various data integration approaches were used to represent aquifer properties in 1D, 2D and 3D. Using relevant vector machines (RVM), the mechanical and geophysical CPT/SMR measurements were used to recognize hydrofacies (HF) and obtain high-resolution 1D vertical profiles of hydraulic properties. Bayesian sequential simulation of the low-resolution surface-based geoelectrical measurements as well as high-resolution direct-push measurements of the electrical and hydraulic conductivities provided realistic estimates of the spatial distribution of K on a 250-m-long 2D survey line. Following a similar approach, all 1D vertical profiles of K derived from CPT/SMR soundings were integrated with available 2D geoelectrical profiles to obtain the 3D distribution of K over the study area. Numerical models were developed to understand flow and mass transport and assess how indicators could constrain model results and their K distributions. A 2D vertical section model was first developed based on a conceptual representation of heterogeneity which showed a significant effect of layering on flow and transport. The model demonstrated that solute and age tracers provide key model constraints. Additional 2D vertical section models with synthetic representations of low and high K hydrofacies were also developed on the basis of CPT/SMR soundings. These models showed that high-resolution profiles of hydraulic head could help constrain the spatial distribution and continuity of hydrofacies. History matching approaches are still required to simulate geostatistical models of K using hydrogeophysical data, while considering their impact on flow and transport with constraints provided by tracers of solutes and groundwater age.

Dynamic-ETL: a hybrid approach for health data extraction, transformation and loading.

PubMed

Ong, Toan C; Kahn, Michael G; Kwan, Bethany M; Yamashita, Traci; Brandt, Elias; Hosokawa, Patrick; Uhrich, Chris; Schilling, Lisa M

2017-09-13

Electronic health records (EHRs) contain detailed clinical data stored in proprietary formats with non-standard codes and structures. Participating in multi-site clinical research networks requires EHR data to be restructured and transformed into a common format and standard terminologies, and optimally linked to other data sources. The expertise and scalable solutions needed to transform data to conform to network requirements are beyond the scope of many health care organizations and there is a need for practical tools that lower the barriers of data contribution to clinical research networks. We designed and implemented a health data transformation and loading approach, which we refer to as Dynamic ETL (Extraction, Transformation and Loading) (D-ETL), that automates part of the process through use of scalable, reusable and customizable code, while retaining manual aspects of the process that requires knowledge of complex coding syntax. This approach provides the flexibility required for the ETL of heterogeneous data, variations in semantic expertise, and transparency of transformation logic that are essential to implement ETL conventions across clinical research sharing networks. Processing workflows are directed by the ETL specifications guideline, developed by ETL designers with extensive knowledge of the structure and semantics of health data (i.e., "health data domain experts") and target common data model. D-ETL was implemented to perform ETL operations that load data from various sources with different database schema structures into the Observational Medical Outcome Partnership (OMOP) common data model. The results showed that ETL rule composition methods and the D-ETL engine offer a scalable solution for health data transformation via automatic query generation to harmonize source datasets. D-ETL supports a flexible and transparent process to transform and load health data into a target data model. This approach offers a solution that lowers technical barriers that prevent data partners from participating in research data networks, and therefore, promotes the advancement of comparative effectiveness research using secondary electronic health data.

Metal-Rich Transition Metal Diborides as Electrocatalysts for Hydrogen Evolution Reactions in a Wide Range of pH

DOE PAGES

Sitler, Steven J.; Raja, Krishnan S.; Charit, Indrajit

2016-09-23

Solid solutions of HfB 2-ZrB 2 mixtures were prepared by high-energy ball milling of diboride and additive powders followed by spark plasma sintering (SPS). A mixture of stoichiometric 1:1 HfB 2-ZrB 2 borides was the base composition to which Hf, Zr, Ta, LaB 6 or Gd 2O 3 was added. Hf, Zr and Ta were added in order to bring the boron-to-metal ratio down to 1.86, rendering the boride as MeB 1.86. In the case of LaB 6 and Gd 2O 3, 1.8 mol% was added. Electroanalytical behavior of hydrogen evolution reactions was evaluated in 1 M H 2SO 4more » and 1 M NaOH solutions. The LaB 6 additive material showed Tafel slopes of 125 and 90 mV/decade in acidic and alkaline solutions respectively. The Hf and Zr rich samples showed Tafel slopes of about 120 mV/decade in both electrolytes. The over potentials of hydrogen evolution reactions (at 10 mA/cm 2) in the alkaline solution were about 100 mV lower than those in acidic solution. The metal-rich diborides and addition of LaB 6 showed better hydrogen evolution reaction (HER) activities than the base 1:1 HfB 2-ZrB 2 stoichiometric diboride solid solution. Furthermore, the higher activity of metal-rich borides could be attributed to the increased electron population at the d-orbitals of the metal shown by band structure modeling calculations using the Density Functional Theory approach.« less

Controlled drug release from hydrogels for contact lenses: Drug partitioning and diffusion.

PubMed

Pimenta, A F R; Ascenso, J; Fernandes, J C S; Colaço, R; Serro, A P; Saramago, B

2016-12-30

Optimization of drug delivery from drug loaded contact lenses assumes understanding the drug transport mechanisms through hydrogels which relies on the knowledge of drug partition and diffusion coefficients. We chose, as model systems, two materials used in contact lens, a poly-hydroxyethylmethacrylate (pHEMA) based hydrogel and a silicone based hydrogel, and three drugs with different sizes and charges: chlorhexidine, levofloxacin and diclofenac. Equilibrium partition coefficients were determined at different ionic strength and pH, using water (pH 5.6) and PBS (pH 7.4). The measured partition coefficients were related with the polymer volume fraction in the hydrogel, through the introduction of an enhancement factor following the approach developed by the group of C. J. Radke (Kotsmar et al., 2012; Liu et al., 2013). This factor may be decomposed in the product of three other factors E HS , E el and E ad which account for, respectively, hard-sphere size exclusion, electrostatic interactions, and specific solute adsorption. While E HS and E el are close to 1, E ad >1 in all cases suggesting strong specific interactions between the drugs and the hydrogels. Adsorption was maximal for chlorhexidine on the silicone based hydrogel, in water, due to strong hydrogen bonding. The effective diffusion coefficients, D e , were determined from the drug release profiles. Estimations of diffusion coefficients of the non-adsorbed solutes D=D e ×E ad allowed comparison with theories for solute diffusion in the absence of specific interaction with the polymeric membrane. Copyright © 2016 Elsevier B.V. All rights reserved.

A 1D radiative transfer benchmark with polarization via doubling and adding

NASA Astrophysics Data System (ADS)

Ganapol, B. D.

2017-11-01

Highly precise numerical solutions to the radiative transfer equation with polarization present a special challenge. Here, we establish a precise numerical solution to the radiative transfer equation with combined Rayleigh and isotropic scattering in a 1D-slab medium with simple polarization. The 2-Stokes vector solution for the fully discretized radiative transfer equation in space and direction derives from the method of doubling and adding enhanced through convergence acceleration. Updates to benchmark solutions found in the literature to seven places for reflectance and transmittance as well as for angular flux follow. Finally, we conclude with the numerical solution in a partially randomly absorbing heterogeneous medium.

Tailored Assembly of 2D Heterostructures beyond Graphene

DTIC Science & Technology

2017-05-11

liquid crystal and catalyst application. Another important approach we have explored during this project is the solution phase assembly of two...graphene oxide, and its potential functionalities in liquid crystal and catalyst application. Another important approach we have explored during...exfoliation, liquid phase exfoliation, and chemical vapor deposition, and opened up new opportunities to graphene based platform for novel

Periodic Solutions of Prescribed Energy for a Class of Hamiltonian Systems.

DTIC Science & Technology

1984-09-01

near ag1+2d’ e.g. X(x) ( C, (3.6) IU(x) - U(;)I e. PIuq (;)12 + o(q) 4 K2 PLq Now for £(x) 4 C, by ($3) and (3.6), -2 V(x) - (U(x) - (1 + 2d)) - 2...H(z(t)) E constant so ’(z) - 1 implies that z(t) e D. Lastly since A 0 0, making the change of time scale t + AtI shows z is a 2irA periodic solution

Photo-induced degradation of some flavins in aqueous solution

NASA Astrophysics Data System (ADS)

Holzer, W.; Shirdel, J.; Zirak, P.; Penzkofer, A.; Hegemann, P.; Deutzmann, R.; Hochmuth, E.

2005-01-01

The blue-light induced photo-degradation of FMN, FAD, riboflavin, lumiflavin, and lumichrome in aqueous solution at pH 8 is studied by measurement of absorption coefficient spectral changes due to continuous excitation at 428 nm. The quantum yields of photo-degradation determined are ϕD(riboflavin, pH 8) ≈ 7.8 × 10 -3, ϕD(FMN, pH 5.6) ≈ 7.3 × 10 -3, ϕD(FMN, pH 8) ≈ 4.6 × 10 -3, ϕD(FAD, pH 8) ≈ 3.7 × 10 -4, ϕD(lumichrome, pH 8) ≈ 1.8 × 10 -4, and ϕD(lumiflavin, pH 8) ⩽ 1.1 × 10 -5. In a mass-spectroscopic analysis, the photo-products of FMN dissolved in water (solution pH is 5.6) were identified to be lumichrome and the lumiflavin derivatives dihydroxymethyllumiflavin, formyllumiflavin, and lumiflavin-hydroxy-acetaldehyde. An absorption and emission spectroscopic characterisation of the primary photoproducts of FMN at pH 8 is carried out.

Extended Hansen solubility approach: naphthalene in individual solvents.

PubMed

Martin, A; Wu, P L; Adjei, A; Beerbower, A; Prausnitz, J M

1981-11-01

A multiple regression method using Hansen partial solubility parameters, delta D, delta p, and delta H, was used to reproduce the solubilities of naphthalene in pure polar and nonpolar solvents and to predict its solubility in untested solvents. The method, called the extended Hansen approach, was compared with the extended Hildebrand solubility approach and the universal-functional-group-activity-coefficient (UNIFAC) method. The Hildebrand regular solution theory was also used to calculate naphthalene solubility. Naphthalene, an aromatic molecule having no side chains or functional groups, is "well-behaved', i.e., its solubility in active solvents known to interact with drug molecules is fairly regular. Because of its simplicity, naphthalene is a suitable solute with which to initiate the difficult study of solubility phenomena. The three methods tested (Hildebrand regular solution theory was introduced only for comparison of solubilities in regular solution) yielded similar results, reproducing naphthalene solubilities within approximately 30% of literature values. In some cases, however, the error was considerably greater. The UNIFAC calculation is superior in that it requires only the solute's heat of fusion, the melting point, and a knowledge of chemical structures of solute and solvent. The extended Hansen and extended Hildebrand methods need experimental solubility data on which to carry out regression analysis. The extended Hansen approach was the method of second choice because of its adaptability to solutes and solvents from various classes. Sample calculations are included to illustrate methods of predicting solubilities in untested solvents at various temperatures. The UNIFAC method was successful in this regard.

Ensemble Clustering using Semidefinite Programming with Applications

PubMed Central

Singh, Vikas; Mukherjee, Lopamudra; Peng, Jiming; Xu, Jinhui

2011-01-01

In this paper, we study the ensemble clustering problem, where the input is in the form of multiple clustering solutions. The goal of ensemble clustering algorithms is to aggregate the solutions into one solution that maximizes the agreement in the input ensemble. We obtain several new results for this problem. Specifically, we show that the notion of agreement under such circumstances can be better captured using a 2D string encoding rather than a voting strategy, which is common among existing approaches. Our optimization proceeds by first constructing a non-linear objective function which is then transformed into a 0–1 Semidefinite program (SDP) using novel convexification techniques. This model can be subsequently relaxed to a polynomial time solvable SDP. In addition to the theoretical contributions, our experimental results on standard machine learning and synthetic datasets show that this approach leads to improvements not only in terms of the proposed agreement measure but also the existing agreement measures based on voting strategies. In addition, we identify several new application scenarios for this problem. These include combining multiple image segmentations and generating tissue maps from multiple-channel Diffusion Tensor brain images to identify the underlying structure of the brain. PMID:21927539

Ensemble Clustering using Semidefinite Programming with Applications.

PubMed

Singh, Vikas; Mukherjee, Lopamudra; Peng, Jiming; Xu, Jinhui

2010-05-01

In this paper, we study the ensemble clustering problem, where the input is in the form of multiple clustering solutions. The goal of ensemble clustering algorithms is to aggregate the solutions into one solution that maximizes the agreement in the input ensemble. We obtain several new results for this problem. Specifically, we show that the notion of agreement under such circumstances can be better captured using a 2D string encoding rather than a voting strategy, which is common among existing approaches. Our optimization proceeds by first constructing a non-linear objective function which is then transformed into a 0-1 Semidefinite program (SDP) using novel convexification techniques. This model can be subsequently relaxed to a polynomial time solvable SDP. In addition to the theoretical contributions, our experimental results on standard machine learning and synthetic datasets show that this approach leads to improvements not only in terms of the proposed agreement measure but also the existing agreement measures based on voting strategies. In addition, we identify several new application scenarios for this problem. These include combining multiple image segmentations and generating tissue maps from multiple-channel Diffusion Tensor brain images to identify the underlying structure of the brain.

Understanding solute transport at catchment scales by using a synthesis of bottom-up and top-down modelling approaches

NASA Astrophysics Data System (ADS)

Selle, Benny; Schwientek, Marc; Osenbrück, Karsten

2013-04-01

The understanding of flow paths and travel times of water and solutes in catchments can be substantially improved by a combination of bottom-up and top-down modelling approaches. This hypothesis was tested for the 180 km² Ammer catchment in south-western Germany in which the landuse is dominated by agricultural and urban areas. The Ammer River with a mean discharge of 1 m³/s is mainly fed by springs from karstified and fractured aquifers. A limestone aquifer is extensively used for groundwater production. As a first step, we analysed measured concentrations of major ions, selected organic micro-pollutants and environmental tracers for surface water, springs and deep groundwater from wells using typical top-down approaches such as principal component analysis and lumped parameter models. From these approaches, we gained an initial understanding of water and solute fluxes in the catchment. The initial hypotheses on subsurface flow paths and travel times were subsequently tested using a numerical, 3-D groundwater model as a typical bottom-up approach. Our synthesis of top-down and bottom-up approaches provided us with a reliable picture of the dominant processes governing water and solute fluxes in the Ammer catchment. Several spring waters indicated mixing with wastewater. These contaminations were indentified to be caused by either recharge of surface water or leaky sewer systems. Deep percolation below the plant root zone polluted with agrochemicals was found to affect most springs and surface waters resulting in nitrate concentrations of approximately 30 mg/l. This process also influenced some of the drinking-water wells, although water quality for most of these wells is still relatively high due to some attenuation of pollutants but - above all - due to a significant proportion of groundwater with ages > 50 years. However, water quality will likely decrease if contaminants break through and/or conditions for microbiological attenuation process will deteriorate, for example due to depletion of suitable electron donors.

Fire Safety Aspects of Polymeric Materials. Volume 3. Smoke and Toxicity (Combustion Toxicology of Polymers)

DTIC Science & Technology

1978-01-01

Analytical Test Methodology Sampling and analysis of thermal decomposition products are formidable tasks (Rasbash, 1967; Gaskill, 1973; Bankston ...by a flowing solution. A Sample Gas Inlet B Alkali Solution Inlet C Gas and Solution Outlet D Specific Ion Electrode E Reference Electrode E D 1 0 1 2...of radiant heat (Zinn, Powell, Cassanova and Bankston , 1977) ° Seader and Ou have recently proposed a theory relating optical density to particulate

On Exact Solutions of Rarefaction-Rarefaction Interactions in Compressible Isentropic Flow

NASA Astrophysics Data System (ADS)

Jenssen, Helge Kristian

2017-12-01

Consider the interaction of two centered rarefaction waves in one-dimensional, compressible gas flow with pressure function p(ρ )=a^2ρ ^γ with γ >1. The classic hodograph approach of Riemann provides linear 2nd order equations for the time and space variables t, x as functions of the Riemann invariants r, s within the interaction region. It is well known that t( r, s) can be given explicitly in terms of the hypergeometric function. We present a direct calculation (based on works by Darboux and Martin) of this formula, and show how the same approach provides an explicit formula for x( r, s) in terms of Appell functions (two-variable hypergeometric functions). Motivated by the issue of vacuum and total variation estimates for 1-d Euler flows, we then use the explicit t-solution to monitor the density field and its spatial variation in interactions of two centered rarefaction waves. It is found that the variation is always non-monotone, and that there is an overall increase in density variation if and only if γ >3. We show that infinite duration of the interaction is characterized by approach toward vacuum in the interaction region, and that this occurs if and only if the Riemann problem defined by the extreme initial states generates a vacuum. Finally, it is verified that the minimal density in such interactions decays at rate O(1)/ t.

Direct printing of microstructures by femtosecond laser excitation of nanocrystals in solution

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

Shou, Wan; Pan, Heng, E-mail: hp5c7@mst.edu

2016-05-23

We report direct printing of micro/sub-micron structures by femtosecond laser excitation of semiconductor nanocrystals (NCs) in solution. Laser excitation with moderate intensity (10{sup 11}–10{sup 12} W/cm{sup 2}) induces 2D and 3D deposition of CdTe nanocrystals in aqueous solution, which can be applied for direct printing of microstructures. It is believed that laser irradiation induces charge formation on nanocrystals leading to deposition. Furthermore, it is demonstrated that the charged nanocrystals can respond to external electrical bias, enabling a printing approach based on selective laser induced electrophoretic deposition. Finally, energy dispersive X-ray analysis of deposited structures shows oxidation occurs and deposited structure mainlymore » consists of Cd{sub x}O.« less

A preliminary comparison of hydrodynamic approaches for flood inundation modeling of urban areas in Jakarta Ciliwung river basin

NASA Astrophysics Data System (ADS)

Rojali, Aditia; Budiaji, Abdul Somat; Pribadi, Yudhistira Satya; Fatria, Dita; Hadi, Tri Wahyu

2017-07-01

This paper addresses on the numerical modeling approaches for flood inundation in urban areas. Decisive strategy to choose between 1D, 2D or even a hybrid 1D-2D model is more than important to optimize flood inundation analyses. To find cost effective yet robust and accurate model has been our priority and motivation in the absence of available High Performance Computing facilities. The application of 1D, 1D/2D and full 2D modeling approach to river flood study in Jakarta Ciliwung river basin, and a comparison of approaches benchmarked for the inundation study are presented. This study demonstrate the successful use of 1D/2D and 2D system to model Jakarta Ciliwung river basin in terms of inundation results and computational aspect. The findings of the study provide an interesting comparison between modeling approaches, HEC-RAS 1D, 1D-2D, 2D, and ANUGA when benchmarked to the Manggarai water level measurement.

Satellite Navigation Backup Study

DTIC Science & Technology

2007-09-19

uro pe Eu rop...nd s To tal E uro pe Eu rop e A C Eu rop e G A Eu rop e G ov /St nd s D/D/I GPS/INS eLORAN Figure 6-14: Assessment Results – Solution Preference...LORAN for RNP 0.3 Approach: The Preliminary Conclusions of LORAN Integrity Performance Panel (LORIPP); Sherman Lo , Per Enge, Ben Peterson,

Spectral and structural studies of dimethylphenyl betaine hydrate

NASA Astrophysics Data System (ADS)

Szafran, M.; Ostrowska, K.; Katrusiak, A.; Dega-Szafran, Z.

2014-07-01

Hydrates of betaines can be divided into four groups depending on the interactions of their water molecules with the carboxylate group. Dimethylphenyl betaine crystallizes as monohydrate (1), in which water molecules mediate in hydrogen bonds between the carboxylate groups. The water molecules are H-bonded only to one oxygen atom of the dimethylphenyl betaine molecules and link them into a chain via two O(1 W)sbnd H⋯O hydrogen bonds of the lengths 2.779(2) and 2.846(2) Å. The structures of monomer (2) and dimer (4) hydrates in vacuum, and the structure of monomer (3) in an aqueous environment have been optimized by the B3LYP/6-311++G(d,p) approach and the geometrical results have been compared with the X-ray diffraction data of 1. The calculated IR frequencies for the optimized structure have been used for the assignments of FTIR bands, the broad absorption band in the range 3415-3230 cm-1 has been assigned to the O(1w)sbnd H⋯O hydrogen bonds. The correlations between the experimental 1H and 13C NMR chemical shifts (δexp) of 1 in D2O and the magnetic isotropic shielding constants (σcalc) calculated by the GIAO/B3LYP/6-311G++(d,p) approach, using the screening solvation model (COSMO), δexp = a + b σcalc, for optimized molecule 3 in water solution are linear and well reproduce the experimental chemical shifts.

Solution to the mean king's problem with mutually unbiased bases for arbitrary levels

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

Kimura, Gen; Tanaka, Hajime; Ozawa, Masanao

2006-05-15

The mean king's problem with mutually unbiased bases is reconsidered for arbitrary d-level systems. Hayashi et al. [Phys. Rev. A 71, 052331 (2005)] related the problem to the existence of a maximal set of d-1 mutually orthogonal Latin squares, in their restricted setting that allows only measurements of projection-valued measures. However, we then cannot find a solution to the problem when, e.g., d=6 or d=10. In contrast to their result, we show that the king's problem always has a solution for arbitrary levels if we also allow positive operator-valued measures. In constructing the solution, we use orthogonal arrays in combinatorialmore » design theory.« less

Studies of Time-Resolved Fluorescence Spectroscopy and Resolved Absorption Spectra of Nucleic Acid Components.

NASA Astrophysics Data System (ADS)

Fu, Yingxian

1993-01-01

There is considerable uncertainty about dynamic aspects of the photophysics of the adenylyl chromophore, stemming from the discordant values reported for the room temperature fluorescence lifetimes (tau_1 = 5 ps, tau_2 = 330 ps for 9MeAde; tau_1 = 290 ps, tau_2 = 4.17 ns for ATP). Spectra reported in conjunction with these lifetimes create difficulties in assignment of emission. To clarify this situation I have investigated the fluorescence decay times and time -resolved emission spectra of adenylyl compounds under a variety of conditions (concentration, pH, solvent) using sub-ns laser excitation at 265 nm together with gated fast sampling (100 ps) detection and signal averaging. Multi -component decays and spectra are observed in aqueous solution. Major slow components (tau = 4.4 +/- 0.2 ns) with emission maxima at 380 nm are found for all components at pH 1.1 and for ATP at pH 4.4. At pH 7 a fast component (<100 ps) predominates. There is no marked evidence for a concentration dependence, the oscillator strengths are 10^ {-3}-10^{-5} and transitions must be classified as weakly forbidden. Single component emission is observed in acetonitrile and ethanol. The UV absorption spectra of biomolecules d(CG) and polyd(GC)cdotpolyd(GC) exhibit the different hypochromic effects due to different interactions between guanosine(G) and cytidine(C) in stacked form. The present work has been carried out to explain this quantitatively. To approach this problem the absorption spectra of G and C have been resolved into gaussian components using the PeakFit program. The absorption spectra (220-310 nm) of d(CG) and polyd(GC)cdotpolyd(GC) have been fitted with gaussian components of G and C (in the order of increasing energy, G1 and G2, and C1, C2 and C3, respectively), and the contribution to both spectra from individual gaussians is estimated in terms of oscillator strengths. The fitting results suggest that the small hypochromism in absorption spectrum of d(CG) may be attributed to the interactions between G1 and C1; the large hypochromism in absorption spectrum of polyd(GC)cdotpolyd(GC) probably originates from the interactions between G1, C1, C2 and C3. The present work has also resolved a series of absorption spectra of cytidyl chromophore in different pH aqueous solution and various solvents. Time-resolved emission spectra of GMP, dCMP and m^5 -dCMP in different pH aqueous solutions have been determined. The results show that pH affects the lifetimes and spectral characteristics of GMP significantly, but does not affect dCMP and m^5-dCMP.

Importance of the effective strong ion difference of an intravenous solution in the treatment of diarrheic calves with naturally acquired acidemia and strong ion (metabolic) acidosis.

PubMed

Müller, K R; Gentile, A; Klee, W; Constable, P D

2012-01-01

The effect of sodium bicarbonate on acid-base balance in metabolic acidosis is interpreted differently by Henderson-Hasselbalch and strong ion acid-base approaches. Application of the traditional bicarbonate-centric approach indicates that bicarbonate administration corrects the metabolic acidosis by buffering hydrogen ions, whereas strong ion difference theory indicates that the co-administration of the strong cation sodium with a volatile buffer (bicarbonate) corrects the strong ion acidosis by increasing the strong ion difference (SID) in plasma. To investigate the relative importance of the effective SID of IV solutions in correcting acidemia in calves with diarrhea. Twenty-two Holstein-Friesian calves (4-21 days old) with naturally acquired diarrhea and strong ion (metabolic) acidosis. Calves were randomly assigned to IV treatment with a solution of sodium bicarbonate (1.4%) or sodium gluconate (3.26%). Fluids were administered over 4 hours and the effect on acid-base balance was determined. Calves suffered from acidemia owing to moderate to strong ion acidosis arising from hyponatremia and hyper-D-lactatemia. Sodium bicarbonate infusion was effective in correcting the strong ion acidosis. In contrast, sodium gluconate infusion did not change blood pH, presumably because the strong anion gluconate was minimally metabolized. A solution containing a high effective SID (sodium bicarbonate) is much more effective in alkalinizing diarrheic calves with strong ion acidosis than a solution with a low effective SID (sodium gluconate). Sodium gluconate is ineffective in correcting acidemia, which can be explained using traditional acid-base theory but requires a new parameter, effective SID, to be understood using the strong ion approach. Copyright © 2012 by the American College of Veterinary Internal Medicine.

Spectral edge: gradient-preserving spectral mapping for image fusion.

PubMed

Connah, David; Drew, Mark S; Finlayson, Graham D

2015-12-01

This paper describes a novel approach to image fusion for color display. Our goal is to generate an output image whose gradient matches that of the input as closely as possible. We achieve this using a constrained contrast mapping paradigm in the gradient domain, where the structure tensor of a high-dimensional gradient representation is mapped exactly to that of a low-dimensional gradient field which is then reintegrated to form an output. Constraints on output colors are provided by an initial RGB rendering. Initially, we motivate our solution with a simple "ansatz" (educated guess) for projecting higher-D contrast onto color gradients, which we expand to a more rigorous theorem to incorporate color constraints. The solution to these constrained optimizations is closed-form, allowing for simple and hence fast and efficient algorithms. The approach can map any N-D image data to any M-D output and can be used in a variety of applications using the same basic algorithm. In this paper, we focus on the problem of mapping N-D inputs to 3D color outputs. We present results in five applications: hyperspectral remote sensing, fusion of color and near-infrared or clear-filter images, multilighting imaging, dark flash, and color visualization of magnetic resonance imaging diffusion-tensor imaging.

Gradient Augmented Level Set Method for Two Phase Flow Simulations with Phase Change

NASA Astrophysics Data System (ADS)

Anumolu, C. R. Lakshman; Trujillo, Mario F.

2016-11-01

A sharp interface capturing approach is presented for two-phase flow simulations with phase change. The Gradient Augmented Levelset method is coupled with the two-phase momentum and energy equations to advect the liquid-gas interface and predict heat transfer with phase change. The Ghost Fluid Method (GFM) is adopted for velocity to discretize the advection and diffusion terms in the interfacial region. Furthermore, the GFM is employed to treat the discontinuity in the stress tensor, velocity, and temperature gradient yielding an accurate treatment in handling jump conditions. Thermal convection and diffusion terms are approximated by explicitly identifying the interface location, resulting in a sharp treatment for the energy solution. This sharp treatment is extended to estimate the interfacial mass transfer rate. At the computational cell, a d-cubic Hermite interpolating polynomial is employed to describe the interface location, which is locally fourth-order accurate. This extent of subgrid level description provides an accurate methodology for treating various interfacial processes with a high degree of sharpness. The ability to predict the interface and temperature evolutions accurately is illustrated by comparing numerical results with existing 1D to 3D analytical solutions.

Regional inversion of GRACE data for continental water mass time-variations. Comparison with global hydrology models, classical spherical harmonics and "mascons" solutions

NASA Astrophysics Data System (ADS)

Seoane, L.; Ramillien, G.; Frappart, F.; Biancale, R.; Gratton, S.; Bourgogne, S.

2010-12-01

Time series of 2°-by-2° constrained/unconstrained GRACE geoid solutions have been computed with a 10-day resolution by using a new regional method recently implemented at GRGS (Toulouse, France). This approach uses the dynamical orbit analysis of GRACE Level-1 measurements, and specially accurate along-track KBRR residuals to estimate the continental water mass changes over large geographical regions. For validation, our GRACE-derived regional maps are compared to: (1) the global hydrological model outputs (WGHM, LaD, NOAH), (2) the NASA "mascons" solutions based on spherical harmonics and (3) the global solutions produced by GRGS and CSR, GFZ, JPL filtered with different methodologies (Gaussian, destriped and smoothed, ICA). In this study, we focus on the annual time scale of water mass redistributions occuring in drainage basins like Amazon or Congo. Each 2°-averaged surface element is characterized by its seasonal amplitude and phase. Even if the all sources are expected to provide quite comparable results for the continental water cycle, we suspect the residual differences are from smoothing effects of the spatial constraints included in the "mascons" solutions and the underestimating the seasonal amplitudes by global hydrological models.

Physically-Retrieving Cloud and Thermodynamic Parameters from Ultraspectral IR Measurements

NASA Technical Reports Server (NTRS)

Zhou, Daniel K.; Smith, William L., Sr.; Liu, Xu; Larar, Allen M.; Mango, Stephen A.; Huang, Hung-Lung

2007-01-01

A physical inversion scheme has been developed, dealing with cloudy as well as cloud-free radiance observed with ultraspectral infrared sounders, to simultaneously retrieve surface, atmospheric thermodynamic, and cloud microphysical parameters. A fast radiative transfer model, which applies to the clouded atmosphere, is used for atmospheric profile and cloud parameter retrieval. A one-dimensional (1-d) variational multi-variable inversion solution is used to improve an iterative background state defined by an eigenvector-regression-retrieval. The solution is iterated in order to account for non-linearity in the 1-d variational solution. It is shown that relatively accurate temperature and moisture retrievals can be achieved below optically thin clouds. For optically thick clouds, accurate temperature and moisture profiles down to cloud top level are obtained. For both optically thin and thick cloud situations, the cloud top height can be retrieved with relatively high accuracy (i.e., error < 1 km). NPOESS Airborne Sounder Testbed Interferometer (NAST-I) retrievals from the Atlantic-THORPEX Regional Campaign are compared with coincident observations obtained from dropsondes and the nadir-pointing Cloud Physics Lidar (CPL). This work was motivated by the need to obtain solutions for atmospheric soundings from infrared radiances observed for every individual field of view, regardless of cloud cover, from future ultraspectral geostationary satellite sounding instruments, such as the Geosynchronous Imaging Fourier Transform Spectrometer (GIFTS) and the Hyperspectral Environmental Suite (HES). However, this retrieval approach can also be applied to the ultraspectral sounding instruments to fly on Polar satellites, such as the Infrared Atmospheric Sounding Interferometer (IASI) on the European MetOp satellite, the Cross-track Infrared Sounder (CrIS) on the NPOESS Preparatory Project and the following NPOESS series of satellites.

Assessment of ALEGRA Computation for Magnetostatic Configurations

DOE PAGES

Grinfeld, Michael; Niederhaus, John Henry; Porwitzky, Andrew

2016-03-01

Here, a closed-form solution is described here for the equilibrium configurations of the magnetic field in a simple heterogeneous domain. This problem and its solution are used for rigorous assessment of the accuracy of the ALEGRA code in the quasistatic limit. By the equilibrium configuration we understand the static condition, or the stationary states without macroscopic current. The analysis includes quite a general class of 2D solutions for which a linear isotropic metallic matrix is placed inside a stationary magnetic field approaching a constant value H i° at infinity. The process of evolution of the magnetic fields inside and outsidemore » the inclusion and the parameters for which the quasi-static approach provides for self-consistent results is also explored. Lastly, it is demonstrated that under spatial mesh refinement, ALEGRA converges to the analytic solution for the interior of the inclusion at the expected rate, for both body-fitted and regular rectangular meshes.« less

Maximum likelihood orientation estimation of 1-D patterns in Laguerre-Gauss subspaces.

PubMed

Di Claudio, Elio D; Jacovitti, Giovanni; Laurenti, Alberto

2010-05-01

A method for measuring the orientation of linear (1-D) patterns, based on a local expansion with Laguerre-Gauss circular harmonic (LG-CH) functions, is presented. It lies on the property that the polar separable LG-CH functions span the same space as the 2-D Cartesian separable Hermite-Gauss (2-D HG) functions. Exploiting the simple steerability of the LG-CH functions and the peculiar block-linear relationship among the two expansion coefficients sets, maximum likelihood (ML) estimates of orientation and cross section parameters of 1-D patterns are obtained projecting them in a proper subspace of the 2-D HG family. It is shown in this paper that the conditional ML solution, derived by elimination of the cross section parameters, surprisingly yields the same asymptotic accuracy as the ML solution for known cross section parameters. The accuracy of the conditional ML estimator is compared to the one of state of art solutions on a theoretical basis and via simulation trials. A thorough proof of the key relationship between the LG-CH and the 2-D HG expansions is also provided.

Measuring and modeling of a three-dimensional tracer transport in a planted soil column

NASA Astrophysics Data System (ADS)

Schroeder, N.; Javaux, M.; Haber-Pohlmeier, S.; Pohlmeier, A. J.; Huber, K.; Vereecken, H.; Vanderborght, J.

2013-12-01

Water flow from soil to root is driven by the plant transpiration and an important component of the hydrological cycle. The model R-SWMS combines three-dimensional (3D) water flow and solute transport in soil with a detailed description of root structure in three dimensions [1,2]. This model offers the possibility to calculate root water and solute uptake and flow within the roots, which enables explicit studies with respect to the distribution of water and solutes around the roots as well as local processes at the root-soil interface. In this study, we compared measured data from a tracer experiment using Magnetic Resonance Imaging (MRI) with simulations in order to assess the distribution and magnitude of the water uptake of a young lupine plant. An aqueous solution of the Gadolinium-complex (Gd-DTPA2-) was chosen as a tracer, as it behaves conservatively and is ideally suited for MRI. Water flow in the soil towards the roots can thus be visualized by following the change in tracer concentrations over time. The data were obtained by MRI, providing high resolution 3D images of the tracer distribution and root architecture structures by using a spin echo pulse sequence, which is strongly T1- weighted to be tracer sensitive [3], and T2 -weighted for root imaging [4]. This experimental setup was simulated using the 3D high-resolution numerical model R-SWMS. The comparison between MRI data and the simulations showed extensive effects of root architecture parameters on solute spreading. Although the results of our study showed the strength of combining non-invasive measurements and 3D modeling of solute and water flow in soil-root systems, where the derivation of plant hydraulic parameters such as axial and radial root conductivities is possible, current limitations were found with respect to MRI measurements and process description. [1] Javaux, M., T. Schröder, J. Vanderborght, and H. Vereecken (2008), Use of a Three-Dimensional Detailed Modeling Approach for Predicting Root Water Uptake, Vadose Zone Journal, 7(3), 1079-1079. [2] Schröder, N., M. Javaux, J. Vanderborght, B. Steffen, and H. Vereecken (2012), Effect of Root Water and Solute Uptake on Apparent Soil Dispersivity: A Simulation Study, Vadose Zone Journal, 11(3). [3 ]Haber-Pohlmeier, S., Bechtold, M., Stapf, S., and Pohlmeier, A. (2010). Water Flow Monitored by Tracer Transport in Natural Porous Media Using Magnetic Resonance Imaging. Vadose Zone Journal (9),835-845. [4] Stingaciu, L. R., Schulz, H., Pohlmeier, A., Behnke, S., Zilken, H., Vereecken, H., and Javaux, M. (2013). In Situ Root System Architecture Extraction from Magnetic Resonance Imaging for Application to Water Uptake Modeling. Vadose Zone Journal.

An Integrated Experimental and Computational Study of Heating due to Surface Catalysis under Hypersonic Conditions

DTIC Science & Technology

2012-08-01

17 1.1.1 Mass production / destruction terms . . . . . . . . . . . . . . . . . . . . 18 1.1.2 Energy exchange terms...that US3D does not cur- rently model electronic energy . If the US3D solution is post-processed to account for electronic energy modes, the computed...nonequilibrium model for electronic energy to the 12 Distribution A: Approved for public release; distribution is unlimited. Figure 9: (left) jet profile solution

A Lyapunov-Based Approach for Time-Coordinated 3D Path-Following of Multiple Quadrotors

DTIC Science & Technology

2012-12-01

presented in [10] as solutions for accommodating the nonlinear disturbances for outdoor altitude control . Finally, in [11] a trajectory- tracking ... control algorithm is formulated using the Special Orthogonal group SO(3) for attitude representation, leading to a simple and singularity-free solution for...the trajectory tracking problem. Cooperation between multiple unmanned vehicles has also received significant attention in the control community in

Symmetries, supersymmetries and cohomologies in gauge theories

NASA Astrophysics Data System (ADS)

Bǎbǎlîc, Elena-Mirela

2009-12-01

The main subjects approached in the thesis are the following: a) the derivation of the interactions in two space-time dimensions in a particular class of topological BF models; b) the construction of the couplings in D ≥ 5 dimensions between one massless tensor field with the mixed symmetry (3, 1) and one with the mixed symmetry of the Riemann tensor; c) the evaluation of the existence of interactions in D ≥ 5 dimensions between two different collections of massless tensor fields with the mixed symmetries (3, 1) and (2, 2); d) the analysis of the relation between the BRST charges obtained in the pure-spinor formalism, respectively in the κ-symmetric one for the supermembrane in eleven dimensions. Our procedure for the first three subjects is based on solving the equations that describe the deformation of the solution to the master equation by means of specific cohomological techniques, while for the fourth one we will use techniques specific to the BRST Hamiltonian approach in order to write the BRST charge. The interactions are obtained under the following hypotheses: locality, Lorentz covariance, Poincare invariance, analyticity of the deformations, and preservation of the number of derivatives on each field. The first three assumptions imply that the interacting theory is local in space-time, Lorentz covariant and Poincare invariant. The analyticity of the deformations refers to the fact that the deformed solution to the master equation is analytical in the coupling constant and reduces to the original solution in the free limit. The conservation of the number of derivatives on each field with respect to the free theory means here that the following two requirements are simultaneously satisfied: (i) the derivative order of the equations of motion on each field is the same for the free and respectively for the interacting theory; (ii) the maximum number of derivatives in the interaction vertices is equal to two, i.e. the maximum number of derivatives from the free Lagrangian. The main results of the thesis are: interactions in two space-time dimensions for a particular class of BF models; interactions between one massless tensor field with the mixed symmetry (3, 1) and one with the mixed symmetry of the Riemann tensor; interactions between collections of massless tensor fields with the mixed symmetries (3, 1) and (2, 2); relating the kappa-symmetric and pure-spinor versions of the supermembrane in eleven dimensions.

Organic Acids Regulation of Chemical-Microbial Phosphorus Transformations in Soils.

PubMed

Menezes-Blackburn, Daniel; Paredes, Cecilia; Zhang, Hao; Giles, Courtney D; Darch, Tegan; Stutter, Marc; George, Timothy S; Shand, Charles; Lumsdon, David; Cooper, Patricia; Wendler, Renate; Brown, Lawrie; Blackwell, Martin; Wearing, Catherine; Haygarth, Philip M

2016-11-01

We have used an integrated approach to study the mobility of inorganic phosphorus (P) from soil solid phase as well as the microbial biomass P and respiration at increasing doses of citric and oxalic acid in two different soils with contrasting agronomic P status. Citric or oxalic acids significantly increased soil solution P concentrations for doses over 2 mmol kg -1 . However, low organic acid doses (<2 mmol kg -1 ) were associated with a steep increase in microbial biomass P, which was not seen for higher doses. In both soils, treatment with the tribasic citric acid led to a greater increase in soil solution P than the dibasic oxalic acid, likely due to the rapid degrading of oxalic acids in soils. After equilibration of soils with citric or oxalic acids, the adsorbed-to-solution distribution coefficient (K d ) and desorption rate constants (k -1 ) decreased whereas an increase in the response time of solution P equilibration (T c ) was observed. The extent of this effect was shown to be both soil and organic acid specific. Our results illustrate the critical thresholds of organic acid concentration necessary to mobilize sorbed and precipitated P, bringing new insight on how the exudation of organic acids regulate chemical-microbial soil phosphorus transformations.

FWT2D: A massively parallel program for frequency-domain full-waveform tomography of wide-aperture seismic data—Part 1: Algorithm

NASA Astrophysics Data System (ADS)

Sourbier, Florent; Operto, Stéphane; Virieux, Jean; Amestoy, Patrick; L'Excellent, Jean-Yves

2009-03-01

This is the first paper in a two-part series that describes a massively parallel code that performs 2D frequency-domain full-waveform inversion of wide-aperture seismic data for imaging complex structures. Full-waveform inversion methods, namely quantitative seismic imaging methods based on the resolution of the full wave equation, are computationally expensive. Therefore, designing efficient algorithms which take advantage of parallel computing facilities is critical for the appraisal of these approaches when applied to representative case studies and for further improvements. Full-waveform modelling requires the resolution of a large sparse system of linear equations which is performed with the massively parallel direct solver MUMPS for efficient multiple-shot simulations. Efficiency of the multiple-shot solution phase (forward/backward substitutions) is improved by using the BLAS3 library. The inverse problem relies on a classic local optimization approach implemented with a gradient method. The direct solver returns the multiple-shot wavefield solutions distributed over the processors according to a domain decomposition driven by the distribution of the LU factors. The domain decomposition of the wavefield solutions is used to compute in parallel the gradient of the objective function and the diagonal Hessian, this latter providing a suitable scaling of the gradient. The algorithm allows one to test different strategies for multiscale frequency inversion ranging from successive mono-frequency inversion to simultaneous multifrequency inversion. These different inversion strategies will be illustrated in the following companion paper. The parallel efficiency and the scalability of the code will also be quantified.

Non-axisymmetric local magnetostatic equilibrium

DOE PAGES

Candy, Jefferey M.; Belli, Emily A.

2015-03-24

In this study, we outline an approach to the problem of local equilibrium in non-axisymmetric configurations that adheres closely to Miller's original method for axisymmetric plasmas. Importantly, this method is novel in that it allows not only specification of 3D shape, but also explicit specification of the shear in the 3D shape. A spectrally-accurate method for solution of the resulting nonlinear partial differential equations is also developed. We verify the correctness of the spectral method, in the axisymmetric limit, through comparisons with an independent numerical solution. Some analytic results for the two-dimensional case are given, and the connection to Boozermore » coordinates is clarified.« less

Studies of quaternary saline lakes-I. Hydrogen isotope fractionation in saline minerals

USGS Publications Warehouse

Matsuo, S.; Friedman, I.; Smith, G.I.

1972-01-01

Borax, gaylussite, nahcolite and trona were synthesized in aqueous solution at temperatures ranging from 8?? to 35??C. Except for borax, deuterium was always depleted in these hydrated minerals relative to the solutions from which they were crystallized. In borax, no significant fractionation was found. The fractionation factor of D H for the trona-water system exhibited a marked temperature dependence. By combining the deuterium contents of trona and the solution from which trona was crystallized, the following thermometer scale was obtained: In ( D H) trona ( D H)water = 1.420 ?? 104 T2 + 23.56 T (1). An attempt to establish a geothermometer based on C13 C12 fractionation between carbonate minerals and carbonate ions in aqueous solution was not successful. ?? 1972.

High Speed Link Radiated Emission Reduction

NASA Astrophysics Data System (ADS)

Bisognin, P.; Pelissou, P.; Cissou, R.; Giniaux, M.; Vargas, O.

2016-05-01

To control the radiated emission of high-speed link and associated unit, the current approach is to implement overall harness shielding on cables bundles. This method is very efficient in the HF/ VHF (high frequency/ very high frequency) and UHF (ultra-high frequency) ranges when the overall harness shielding is properly bonded on EMC back-shell. Unfortunately, with the increasing frequency, the associated half wavelength matches with the size of Sub-D connector that is the case for the L band. Therefore, the unit connectors become the main source of interference emission. For the L-band and S-band, the current technology of EMC back-shell leaves thin aperture matched with the L band half wavelength and therefore, the shielding effectiveness is drastically reduced. In addition, overall harness shielding means significant increases of the harness mass.Airbus D&S Toulouse and Elancourt investigated a new solution to avoid the need of overall harness shielding. The objective is to procure EM (Electro-Magnetic) clean unit connected to cables bundles free of any overall harness shielding. The proposed solution is to implement EMC common mode filtering on signal interfaces directly on unit PCB as close as possible the unit connector.Airbus D&S Elancourt designed and manufactured eight mock-ups of LVDS (Low Voltage Differential Signaling) interface PCBs' with different solutions of filtering. After verification of the signal integrity, three mock-ups were retained (RC filter and two common mode choke coil) in addition to the reference one (without EMC filter).Airbus D&S Toulouse manufactured associated LVDS cable bundles and integrated the RX (Receiver) and TX (Transmitter) LVDS boards in shielded boxes.Then Airbus D&S performed radiated emission measurement of the LVDS links subassemblies (e.g. RX and TX boxes linked by LVDS cables) according to the standard test method. This paper presents the different tested solutions and main conclusions on the feasibility of such approach.

New Developments in the Method of Space-Time Conservation Element and Solution Element-Applications to Two-Dimensional Time-Marching Problems

NASA Technical Reports Server (NTRS)

Chang, Sin-Chung; Wang, Xiao-Yen; Chow, Chuen-Yen

1994-01-01

A new numerical discretization method for solving conservation laws is being developed. This new approach differs substantially in both concept and methodology from the well-established methods, i.e., finite difference, finite volume, finite element, and spectral methods. It is motivated by several important physical/numerical considerations and designed to avoid several key limitations of the above traditional methods. As a result of the above considerations, a set of key principles for the design of numerical schemes was put forth in a previous report. These principles were used to construct several numerical schemes that model a 1-D time-dependent convection-diffusion equation. These schemes were then extended to solve the time-dependent Euler and Navier-Stokes equations of a perfect gas. It was shown that the above schemes compared favorably with the traditional schemes in simplicity, generality, and accuracy. In this report, the 2-D versions of the above schemes, except the Navier-Stokes solver, are constructed using the same set of design principles. Their constructions are simplified greatly by the use of a nontraditional space-time mesh. Its use results in the simplest stencil possible, i.e., a tetrahedron in a 3-D space-time with a vertex at the upper time level and other three at the lower time level. Because of the similarity in their design, each of the present 2-D solvers virtually shares with its 1-D counterpart the same fundamental characteristics. Moreover, it is shown that the present Euler solver is capable of generating highly accurate solutions for a famous 2-D shock reflection problem. Specifically, both the incident and the reflected shocks can be resolved by a single data point without the presence of numerical oscillations near the discontinuity.

Anomalous diffusion associated with nonlinear fractional derivative fokker-planck-like equation: exact time-dependent solutions

PubMed

Bologna; Tsallis; Grigolini

2000-08-01

We consider the d=1 nonlinear Fokker-Planck-like equation with fractional derivatives ( partial differential/ partial differentialt)P(x,t)=D( partial differential(gamma)/ partial differentialx(gamma))[P(x,t)](nu). Exact time-dependent solutions are found for nu=(2-gamma)/(1+gamma)(-infinity

Calculating Path-Dependent Travel Time Prediction Variance and Covariance fro a Global Tomographic P-Velocity Model

NASA Astrophysics Data System (ADS)

Ballard, S.; Hipp, J. R.; Encarnacao, A.; Young, C. J.; Begnaud, M. L.; Phillips, W. S.

2012-12-01

Seismic event locations can be made more accurate and precise by computing predictions of seismic travel time through high fidelity 3D models of the wave speed in the Earth's interior. Given the variable data quality and uneven data sampling associated with this type of model, it is essential that there be a means to calculate high-quality estimates of the path-dependent variance and covariance associated with the predicted travel times of ray paths through the model. In this paper, we describe a methodology for accomplishing this by exploiting the full model covariance matrix and show examples of path-dependent travel time prediction uncertainty computed from SALSA3D, our global, seamless 3D tomographic P-velocity model. Typical global 3D models have on the order of 1/2 million nodes, so the challenge in calculating the covariance matrix is formidable: 0.9 TB storage for 1/2 of a symmetric matrix, necessitating an Out-Of-Core (OOC) blocked matrix solution technique. With our approach the tomography matrix (G which includes Tikhonov regularization terms) is multiplied by its transpose (GTG) and written in a blocked sub-matrix fashion. We employ a distributed parallel solution paradigm that solves for (GTG)-1 by assigning blocks to individual processing nodes for matrix decomposition update and scaling operations. We first find the Cholesky decomposition of GTG which is subsequently inverted. Next, we employ OOC matrix multiplication methods to calculate the model covariance matrix from (GTG)-1 and an assumed data covariance matrix. Given the model covariance matrix, we solve for the travel-time covariance associated with arbitrary ray-paths by summing the model covariance along both ray paths. Setting the paths equal and taking the square root yields the travel prediction uncertainty for the single path.

Random-walk model of diffusion in three dimensions in brain extracellular space: comparison with microfiberoptic photobleaching measurements.

PubMed

Jin, Songwan; Zador, Zsolt; Verkman, A S

2008-08-01

Diffusion through the extracellular space (ECS) in brain is important in drug delivery, intercellular communication, and extracellular ionic buffering. The ECS comprises approximately 20% of brain parenchymal volume and contains cell-cell gaps approximately 50 nm. We developed a random-walk model to simulate macromolecule diffusion in brain ECS in three dimensions using realistic ECS dimensions. Model inputs included ECS volume fraction (alpha), cell size, cell-cell gap geometry, intercellular lake (expanded regions of brain ECS) dimensions, and molecular size of the diffusing solute. Model output was relative solute diffusion in water versus brain ECS (D(o)/D). Experimental D(o)/D for comparison with model predictions was measured using a microfiberoptic fluorescence photobleaching method involving stereotaxic insertion of a micron-size optical fiber into mouse brain. D(o)/D for the small solute calcein in different regions of brain was in the range 3.0-4.1, and increased with brain cell swelling after water intoxication. D(o)/D also increased with increasing size of the diffusing solute, particularly in deep brain nuclei. Simulations of measured D(o)/D using realistic alpha, cell size and cell-cell gap required the presence of intercellular lakes at multicell contact points, and the contact length of cell-cell gaps to be least 50-fold smaller than cell size. The model accurately predicted D(o)/D for different solute sizes. Also, the modeling showed unanticipated effects on D(o)/D of changing ECS and cell dimensions that implicated solute trapping by lakes. Our model establishes the geometric constraints to account quantitatively for the relatively modest slowing of solute and macromolecule diffusion in brain ECS.

n-D shape/texture optimal synthetic description and modeling by GEOGINE

NASA Astrophysics Data System (ADS)

Fiorini, Rodolfo A.; Dacquino, Gianfranco F.

2004-12-01

GEOGINE(GEOmetrical enGINE), a state-of-the-art OMG (Ontological Model Generator) based on n-D Tensor Invariants for multidimensional shape/texture optimal synthetic description and learning, is presented. Usually elementary geometric shape robust characterization, subjected to geometric transformation, on a rigorous mathematical level is a key problem in many computer applications in different interest areas. The past four decades have seen solutions almost based on the use of n-Dimensional Moment and Fourier descriptor invariants. The present paper introduces a new approach for automatic model generation based on n -Dimensional Tensor Invariants as formal dictionary. An ontological model is the kernel used for specifying ontologies so that how close an ontology can be from the real world depends on the possibilities offered by the ontological model. By this approach even chromatic information content can be easily and reliably decoupled from target geometric information and computed into robus colour shape parameter attributes. Main GEOGINEoperational advantages over previous approaches are: 1) Automated Model Generation, 2) Invariant Minimal Complete Set for computational efficiency, 3) Arbitrary Model Precision for robust object description.

Ultrasound-guided approach to the cervical articular process joints in horses: a validation of the technique in cadavers.

PubMed

Purefoy Johnson, Jessica; Stack, John David; Rowan, Conor; Handel, Ian; O'Leary, John Mark

2017-05-22

To compare accuracy of the ultrasound-guided craniodorsal (CrD) approach with the dorsal (D) approach to the cervical articular process joints, and to evaluate the effect of the transducer, needle gauge, and operator experience. Cervical articular process joints from 14 cadaveric neck specimens were injected using either a D or CrD approach, a linear (13 MHx) or microconvex transducer (10 MHz), and an 18 or 20 gauge needle, by an experienced or inexperienced operator. Injectate consisted of an iodinated contrast material solution. Time taken for injection, number of redirects, and retrieval of synovial fluid were recorded. Accuracy was assessed using a scoring system for contrast seen on computed tomography (CT). The successful performance of intra-articular injections of contrast detected by CT using the D (61/68) and CrD (57/64) approaches was comparable. No significant effect of approach, transducer or needle gauge was observed on injection accuracy, time taken to perform injection, or number of redirects. The 18 gauge needle had a positive correlation with retrieval of synovial fluid. A positive learning curve was observed for the inexperienced operator. Both approaches to the cervical articular process joints were highly accurate. Ultrasound-guided injection of the cervical articular process joints is an easily-learnt technique for an inexperienced veterinarian. Either approach may be employed in the field with a high level of accuracy, using widely available equipment.

Stability and accuracy of 3D neutron transport simulations using the 2D/1D method in MPACT

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

Collins, Benjamin, E-mail: collinsbs@ornl.gov; Stimpson, Shane, E-mail: stimpsonsg@ornl.gov; Kelley, Blake W., E-mail: kelleybl@umich.edu

2016-12-01

A consistent “2D/1D” neutron transport method is derived from the 3D Boltzmann transport equation, to calculate fuel-pin-resolved neutron fluxes for realistic full-core Pressurized Water Reactor (PWR) problems. The 2D/1D method employs the Method of Characteristics to discretize the radial variables and a lower order transport solution to discretize the axial variable. This paper describes the theory of the 2D/1D method and its implementation in the MPACT code, which has become the whole-core deterministic neutron transport solver for the Consortium for Advanced Simulations of Light Water Reactors (CASL) core simulator VERA-CS. Several applications have been performed on both leadership-class and industry-classmore » computing clusters. Results are presented for whole-core solutions of the Watts Bar Nuclear Power Station Unit 1 and compared to both continuous-energy Monte Carlo results and plant data.« less

Stability and accuracy of 3D neutron transport simulations using the 2D/1D method in MPACT

DOE PAGES

Collins, Benjamin; Stimpson, Shane; Kelley, Blake W.; ...

2016-08-25

We derived a consistent “2D/1D” neutron transport method from the 3D Boltzmann transport equation, to calculate fuel-pin-resolved neutron fluxes for realistic full-core Pressurized Water Reactor (PWR) problems. The 2D/1D method employs the Method of Characteristics to discretize the radial variables and a lower order transport solution to discretize the axial variable. Our paper describes the theory of the 2D/1D method and its implementation in the MPACT code, which has become the whole-core deterministic neutron transport solver for the Consortium for Advanced Simulations of Light Water Reactors (CASL) core simulator VERA-CS. We also performed several applications on both leadership-class and industry-classmore » computing clusters. Results are presented for whole-core solutions of the Watts Bar Nuclear Power Station Unit 1 and compared to both continuous-energy Monte Carlo results and plant data.« less

3D FaceCam: a fast and accurate 3D facial imaging device for biometrics applications

NASA Astrophysics Data System (ADS)

Geng, Jason; Zhuang, Ping; May, Patrick; Yi, Steven; Tunnell, David

2004-08-01

Human faces are fundamentally three-dimensional (3D) objects, and each face has its unique 3D geometric profile. The 3D geometric features of a human face can be used, together with its 2D texture, for rapid and accurate face recognition purposes. Due to the lack of low-cost and robust 3D sensors and effective 3D facial recognition (FR) algorithms, almost all existing FR systems use 2D face images. Genex has developed 3D solutions that overcome the inherent problems in 2D while also addressing limitations in other 3D alternatives. One important aspect of our solution is a unique 3D camera (the 3D FaceCam) that combines multiple imaging sensors within a single compact device to provide instantaneous, ear-to-ear coverage of a human face. This 3D camera uses three high-resolution CCD sensors and a color encoded pattern projection system. The RGB color information from each pixel is used to compute the range data and generate an accurate 3D surface map. The imaging system uses no moving parts and combines multiple 3D views to provide detailed and complete 3D coverage of the entire face. Images are captured within a fraction of a second and full-frame 3D data is produced within a few seconds. This described method provides much better data coverage and accuracy in feature areas with sharp features or details (such as the nose and eyes). Using this 3D data, we have been able to demonstrate that a 3D approach can significantly improve the performance of facial recognition. We have conducted tests in which we have varied the lighting conditions and angle of image acquisition in the "field." These tests have shown that the matching results are significantly improved when enrolling a 3D image rather than a single 2D image. With its 3D solutions, Genex is working toward unlocking the promise of powerful 3D FR and transferring FR from a lab technology into a real-world biometric solution.

HYDRA: Macroscopic 3D Approach of Light Weight Ablator

NASA Astrophysics Data System (ADS)

Pinaud, G.; Barcena, J.; Bouilly, J.-M.; Leroy, V.; Fischer, Wpp.; Massuti, T.

2014-06-01

The HYDRA project is an European funded program that aims at developing novel solution in term of TPS associated to a demonstration of Technology Readiness Level (TRL) 4. We describe modelling activities (radiation/ablation) compared to plasma test.

Comparison of a 3-D CFD-DSMC Solution Methodology With a Wind Tunnel Experiment

NASA Technical Reports Server (NTRS)

Glass, Christopher E.; Horvath, Thomas J.

2002-01-01

A solution method for problems that contain both continuum and rarefied flow regions is presented. The methodology is applied to flow about the 3-D Mars Sample Return Orbiter (MSRO) that has a highly compressed forebody flow, a shear layer where the flow separates from a forebody lip, and a low density wake. Because blunt body flow fields contain such disparate regions, employing a single numerical technique to solve the entire 3-D flow field is often impractical, or the technique does not apply. Direct simulation Monte Carlo (DSMC) could be employed to solve the entire flow field; however, the technique requires inordinate computational resources for continuum and near-continuum regions, and is best suited for the wake region. Computational fluid dynamics (CFD) will solve the high-density forebody flow, but continuum assumptions do not apply in the rarefied wake region. The CFD-DSMC approach presented herein may be a suitable way to obtain a higher fidelity solution.

Covariant Uniform Acceleration

NASA Astrophysics Data System (ADS)

Friedman, Yaakov; Scarr, Tzvi

2013-04-01

We derive a 4D covariant Relativistic Dynamics Equation. This equation canonically extends the 3D relativistic dynamics equation , where F is the 3D force and p = m0γv is the 3D relativistic momentum. The standard 4D equation is only partially covariant. To achieve full Lorentz covariance, we replace the four-force F by a rank 2 antisymmetric tensor acting on the four-velocity. By taking this tensor to be constant, we obtain a covariant definition of uniformly accelerated motion. This solves a problem of Einstein and Planck. We compute explicit solutions for uniformly accelerated motion. The solutions are divided into four Lorentz-invariant types: null, linear, rotational, and general. For null acceleration, the worldline is cubic in the time. Linear acceleration covariantly extends 1D hyperbolic motion, while rotational acceleration covariantly extends pure rotational motion. We use Generalized Fermi-Walker transport to construct a uniformly accelerated family of inertial frames which are instantaneously comoving to a uniformly accelerated observer. We explain the connection between our approach and that of Mashhoon. We show that our solutions of uniformly accelerated motion have constant acceleration in the comoving frame. Assuming the Weak Hypothesis of Locality, we obtain local spacetime transformations from a uniformly accelerated frame K' to an inertial frame K. The spacetime transformations between two uniformly accelerated frames with the same acceleration are Lorentz. We compute the metric at an arbitrary point of a uniformly accelerated frame. We obtain velocity and acceleration transformations from a uniformly accelerated system K' to an inertial frame K. We introduce the 4D velocity, an adaptation of Horwitz and Piron s notion of "off-shell." We derive the general formula for the time dilation between accelerated clocks. We obtain a formula for the angular velocity of a uniformly accelerated object. Every rest point of K' is uniformly accelerated, and its acceleration is a function of the observer's acceleration and its position. We obtain an interpretation of the Lorentz-Abraham-Dirac equation as an acceleration transformation from K' to K.

Dispersive—diffusive transport of non-sorbed solute in multicomponent solutions

NASA Astrophysics Data System (ADS)

Hu, Qinhong; Brusseau, Mark L.

1995-10-01

The composition of fuels, mixed-solvent wastes and other contaminants that find their way into the subsurface are frequently chemically complex. The dispersion and diffusion characteristics of multicomponent solutions in soil have rarely been compared to equivalent single-solute systems. The purpose of this work was to examine the diffusive and dispersive transport of single- and multi-component solutions in homogeneous porous media. The miscible displacement technique was used to investigate the transport behavior of 14C-labelled 2,4-dichlorophenoxyacetic acid ( 2,4-D) in two materials for which sorption of 2,4-D was minimal. Comparison of breakthrough curves collected for 2,4-D in single- and multi-component solutions shows that there is little, if any, difference in transport behavior over a wide range of pore-water velocities (70, 7, 0.66 and 0.06 cm h -1). Thus, dispersivities measured with a non-sorbing single-solute solution should be applicable to multicomponent systems.

Tailoring thermal conductivity via three-dimensional porous alumina

PubMed Central

Abad, Begoña; Maiz, Jon; Ruiz-Clavijo, Alejandra; Caballero-Calero, Olga; Martin-Gonzalez, Marisol

2016-01-01

Three-dimensional anodic alumina templates (3D-AAO) are an astonishing framework with open highly ordered three-dimensional skeleton structures. Since these templates are architecturally different from conventional solids or porous templates, they teem with opportunities for engineering thermal properties. By establishing the mechanisms of heat transfer in these frameworks, we aim to create materials with tailored thermal properties. The effective thermal conductivity of an empty 3D-AAO membrane was measured. As the effective medium theory was not valid to extract the skeletal thermal conductivity of 3D-AAO, a simple 3D thermal conduction model was developed, based on a mixed series and parallel thermal resistor circuit, giving a skeletal thermal conductivity value of approximately 1.25 W·m−1·K−1, which matches the value of the ordinary AAO membranes prepared from the same acid solution. The effect of different filler materials as well as the variation of the number of transversal nanochannels and the length of the 3D-AAO membrane in the effective thermal conductivity of the composite was studied. Finally, the thermal conductivity of two 3D-AAO membranes filled with cobalt and bismuth telluride was also measured, which was in good agreement with the thermal model predictions. Therefore, this work proved this structure as a powerful approach to tailor thermal properties. PMID:27934930

Relative Bioavailability of Apixaban Solution or Crushed Tablet Formulations Administered by Mouth or Nasogastric Tube in Healthy Subjects.

PubMed

Song, Yan; Wang, Xiaoli; Perlstein, Itay; Wang, Jessie; Badawy, Sherif; Frost, Charles; LaCreta, Frank

2015-08-01

Crushed tablet and solution formulations of apixaban administered orally or via a nasogastric tube (NGT) may be useful in patients unable to swallow solid dose formulations. It is important to understand whether new formulations and/or methods of administration impact apixaban bioavailability and pharmacokinetic properties. These studies evaluated the relative bioavailability (Frel) of apixaban solution administered orally; oral solution administered via NGT flushed with either 5% dextrose in water (D5W) or with infant formula; oral solution via NGT with a nutritional supplement; and crushed tablet suspended in D5W and administered via NGT. Three open-label, randomized, crossover studies were conducted in healthy adults (study 1: apixaban 10-mg tablet [reference] versus oral solution, both administered PO; study 2: apixaban 5-mg oral solution PO [reference] versus oral solution via NGT flushed with either D5W or infant formula; study 3: apixaban 5-mg oral solution PO [reference] versus apixaban 5-mg oral solution via NGT with a nutritional supplement and versus crushed tablet suspended in D5W and administered via NGT). Point estimates and 90% CIs of the geometric mean ratios (GMRs; test/reference) were generated for Cmax and AUC. Adverse events were recorded throughout each study. Frel of the oral solution was 105% versus tablet, and Frel for oral solution via NGT with D5W flush, infant formula flush, nutritional supplement, and crushed tablet via NGT versus oral solution administration were 96.7%, 92.2%, 81.3%, and 95.1%, respectively. The 90% CIs of the GMRs of all AUCs met the bioequivalence criterion except that of the nutritional supplement (0.766-0.863). The corresponding GMRs for Cmax were 0.977, 0.953, 0.805, 0.682, and 0.884. For the solution via NGT flushed with D5W and for the crushed tablet, the 90% CIs of the Cmax GMRs met the bioequivalence criterion. Apixaban was well tolerated in all 3 studies; most adverse events were mild. Comparable Frel was observed for oral apixaban solution, tablet, NGT administration of solution flushed with D5W and infant formula, and NGT administration of crushed tablet suspension. Exposure was less when oral solution was administered via NGT with nutritional supplement. These results support several alternative methods of administering apixaban that may be useful in certain clinical situations. ClinicalTrials.gov identifiers: NCT02034565, NCT02034578, and NCT02034591. Copyright © 2015 The Authors. Published by Elsevier Inc. All rights reserved.

21 CFR 520.1044b - Gentamicin sulfate pig pump oral solution.

Code of Federal Regulations, 2010 CFR

2010-04-01

... 21 Food and Drugs 6 2010-04-01 2010-04-01 false Gentamicin sulfate pig pump oral solution. 520....1044b Gentamicin sulfate pig pump oral solution. (a) Specifications. Each milliliter of pig pump oral.... (d) Conditions of use—(1) Amount. Administer 1.15 milliliters of pig pump oral solution (5 milligrams...

21 CFR 520.1044b - Gentamicin sulfate pig pump oral solution.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 21 Food and Drugs 6 2012-04-01 2012-04-01 false Gentamicin sulfate pig pump oral solution. 520....1044b Gentamicin sulfate pig pump oral solution. (a) Specifications. Each milliliter of pig pump oral.... (d) Conditions of use—(1) Amount. Administer 1.15 milliliters of pig pump oral solution (5 milligrams...

21 CFR 520.1044b - Gentamicin sulfate pig pump oral solution.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 21 Food and Drugs 6 2014-04-01 2014-04-01 false Gentamicin sulfate pig pump oral solution. 520....1044b Gentamicin sulfate pig pump oral solution. (a) Specifications. Each milliliter of pig pump oral.... (d) Conditions of use—(1) Amount. Administer 1.15 milliliters of pig pump oral solution (5 milligrams...

21 CFR 520.1044b - Gentamicin sulfate pig pump oral solution.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 6 2011-04-01 2011-04-01 false Gentamicin sulfate pig pump oral solution. 520....1044b Gentamicin sulfate pig pump oral solution. (a) Specifications. Each milliliter of pig pump oral.... (d) Conditions of use—(1) Amount. Administer 1.15 milliliters of pig pump oral solution (5 milligrams...

21 CFR 520.1044b - Gentamicin sulfate pig pump oral solution.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 21 Food and Drugs 6 2013-04-01 2013-04-01 false Gentamicin sulfate pig pump oral solution. 520....1044b Gentamicin sulfate pig pump oral solution. (a) Specifications. Each milliliter of pig pump oral.... (d) Conditions of use—(1) Amount. Administer 1.15 milliliters of pig pump oral solution (5 milligrams...

Multiple crack detection in 3D using a stable XFEM and global optimization

NASA Astrophysics Data System (ADS)

Agathos, Konstantinos; Chatzi, Eleni; Bordas, Stéphane P. A.

2018-02-01

A numerical scheme is proposed for the detection of multiple cracks in three dimensional (3D) structures. The scheme is based on a variant of the extended finite element method (XFEM) and a hybrid optimizer solution. The proposed XFEM variant is particularly well-suited for the simulation of 3D fracture problems, and as such serves as an efficient solution to the so-called forward problem. A set of heuristic optimization algorithms are recombined into a multiscale optimization scheme. The introduced approach proves effective in tackling the complex inverse problem involved, where identification of multiple flaws is sought on the basis of sparse measurements collected near the structural boundary. The potential of the scheme is demonstrated through a set of numerical case studies of varying complexity.

Applications of Automation Methods for Nonlinear Fracture Test Analysis

NASA Technical Reports Server (NTRS)

Allen, Phillip A.; Wells, Douglas N.

2013-01-01

Using automated and standardized computer tools to calculate the pertinent test result values has several advantages such as: 1. allowing high-fidelity solutions to complex nonlinear phenomena that would be impractical to express in written equation form, 2. eliminating errors associated with the interpretation and programing of analysis procedures from the text of test standards, 3. lessening the need for expertise in the areas of solid mechanics, fracture mechanics, numerical methods, and/or finite element modeling, to achieve sound results, 4. and providing one computer tool and/or one set of solutions for all users for a more "standardized" answer. In summary, this approach allows a non-expert with rudimentary training to get the best practical solution based on the latest understanding with minimum difficulty.Other existing ASTM standards that cover complicated phenomena use standard computer programs: 1. ASTM C1340/C1340M-10- Standard Practice for Estimation of Heat Gain or Loss Through Ceilings Under Attics Containing Radiant Barriers by Use of a Computer Program 2. ASTM F 2815 - Standard Practice for Chemical Permeation through Protective Clothing Materials: Testing Data Analysis by Use of a Computer Program 3. ASTM E2807 - Standard Specification for 3D Imaging Data Exchange, Version 1.0 The verification, validation, and round-robin processes required of a computer tool closely parallel the methods that are used to ensure the solution validity for equations included in test standard. The use of automated analysis tools allows the creation and practical implementation of advanced fracture mechanics test standards that capture the physics of a nonlinear fracture mechanics problem without adding undue burden or expense to the user. The presented approach forms a bridge between the equation-based fracture testing standards of today and the next generation of standards solving complex problems through analysis automation.

No increase in small-solute transport in peritoneal dialysis patients treated without hypertonic glucose for fifty-four months.

PubMed

Pagniez, Dominique; Duhamel, Alain; Boulanger, Eric; Lessore de Sainte Foy, Celia; Beuscart, Jean-Baptiste

2017-08-31

Glucose is widely used as an osmotic agent in peritoneal dialysis (PD), but exerts untoward effects on the peritoneum. The potential protective effect of a reduced exposure to hypertonic glucose has never been investigated. The cohort of PD patients attending our center which tackled the challenge of a restricted use of hypertonic glucose solutions has been prospectively followed since 1992. Small-solute transport was assessed using an equivalent of the glucose peritoneal equilibration test after 6 months, and then every year. Study was stopped on July 1st, 2008, before use of biocompatible solutions. Repeated measures in patients treated with PD for 54 months were analyzed by using (1) the slopes of the linear regression for D 4 /D 0 ratios over time computed for each individual, and (2) a linear mixed model. In the study period, 44 patients were treated for a total of 2376 months, 2058 without hypertonic glucose. There was one episode of peritoneal infection every 18 patient-months. The mean of slopes of the linear regression for D 4 /D 0 ratios was found to be significantly positive (Student's test, p < .001) and the results of the mixed model reflected a similar significant increase for D 4 /D 0 ratios over time. These results reflected a significant decrease of small-solute transport. In this large series, minimizing the use of hypertonic glucose solutions was associated in patients on long term PD with an overall decrease of small-solute transport within 54 months, despite a high rate of peritoneal infection.

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

Han, Kee Sung; Rajput, Nav Nidhi; Persson, Kristin A.

Ferrocene (Fc) and N-(ferrocenylmethyl)-N,N-dimethyl-N-ethylammonium bistrifluoromethyl-sulfonimide (Fc1N112-TFSI) were dissolved in carbonate solvents and self-diffusion coefficients (D) of solutes and solvents were measured by {sup 1}H and {sup 19}F pulsed field gradient nuclear magnetic resonance (NMR) spectroscopy. The organic solvents were propylene carbonate (PC), ethyl methyl carbonate (EMC), and a ternary mixture that also includes ethylene carbonate (EC). Results from NMR studies over the temperature range of 0–50 °C and for various concentrations (0.25–1.7 M) of Fc1N112-TFSI are compared to values of D simulated with classical molecular dynamics (MD). The measured self-diffusion coefficients gradually decreased as the Fc1N112-TFSI concentration increased in allmore » solvents. Since TFSI{sup −} has fluoromethyl groups (CF{sub 3}), D{sub TFSI} could be measured separately and the values found are larger than those for D{sub Fc1N112} in all samples measured. The EC, PC, and EMC have the same D in the neat solvent mixture and when Fc is dissolved in EC/PC/EMC at a concentration of 0.2 M, probably due to the interactions between common carbonyl structures within EC, PC, and EMC. A difference in D (D{sub PC} < D{sub EC} < D{sub EMC}), and both a higher E{sub a} for translational motion and higher effective viscosity for PC in the mixture containing Fc1N112-TFSI reflect the interaction between PC and Fc1N112{sup +}, which is a relatively stronger interaction than that between Fc1N112{sup +} and other solvent species. In the EC/PC/EMC solution that is saturated with Fc1N112-TFSI, we find that D{sub PC} = D{sub EC} = D{sub EMC} and Fc1N112{sup +} and all components of the EC/PC/EMC solution have the same E{sub a} for translational motion, while the ratio D{sub EC/PC/EMC}/D{sub Fc1N112} is approximately 3. These results reflect the lack of available free volume for independent diffusion in the saturated solution. The Fc1N112{sup +} transference numbers lie around 0.4 and increase slightly as the temperature is increased in the PC and EMC solvents. The trends observed for D from simulations are in good agreement with experimental results and provide molecular level understanding of the solvation structure of Fc1N112-TFSI dissolved in EC/PC/EMC.« less

Precursor of transition to turbulence: spatiotemporal wave front.

PubMed

Bhaumik, S; Sengupta, T K

2014-04-01

To understand transition to turbulence via 3D disturbance growth, we report here results obtained from the solution of Navier-Stokes equation (NSE) to reproduce experimental results obtained by minimizing background disturbances and imposing deterministic excitation inside the shear layer. A similar approach was adopted in Sengupta and Bhaumik [Phys. Rev. Lett. 107, 154501 (2011)], where a route of transition from receptivity to fully developed turbulent stage was explained for 2D flow in terms of the spatio-temporal wave-front (STWF). The STWF was identified as the unit process of 2D turbulence creation for low amplitude wall excitation. Theoretical prediction of STWF for boundary layer was established earlier in Sengupta, Rao, and Venkatasubbaiah [Phys. Rev. Lett. 96, 224504 (2006)] from the Orr-Sommerfeld equation as due to spatiotemporal instability. Here, the same unit process of the STWF during transition is shown to be present for 3D disturbance field from the solution of governing NSE.

A Parallel Implicit Reconstructed Discontinuous Galerkin Method for Compressible Flows on Hybrid Grids

NASA Astrophysics Data System (ADS)

Xia, Yidong

The objective this work is to develop a parallel, implicit reconstructed discontinuous Galerkin (RDG) method using Taylor basis for the solution of the compressible Navier-Stokes equations on 3D hybrid grids. This third-order accurate RDG method is based on a hierarchical weighed essentially non- oscillatory reconstruction scheme, termed as HWENO(P1P 2) to indicate that a quadratic polynomial solution is obtained from the underlying linear polynomial DG solution via a hierarchical WENO reconstruction. The HWENO(P1P2) is designed not only to enhance the accuracy of the underlying DG(P1) method but also to ensure non-linear stability of the RDG method. In this reconstruction scheme, a quadratic polynomial (P2) solution is first reconstructed using a least-squares approach from the underlying linear (P1) discontinuous Galerkin solution. The final quadratic solution is then obtained using a Hermite WENO reconstruction, which is necessary to ensure the linear stability of the RDG method on 3D unstructured grids. The first derivatives of the quadratic polynomial solution are then reconstructed using a WENO reconstruction in order to eliminate spurious oscillations in the vicinity of strong discontinuities, thus ensuring the non-linear stability of the RDG method. The parallelization in the RDG method is based on a message passing interface (MPI) programming paradigm, where the METIS library is used for the partitioning of a mesh into subdomain meshes of approximately the same size. Both multi-stage explicit Runge-Kutta and simple implicit backward Euler methods are implemented for time advancement in the RDG method. In the implicit method, three approaches: analytical differentiation, divided differencing (DD), and automatic differentiation (AD) are developed and implemented to obtain the resulting flux Jacobian matrices. The automatic differentiation is a set of techniques based on the mechanical application of the chain rule to obtain derivatives of a function given as a computer program. By using an AD tool, the manpower can be significantly reduced for deriving the flux Jacobians, which can be quite complicated, tedious, and error-prone if done by hand or symbolic arithmetic software, depending on the complexity of the numerical flux scheme. In addition, the workload for code maintenance can also be largely reduced in case the underlying flux scheme is updated. The approximate system of linear equations arising from the Newton linearization is solved by the general minimum residual (GMRES) algorithm with lower-upper symmetric gauss-seidel (LUSGS) preconditioning. This GMRES+LU-SGS linear solver is the most robust and efficient for implicit time integration of the discretized Navier-Stokes equations when the AD-based flux Jacobians are provided other than the other two approaches. The developed HWENO(P1P2) method is used to compute a variety of well-documented compressible inviscid and viscous flow test cases on 3D hybrid grids, including some standard benchmark test cases such as the Sod shock tube, flow past a circular cylinder, and laminar flow past a at plate. The computed solutions are compared with either analytical solutions or experimental data, if available to assess the accuracy of the HWENO(P 1P2) method. Numerical results demonstrate that the HWENO(P 1P2) method is able to not only enhance the accuracy of the underlying HWENO(P1) method, but also ensure the linear and non-linear stability at the presence of strong discontinuities. An extensive study of grid convergence analysis on various types of elements: tetrahedron, prism, hexahedron, and hybrid prism/hexahedron, for a number of test cases indicates that the developed HWENO(P1P2) method is able to achieve the designed third-order accuracy of spatial convergence for smooth inviscid flows: one order higher than the underlying second-order DG(P1) method without significant increase in computing costs and storage requirements. The performance of the the developed GMRES+LU-SGS implicit method is compared with the multi-stage Runge-Kutta time stepping scheme for a number of test cases in terms of the timestep and CPU time. Numerical results indicate that the overall performance of the implicit method with AD-based Jacobians is order of magnitude better than the its explicit counterpart. Finally, a set of parallel scaling tests for both explicit and implicit methods is conducted on North Carolina State University's ARC cluster, demonstrating almost an ideal scalability of the RDG method. (Abstract shortened by UMI.)

Can spin-up go down in a Stern-Gerlach device? The propagator approach to Stern-Gerlach wavepacket dynamics

NASA Astrophysics Data System (ADS)

Hsu, Bailey; van Huele, Jean-Francois

2009-10-01

The Stern-Gerlach effect (SGE) is iconic for visualizing spin. We analyze the evolution of atomic wavepackets by constructing exact solutions using propagators in SGE field configurations in different approximations. We contrast our results with the standard presentation of the SGE in textbooks and literature and illustrate with visual animations in 2D and 3D.

Soft-Template Construction of 3D Macroporous Polypyrrole Scaffolds.

PubMed

Liu, Shaohua; Wang, Faxing; Dong, Renhao; Zhang, Tao; Zhang, Jian; Zheng, Zhikun; Mai, Yiyong; Feng, Xinliang

2017-04-01

A bottom-up approach toward 3D hierarchical macroporous polypyrrole aerogels is demonstrated via soft template-directed synthesis and self-assembly of ultrathin polypyrrole nanosheets in solution, which present interconnected macropores, ultrathin walls, and large specific surface areas, thereby exhibiting a high capacity, satisfactory rate capability, and excellent cycling stability for Na-ion storage. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Development of a Vorticity-Velocity Navier-Stokes Formulation for the Study of Compressibility Effects on Dynamic Stall

NASA Technical Reports Server (NTRS)

Ghia, K. N.; Ghia, U.

1996-01-01

The first major area of this study was to develop a vorticity-velocity formulation and numerical solution algorithms suitable for the analyses of incompressible as well as low-to- moderate-speed compressible flows. Research performed towards contributing to the determination of the appropriate vorticity and dilation creation boundary conditions suggested to temporarily set aside this approach and use a primitive-variable approach other than the pseudo-compressibility approach used. The second major area of study was initiated to comprehensively examine the INS-2D and INS-3D programs from the point of view of boundary conditions. The research carried out was documented in the form of two technical papers which are included in Appendices A and B; the boundary-condition related issues for INS-3D are briefly mentioned.

A Coupling Strategy of FEM and BEM for the Solution of a 3D Industrial Crack Problem

NASA Astrophysics Data System (ADS)

Kouitat Njiwa, Richard; Taha Niane, Ngadia; Frey, Jeremy; Schwartz, Martin; Bristiel, Philippe

2015-03-01

Analyzing crack stability in an industrial context is challenging due to the geometry of the structure. The finite element method is effective for defect-free problems. The boundary element method is effective for problems in simple geometries with singularities. We present a strategy that takes advantage of both approaches. Within the iterative solution procedure, the FEM solves a defect-free problem over the structure while the BEM solves the crack problem over a fictitious domain with simple geometry. The effectiveness of the approach is demonstrated on some simple examples which allow comparison with literature results and on an industrial problem.

The effect of low-GDP solution on ultrafiltration and solute transport in continuous ambulatory peritoneal dialysis patients.

PubMed

Cho, Kyu-Hyang; Do, Jun-Young; Park, Jong-Won; Yoon, Kyung-Woo; Kim, Yong-Lim

2013-01-01

Several studies have reported benefits for human peritoneal mesothelial cell function of a neutral-pH dialysate low in glucose degradation products (GDPs). However, the effects of low-GDP solution on ultrafiltration (UF), transport of solutes, and control of body water remain elusive. We therefore investigated the effect of low-GDP solution on UF, solute transport, and control of body water. Among 79 new continuous ambulatory peritoneal dialysis (CAPD) patients, 60 completed a 12-month protocol (28 in a lactate-based high-GDP solution group, 32 in a lactate-based low-GDP solution group). Clinical indices--including 24-hour UF volume (UFV), 24-hour urine volume (UV), residual renal function, and dialysis adequacy--were measured at months 1, 6, and 12. At months 1, 6, and 12, UFV, glucose absorption, 4-hour dialysate-to-plasma (D/P) creatinine, and 1-hour D/P Na(+) were assessed during a modified 4.25% peritoneal equilibration test (PET). Body composition by bioelectric impedance analysis was measured at months 1 and 12 in 26 CAPD patients. Daily UFV was lower in the low-GDP group. Despite similar solute transport and aquaporin function, the low-GDP group also showed lower UFV and higher glucose absorption during the PET. Factors associated with UFV during the PET were lactate-based high-GDP solution and 1-hour D/P Na(+). No differences in volume status and obesity at month 12 were observed, and improvements in hypervolemia were equal in both groups. Compared with the high-GDP group, the low-GDP group had a lower UFV during a PET and a lower daily UFV during the first year after peritoneal dialysis initiation. Although the low-GDP group had a lower daily UFV, no difficulties in controlling edema were encountered.

Determination of the unsulfonated color concentration from D&C Yellow No. 10 by the derivative spectrophotometry

NASA Astrophysics Data System (ADS)

Berdie, A. D.; Jitian, S.

2018-01-01

The method that we used is based on the measurement of the first derivative of the mixture of the two colorants at the wavelength for which one of them has the first derivative equal to zero. The Code of Federal Regulations (21 CFR 74.1710) specifies for D&C Yellow No. 10 the maximum permitted levels of an unsulfonated subsidiary color and of diethyl ether-soluble matter other than that specified. In the proposed method a color additive sample is dissolved in water and the unsulfonated subsidiary color are extracted from this solution with dichloromethane. The analysts in dichloromethane solution are determined by spectrophotometry. The unsulfonated subsidiary colors determined are: - D&C Yellow No. 11 [2-(2-Quinolinyl)-1H-indene-1,3(2H)-dione] (Y11), from which D&C Yellow No. 10 is manufactured by sulfonating and - 1,5-Naphthyridinequinophthalone (1,5-NQ). Another compound soluble in water and dichloromethane (which I called S) is present in dichloromethane solution after extraction together with the other two colors and can affect the correct determination of the concentrations. The dichloromethane-soluble matter other than specified is a mixture consisting mostly of chlorinated derivatives of the unsulfonated subsidiary color. Because the S color is present both in aqueous and in dichloromethane solutions, the spectra of calibration solutions should be corrected. The applied correction does not affect the determination of the unsulfonated subsidiary colors concentrations. D&C Yellow No. 11 and 1,5-NQ are used as standard for unsulfonated subsidiary colors.

Normal-Gamma-Bernoulli Peak Detection for Analysis of Comprehensive Two-Dimensional Gas Chromatography Mass Spectrometry Data.

PubMed

Kim, Seongho; Jang, Hyejeong; Koo, Imhoi; Lee, Joohyoung; Zhang, Xiang

2017-01-01

Compared to other analytical platforms, comprehensive two-dimensional gas chromatography coupled with mass spectrometry (GC×GC-MS) has much increased separation power for analysis of complex samples and thus is increasingly used in metabolomics for biomarker discovery. However, accurate peak detection remains a bottleneck for wide applications of GC×GC-MS. Therefore, the normal-exponential-Bernoulli (NEB) model is generalized by gamma distribution and a new peak detection algorithm using the normal-gamma-Bernoulli (NGB) model is developed. Unlike the NEB model, the NGB model has no closed-form analytical solution, hampering its practical use in peak detection. To circumvent this difficulty, three numerical approaches, which are fast Fourier transform (FFT), the first-order and the second-order delta methods (D1 and D2), are introduced. The applications to simulated data and two real GC×GC-MS data sets show that the NGB-D1 method performs the best in terms of both computational expense and peak detection performance.

The Space-Time Conservation Element and Solution Element Method-A New High-Resolution and Genuinely Multidimensional Paradigm for Solving Conservation Laws. 2; Numerical Simulation of Shock Waves and Contact Discontinuities

NASA Technical Reports Server (NTRS)

Wang, Xiao-Yen; Chow, Chuen-Yen; Chang, Sin-Chung

1998-01-01

Without resorting to special treatment for each individual test case, the 1D and 2D CE/SE shock-capturing schemes described previously (in Part I) are used to simulate flows involving phenomena such as shock waves, contact discontinuities, expansion waves and their interactions. Five 1D and six 2D problems are considered to examine the capability and robustness of these schemes. Despite their simple logical structures and low computational cost (for the 2D CE/SE shock-capturing scheme, the CPU time is about 2 micro-secs per mesh point per marching step on a Cray C90 machine), the numerical results, when compared with experimental data, exact solutions or numerical solutions by other methods, indicate that these schemes can accurately resolve shock and contact discontinuities consistently.

On two parabolic systems: Convergence and blowup

NASA Astrophysics Data System (ADS)

Huang, Yamin

1998-12-01

This dissertation studies two parabolic systems. It consists of two parts. In part one (chapter one), we prove a convergence result, namely, the solution (AK,/ BK) of a system of chemical diffusion-reaction equations (with reaction rate K) converges to the solution (A, B) of a diffusion- instantaneous-reaction equation. To prove our main result, we use some L1 and L2 'energy' estimates and a compactness result due to Aubin (1). As a by-product we also prove that as K approaches infinity, the limit solution exhibits phase separation between A and B. In part two (chapter two), we study the blowup rate for a system of heat equations ut=/Delta u,/ vt=/Delta v in a bounded domain Ωtimes(0,T) coupled in the nonlinear Neumann boundary conditions [/partial u/over/partial n]=vp,/ [/partial v/over/partial n]=uq on ∂Omega×[ 0,T), where p>0,/ q>0,/ pq>1 and n is the exterior normal vector on ∂Omega. Under certain assumptions, we establish exact blowup rate which generalizes the corresponding results of some authors' recent work including Deng (2), Deng-Fila-Levine (3) and Hu-Yin (4). ftn (1) J. P. A scUBIN, Un theoreme de compacite, C. R. Acad. Sci., 256(1963), pp. 5042-5044. (2) K. D scENG, Blow-up rates for parabolic systems, Z. Angew. Math. Phys., 47(1996), No. 1, pp. 132-143. (3) K. D scENG, M. F scILA AND H. A. L scEVINE, On critical exponents for a system of heat equations coupled in the boundary conditions, Acta Math. Univ. Comenian. (N.S.), 36(1994), No. 2, pp. 169-192. (4) B. H scU scAND H. M. Y scIN, The profile near blowup time for solutions of the heat equation with a nonlinear boundary condition, Trans. Amer. Math. Soc., 346(1994), pp. 117-135.

The 2DX robot: a membrane protein 2D crystallization Swiss Army knife.

PubMed

Iacovache, Ioan; Biasini, Marco; Kowal, Julia; Kukulski, Wanda; Chami, Mohamed; van der Goot, F Gisou; Engel, Andreas; Rémigy, Hervé-W

2010-03-01

Among the state-of-the-art techniques that provide experimental information at atomic scale for membrane proteins, electron crystallography, atomic force microscopy and solid state NMR make use of two-dimensional crystals. We present a cyclodextrin-driven method for detergent removal implemented in a fully automated robot. The kinetics of the reconstitution processes is precisely controlled, because the detergent complexation by cyclodextrin is of stoichiometric nature. The method requires smaller volumes and lower protein concentrations than established 2D crystallization methods, making it possible to explore more conditions with the same amount of protein. The method yielded highly ordered 2D crystals diffracting to high resolution from the pore-forming toxin Aeromonas hydrophila aerolysin (2.9A), the plant aquaporin SoPIP2;1 (3.1A) and the human aquaporin-8 (hAQP8; 3.3A). This new method outperforms traditional 2D crystallization approaches in terms of accuracy, flexibility, throughput, and allows the usage of detergents having low critical micelle concentration (CMC), which stabilize the structure of membrane proteins in solution. (c) 2009 Elsevier Inc. All rights reserved.

A hybrid structured-unstructured grid method for unsteady turbomachinery flow computations

NASA Technical Reports Server (NTRS)

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

1993-01-01

A hybrid grid technique for the solution of 2D, unsteady flows is developed. This technique is capable of handling complex, multiple component geometries in relative motion, such as those encountered in turbomachinery. The numerical approach utilizes a mixed structured-unstructured zonal grid topology along with modeling equations and solution methods that are most appropriate in the individual domains, therefore combining the advantages of both structured and unstructured grid techniques.

Pareto joint inversion of 2D magnetotelluric and gravity data

NASA Astrophysics Data System (ADS)

Miernik, Katarzyna; Bogacz, Adrian; Kozubal, Adam; Danek, Tomasz; Wojdyła, Marek

2015-04-01

In this contribution, the first results of the "Innovative technology of petrophysical parameters estimation of geological media using joint inversion algorithms" project were described. At this stage of the development, Pareto joint inversion scheme for 2D MT and gravity data was used. Additionally, seismic data were provided to set some constrains for the inversion. Sharp Boundary Interface(SBI) approach and description model with set of polygons were used to limit the dimensionality of the solution space. The main engine was based on modified Particle Swarm Optimization(PSO). This algorithm was properly adapted to handle two or more target function at once. Additional algorithm was used to eliminate non- realistic solution proposals. Because PSO is a method of stochastic global optimization, it requires a lot of proposals to be evaluated to find a single Pareto solution and then compose a Pareto front. To optimize this stage parallel computing was used for both inversion engine and 2D MT forward solver. There are many advantages of proposed solution of joint inversion problems. First of all, Pareto scheme eliminates cumbersome rescaling of the target functions, that can highly affect the final solution. Secondly, the whole set of solution is created in one optimization run, providing a choice of the final solution. This choice can be based off qualitative data, that are usually very hard to be incorporated into the regular inversion schema. SBI parameterisation not only limits the problem of dimensionality, but also makes constraining of the solution easier. At this stage of work, decision to test the approach using MT and gravity data was made, because this combination is often used in practice. It is important to mention, that the general solution is not limited to this two methods and it is flexible enough to be used with more than two sources of data. Presented results were obtained for synthetic models, imitating real geological conditions, where interesting density distributions are relatively shallow and resistivity changes are related to deeper parts. This kind of conditions are well suited for joint inversion of MT and gravity data. In the next stage of the solution development of further code optimization and extensive tests for real data will be realized. Presented work was supported by Polish National Centre for Research and Development under the contract number POIG.01.04.00-12-279/13

(H, Li)Br and LiOH Solvation Bonding Dynamics: Molecular Nonbond Interactions and Solute Extraordinary Capabilities.

PubMed

Sun, Chang Q; Chen, Jiasheng; Gong, Yinyan; Zhang, Xi; Huang, Yongli

2018-01-25

We resolved the O:H-O bond transition from the mode of ordinary water to its hydration in terms of its phonon stiffness (vibration frequency shift Δω), order of fluctuation (line width), and number fraction (phonon abundance), f x (C) = N hyd /N total . The f x (C) follows f H (C) = 0, f Li (C) ∝ f OH (C) ∝ C, and f Br (C) ∝ 1 - exp(-C/C 0 ) toward saturation with C being the solute concentration. The invariant df x (C)/dC suggests that the solute forms a constantly sized hydration droplet without responding to interference of other ions because its hydrating H 2 O dipoles fully screen its electric field. However, the number inadequacy of the highly ordered hydration H 2 O dipoles partially screens the large Br - . The Br - then interacts repulsively with other Br - anions, which weakens its electric field and the f Br (C) approaches saturation at higher solute concentration. The consistency in the concentration trend of the f LiBr (C), the Jones-Dole viscosity η(C), and the surface stress of LiBr solution clarifies their common origin of ionic polarization. The resultant energy of the solvent H-O exothermic elongation by O: ⇔ :O repulsion and the solute H-O endothermic contraction by bond-order deficiency heats up the LiOH solution. An estimation of at least 0.15 eV (160% of the O:H cohesive energy of 0.1 eV) suggests that the H-O elongation is the main source heating up the solution, while the molecular motion, structure fluctuation, or even evaporation dissipates energy caped at 0.1 eV.

Crystal and NMR Structures of a Peptidomimetic β-Turn That Provides Facile Synthesis of 13-Membered Cyclic Tetrapeptides.

PubMed

Cameron, Alan J; Squire, Christopher J; Edwards, Patrick J B; Harjes, Elena; Sarojini, Vijayalekshmi

2017-12-14

Herein we report the unique conformations adopted by linear and cyclic tetrapeptides (CTPs) containing 2-aminobenzoic acid (2-Abz) in solution and as single crystals. The crystal structure of the linear tetrapeptide H 2 N-d-Leu-d-Phe-2-Abz-d-Ala-COOH (1) reveals a novel planar peptidomimetic β-turn stabilized by three hydrogen bonds and is in agreement with its NMR structure in solution. While CTPs are often synthetically inaccessible or cyclize in poor yield, both 1 and its N-Me-d-Phe analogue (2) adopt pseudo-cyclic frameworks enabling near quantitative conversion to the corresponding CTPs 3 and 4. The crystal structure of the N-methylated peptide (4) is the first reported for a CTP containing 2-Abz and reveals a distinctly planar 13-membered ring, which is also evident in solution. The N-methylation of d-Phe results in a peptide bond inversion compared to the conformation of 3 in solution. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

The impact of H2O2 and the role of mineralization in biodegradation or ecotoxicity assessment of advanced oxidation processes

NASA Astrophysics Data System (ADS)

Sági, Gyuri; Bezsenyi, Anikó; Kovács, Krisztina; Klátyik, Szandra; Darvas, Béla; Székács, András; Wojnárovits, László; Takács, Erzsébet

2018-03-01

AOP are in the focus of interest as a result of their high efficiency in persistent organic pollutant removal. In the vast majority of experiments targeting quantification of changes in biodegradability or toxicity, conclusions are drawn by a simple comparison of solutions obtained at different stages of the oxidation. These results do not express properly the toxic potential or biodegradability of distinctive product groups, due to performing investigations without taking into account the decrease of organic content caused by mineralization. Moreover, the presence of H2O2 is very often also neglected, although it usually exerts strong interfering effects in the analytical methods applied routinely. The aim of present study was to draw attention towards these effects. In this work, the H2O2 content was removed by catalytic decomposition with MnO2, while exposure to equal pollutant concentrations was achieved by setting the solutions to equal COD or TOC values. Results obtained in such way (biological approach) have been compared to data obtained by neglecting both factors (technological approach). Biodegradation and ecotoxicity experiments were performed on the example of 0.1 mmol dm-3 sulfamethoxazole solutions oxidized during gamma irradiation. Significant differences were evidenced between the two approaches. Technological approach indicted only moderate transformation to bioavailable substances (BOD5 COD-1 = 0.33), while the biological approach referred to ready biodegradability (0.82). Ecotoxicity assessment performed with Vibrio fischeri bacteria demonstrated differences not only in the extent but also in the tendency of inhibition changes. In order to make reliable ecotoxicity assays, the H2O2 concentrations should be reduced to at least 0.05 mmol dm-3 in V. fischeri and P. subcapitata experiments, while, practically complete removal is needed in case of D. magna. In BOD measurements performed by manometric techniques, reducing the H2O2 concentration to at least 0.05 mmol dm-3 is also recommended.

Compact Q-balls in the complex signum-Gordon model

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

Arodz, H.; Lis, J.

2008-05-15

We discuss Q-balls in the complex signum-Gordon model in d-dimensional space for d=1, 2, 3. The Q-balls have strictly finite size. Their total energy is a powerlike function of the conserved U(1) charge with the exponent equal to (d+2)(d+3){sup -1}. In the cases d=1 and d=3 explicit analytic solutions are presented.

Elementary kinematical model of thermal diffusion in liquids and gases.

PubMed

Brenner, Howard

2006-09-01

An elementary hydrodynamic and Brownian motion model of the thermal diffusivity D(T) of a restricted class of binary liquid mixtures, previously proposed by the author, is given a more transparent derivation than originally, exposing thereby the strictly kinematic-hydrodynamic nature of an important class of thermodiffusion separation phenomena. Moreover, it is argued that the solvent's thermometric diffusivity alpha appearing in that theory as one of the two fundamental parameters governing D(T) should be replaced by the solvent's (isothermal) self-diffusivity D(S). In addition, a corrective multiplier of O(1) is inserted to reflect the general physicochemical noninertness of the solute relative to the solvent, thus enhancing the applicability of the resulting formula D(T)=lambdaD(S)beta to "nonideal" solutions. Here, beta is the solvent's thermal expansivity and lambda is a term of O(1), insensitive to the physicochemical nature of the solute (thus rendering D(T) primarily dependent upon only the properties of the solvent). This formula is, on the basis of its derivation, presumably valid only under certain idealized, albeit well-defined, circumstances. This occurs when the solute molecules are: (i) large compared with those of the solvent; and (ii) present only in small proportions relative to those of the solvent. When the solute is physicochemically inert, it is expected that lambda=1. When these conditions are met, the resulting thermal diffusivity of the mixture is, in theory, independent of any and all properties of the solute. Moreover, because beta is algebraically signed, the thermal diffusivity can either by positive or negative, according as the solvent expands or contracts upon being heated. This formula for D(T) is compared with available experimental data for selected binary liquid mixtures. Reasonable agreement is found in almost all circumstances with lambda near unity, the more so the higher the temperature, especially when the solute-solvent mixture properties closely approximate those where agreement would be expected and conversely. Finally, it is pointed out that for the restricted circumstances described, the formula D(T)=lambdaD(S)beta is equally credible for gases. Here, based on gas-kinetic theory, it is possible to furnish the theoretical value of lambda. Overall, while spanning a range of about five orders of magnitude, the D(T) values given by this elementary formula are shown to apply with reasonable accuracy to: (i) liquids (including circumstances for which D(T) is negative) as well as gases; (ii) all combinations of solvents and solutes tested (the latter including, for example, polymer molecules and metallic colloidal particles); and (iii) all sizes of solute molecules, from angstroms to submicron.

A multiscale 3D finite element analysis of fluid/solute transport in mechanically loaded bone

PubMed Central

Fan, Lixia; Pei, Shaopeng; Lucas Lu, X; Wang, Liyun

2016-01-01

The transport of fluid, nutrients, and signaling molecules in the bone lacunar–canalicular system (LCS) is critical for osteocyte survival and function. We have applied the fluorescence recovery after photobleaching (FRAP) approach to quantify load-induced fluid and solute transport in the LCS in situ, but the measurements were limited to cortical regions 30–50 μm underneath the periosteum due to the constrains of laser penetration. With this work, we aimed to expand our understanding of load-induced fluid and solute transport in both trabecular and cortical bone using a multiscaled image-based finite element analysis (FEA) approach. An intact murine tibia was first re-constructed from microCT images into a three-dimensional (3D) linear elastic FEA model, and the matrix deformations at various locations were calculated under axial loading. A segment of the above 3D model was then imported to the biphasic poroelasticity analysis platform (FEBio) to predict load-induced fluid pressure fields, and interstitial solute/fluid flows through LCS in both cortical and trabecular regions. Further, secondary flow effects such as the shear stress and/or drag force acting on osteocytes, the presumed mechano-sensors in bone, were derived using the previously developed ultrastructural model of Brinkman flow in the canaliculi. The material properties assumed in the FEA models were validated against previously obtained strain and FRAP transport data measured on the cortical cortex. Our results demonstrated the feasibility of this computational approach in estimating the fluid flux in the LCS and the cellular stimulation forces (shear and drag forces) for osteocytes in any cortical and trabecular bone locations, allowing further studies of how the activation of osteocytes correlates with in vivo functional bone formation. The study provides a promising platform to reveal potential cellular mechanisms underlying the anabolic power of exercises and physical activities in treating patients with skeletal deficiencies. PMID:27722020

A comparison of the product formation induced by ultrasonic waves and gamma-rays in aqueous D-glucose solution.

PubMed

Heusinger, H

1987-08-01

The oxidation products obtained in aerated, aqueous alpha-D-glucose solutions after irradiation with ultrasonic waves and gamma-rays were compared. Separation and identification were performed by gas chromatography/mass spectrometry and three methods for the derivatization of the products were used: (1) trimethylsilylation of the OH groups; (2) methoximation of the carbonyl groups followed by trimethylsilylation of the OH groups; (3) reduction of the carbonyl and carboxyl groups to alcohols by sodium borodeuteride, followed by trimethylsilylation of the OH groups. When using ultrasound and gamma-irradiation identical products were observed: D-glucono-1,4-lactone, D-glucono-1,5-lactone, D-arabino-hexos-2-ulose, D-ribo-hexos-3-ulose, D-xylo-hexos-4-ulose, D-xylo-hexos-5-ulose, D-glucohexodialdose and arabino-1,4-lactone. From the results it was concluded that in ultrasound and gamma-irradiation the same primary species and consecutive reactions are involved in product formation.

Momentum fractionation on superstrata

DOE PAGES

Bena, Iosif; Martinec, Emil; Turton, David; ...

2016-05-11

Superstrata are bound states in string theory that carry D1, D5, and momentum charges, and whose supergravity descriptions are parameterized by arbitrary functions of (at least) two variables. In the D1-D5 CFT, typical three-charge states reside in highdegree twisted sectors, and their momentum charge is carried by modes that individually have fractional momentum. Understanding this momentum fractionation holographically is crucial for understanding typical black-hole microstates in this system. We use solution-generating techniques to add momentum to a multi-wound supertube and thereby construct the first examples of asymptotically-flat superstrata. The resulting supergravity solutions are horizonless and smooth up to well-understood orbifoldmore » singularities. Upon taking the AdS3 decoupling limit, our solutions are dual to CFT states with momentum fractionation. We give a precise proposal for these dual CFT states. Lastly, our construction establishes the very nontrivial fact that large classes of CFT states with momentum fractionation can be realized in the bulk as smooth horizonless supergravity solutions.« less

Can we predict uranium bioavailability based on soil parameters? Part 1: effect of soil parameters on soil solution uranium concentration.

PubMed

Vandenhove, H; Van Hees, M; Wouters, K; Wannijn, J

2007-01-01

Present study aims to quantify the influence of soil parameters on soil solution uranium concentration for (238)U spiked soils. Eighteen soils collected under pasture were selected such that they covered a wide range for those parameters hypothesised as being potentially important in determining U sorption. Maximum soil solution uranium concentrations were observed at alkaline pH, high inorganic carbon content and low cation exchange capacity, organic matter content, clay content, amorphous Fe and phosphate levels. Except for the significant correlation between the solid-liquid distribution coefficients (K(d), L kg(-1)) and the organic matter content (R(2)=0.70) and amorphous Fe content (R(2)=0.63), there was no single soil parameter significantly explaining the soil solution uranium concentration (which varied 100-fold). Above pH=6, log(K(d)) was linearly related with pH [log(K(d))=-1.18 pH+10.8, R(2)=0.65]. Multiple linear regression analysis did result in improved predictions of the soil solution uranium concentration but the model was complex.

Evaluation of various modelling approaches in flood routing simulation and flood area mapping

NASA Astrophysics Data System (ADS)

Papaioannou, George; Loukas, Athanasios; Vasiliades, Lampros; Aronica, Giuseppe

2016-04-01

An essential process of flood hazard analysis and mapping is the floodplain modelling. The selection of the modelling approach, especially, in complex riverine topographies such as urban and suburban areas, and ungauged watersheds may affect the accuracy of the outcomes in terms of flood depths and flood inundation area. In this study, a sensitivity analysis implemented using several hydraulic-hydrodynamic modelling approaches (1D, 2D, 1D/2D) and the effect of modelling approach on flood modelling and flood mapping was investigated. The digital terrain model (DTMs) used in this study was generated from Terrestrial Laser Scanning (TLS) point cloud data. The modelling approaches included 1-dimensional hydraulic-hydrodynamic models (1D), 2-dimensional hydraulic-hydrodynamic models (2D) and the coupled 1D/2D. The 1D hydraulic-hydrodynamic models used were: HECRAS, MIKE11, LISFLOOD, XPSTORM. The 2D hydraulic-hydrodynamic models used were: MIKE21, MIKE21FM, HECRAS (2D), XPSTORM, LISFLOOD and FLO2d. The coupled 1D/2D models employed were: HECRAS(1D/2D), MIKE11/MIKE21(MIKE FLOOD platform), MIKE11/MIKE21 FM(MIKE FLOOD platform), XPSTORM(1D/2D). The validation process of flood extent achieved with the use of 2x2 contingency tables between simulated and observed flooded area for an extreme historical flash flood event. The skill score Critical Success Index was used in the validation process. The modelling approaches have also been evaluated for simulation time and requested computing power. The methodology has been implemented in a suburban ungauged watershed of Xerias river at Volos-Greece. The results of the analysis indicate the necessity of sensitivity analysis application with the use of different hydraulic-hydrodynamic modelling approaches especially for areas with complex terrain.

D-Galacturonic acid as a highly reactive compound in nonenzymatic browning. 1. Formation of browning active degradation products.

PubMed

Bornik, Maria-Anna; Kroh, Lothar W

2013-04-10

Thermal treatment of an aqueous solution of D-galacturonic acid at pH 3, 5, and 8 led to rapid browning of the solution and to the formation of carbocyclic compounds such as reductic acid (2,3-dihydroxy-2-cyclopenten-1-one), DHCP (4,5-dihydroxy-2-cyclopenten-1-one), and furan-2-carbaldehyde, as degradation products in weak acidic solution. Studies on their formation revealed 2-ketoglutaraldehyde as their common key intermediate. Norfuraneol (4-hydroxy-5-methyl-3-(2H)-furanone) is a typical alkaline degradation product and formed after isomerization. Further model studies revealed reductic acid as an important and more browning active compound than furan-2-carbaldehyde, which led to a red color of the model solution. This red-brown color is also characteristic of thermally treated uronic acid solutions.

Modeling Soft Tissue Damage and Failure Using a Combined Particle/Continuum Approach.

PubMed

Rausch, M K; Karniadakis, G E; Humphrey, J D

2017-02-01

Biological soft tissues experience damage and failure as a result of injury, disease, or simply age; examples include torn ligaments and arterial dissections. Given the complexity of tissue geometry and material behavior, computational models are often essential for studying both damage and failure. Yet, because of the need to account for discontinuous phenomena such as crazing, tearing, and rupturing, continuum methods are limited. Therefore, we model soft tissue damage and failure using a particle/continuum approach. Specifically, we combine continuum damage theory with Smoothed Particle Hydrodynamics (SPH). Because SPH is a meshless particle method, and particle connectivity is determined solely through a neighbor list, discontinuities can be readily modeled by modifying this list. We show, for the first time, that an anisotropic hyperelastic constitutive model commonly employed for modeling soft tissue can be conveniently implemented within a SPH framework and that SPH results show excellent agreement with analytical solutions for uniaxial and biaxial extension as well as finite element solutions for clamped uniaxial extension in 2D and 3D. We further develop a simple algorithm that automatically detects damaged particles and disconnects the spatial domain along rupture lines in 2D and rupture surfaces in 3D. We demonstrate the utility of this approach by simulating damage and failure under clamped uniaxial extension and in a peeling experiment of virtual soft tissue samples. In conclusion, SPH in combination with continuum damage theory may provide an accurate and efficient framework for modeling damage and failure in soft tissues.

Modeling Soft Tissue Damage and Failure Using a Combined Particle/Continuum Approach

PubMed Central

Rausch, M. K.; Karniadakis, G. E.; Humphrey, J. D.

2016-01-01

Biological soft tissues experience damage and failure as a result of injury, disease, or simply age; examples include torn ligaments and arterial dissections. Given the complexity of tissue geometry and material behavior, computational models are often essential for studying both damage and failure. Yet, because of the need to account for discontinuous phenomena such as crazing, tearing, and rupturing, continuum methods are limited. Therefore, we model soft tissue damage and failure using a particle/continuum approach. Specifically, we combine continuum damage theory with Smoothed Particle Hydrodynamics (SPH). Because SPH is a meshless particle method, and particle connectivity is determined solely through a neighbor list, discontinuities can be readily modeled by modifying this list. We show, for the first time, that an anisotropic hyperelastic constitutive model commonly employed for modeling soft tissue can be conveniently implemented within a SPH framework and that SPH results show excellent agreement with analytical solutions for uniaxial and biaxial extension as well as finite element solutions for clamped uniaxial extension in 2D and 3D. We further develop a simple algorithm that automatically detects damaged particles and disconnects the spatial domain along rupture lines in 2D and rupture surfaces in 3D. We demonstrate the utility of this approach by simulating damage and failure under clamped uniaxial extension and in a peeling experiment of virtual soft tissue samples. In conclusion, SPH in combination with continuum damage theory may provide an accurate and efficient framework for modeling damage and failure in soft tissues. PMID:27538848

One-dimensional barcode reading: an information theoretic approach

NASA Astrophysics Data System (ADS)

Houni, Karim; Sawaya, Wadih; Delignon, Yves

2008-03-01

In the convergence context of identification technology and information-data transmission, the barcode found its place as the simplest and the most pervasive solution for new uses, especially within mobile commerce, bringing youth to this long-lived technology. From a communication theory point of view, a barcode is a singular coding based on a graphical representation of the information to be transmitted. We present an information theoretic approach for 1D image-based barcode reading analysis. With a barcode facing the camera, distortions and acquisition are modeled as a communication channel. The performance of the system is evaluated by means of the average mutual information quantity. On the basis of this theoretical criterion for a reliable transmission, we introduce two new measures: the theoretical depth of field and the theoretical resolution. Simulations illustrate the gain of this approach.

One-dimensional barcode reading: an information theoretic approach.

PubMed

Houni, Karim; Sawaya, Wadih; Delignon, Yves

2008-03-10

In the convergence context of identification technology and information-data transmission, the barcode found its place as the simplest and the most pervasive solution for new uses, especially within mobile commerce, bringing youth to this long-lived technology. From a communication theory point of view, a barcode is a singular coding based on a graphical representation of the information to be transmitted. We present an information theoretic approach for 1D image-based barcode reading analysis. With a barcode facing the camera, distortions and acquisition are modeled as a communication channel. The performance of the system is evaluated by means of the average mutual information quantity. On the basis of this theoretical criterion for a reliable transmission, we introduce two new measures: the theoretical depth of field and the theoretical resolution. Simulations illustrate the gain of this approach.

Ionic Liquid-Solute Interactions Studied by 2D NOE NMR Spectroscopy.

PubMed

Khatun, Sufia; Castner, Edward W

2015-07-23

Intermolecular interactions between a Ru(2+)(bpy)3 solute and the anions and cations of four different ionic liquids (ILs) are investigated by 2D NMR nuclear Overhauser effect (NOE) techniques, including {(1)H-(19)F} HOESY and {(1)H-(1)H} ROESY. Four ILs are studied, each having the same bis(trifluoromethylsulfonyl)amide anion in common. Two of the ILs have aliphatic 1-alkyl-1-methylpyrrolidinium cations, while the other two ILs have aromatic 1-alkyl-3-methylimidazolium cations. ILs with both shorter (butyl) and longer (octyl or decyl) cationic alkyl substituents are studied. NOE NMR results suggest that the local environment of IL anions and cations near the Ru(2+)(bpy)3 solute is rather different from the bulk IL structure. The solute-anion and solute-cation interactions are significantly different both for ILs with short vs long alkyl tails and for ILs with aliphatic vs aromatic cation polar head groups. In particular, the solute-anion interactions are observed to be about 3 times stronger for the cations with shorter alkyl tails relative to the ILs with longer alkyl tails. The Ru(2+)(bpy)3 solute interacts with both the polar head and the nonpolar tail groups of the 1-butyl-1-methylpyrrolidinium cation but only with the nonpolar tail groups of the 1-decyl-1-methylpyrrolidinium cation.

Structure, stability, and thermodynamics of lamellar DNA-lipid complexes.

PubMed Central

Harries, D; May, S; Gelbart, W M; Ben-Shaul, A

1998-01-01

We develop a statistical thermodynamic model for the phase evolution of DNA-cationic lipid complexes in aqueous solution, as a function of the ratios of charged to neutral lipid and charged lipid to DNA. The complexes consist of parallel strands of DNA intercalated in the water layers of lamellar stacks of mixed lipid bilayers, as determined by recent synchrotron x-ray measurements. Elastic deformations of the DNA and the lipid bilayers are neglected, but DNA-induced spatial inhomogeneities in the bilayer charge densities are included. The relevant nonlinear Poisson-Boltzmann equation is solved numerically, including self-consistent treatment of the boundary conditions at the polarized membrane surfaces. For a wide range of lipid compositions, the phase evolution is characterized by three regions of lipid to DNA charge ratio, rho: 1) for low rho, the complexes coexist with excess DNA, and the DNA-DNA spacing in the complex, d, is constant; 2) for intermediate rho, including the isoelectric point rho = 1, all of the lipid and DNA in solution is incorporated into the complex, whose inter-DNA distance d increases linearly with rho; and 3) for high rho, the complexes coexist with excess liposomes (whose lipid composition is different from that in the complex), and their spacing d is nearly, but not completely, independent of rho. These results can be understood in terms of a simple charging model that reflects the competition between counterion entropy and inter-DNA (rho < 1) and interbilayer (rho > 1) repulsions. Finally, our approach and conclusions are compared with theoretical work by others, and with relevant experiments. PMID:9649376

Dissolved organic carbon--contaminant interaction descriptors found by 3D force field calculations.

PubMed

Govers, H A J; Krop, H B; Parsons, J R; Tambach, T; Kubicki, J D

2002-03-01

Enthalpies of transfer at 300 K of various partitioning processes were calculated in order to study the suitability of 3D force fields for the calculation of partitioning constants. A 3D fulvic acid (FA) model of dissolved organic carbon (DOC) was built in a MM+ force field using AMI atomic charges and geometrical optimization (GO). 3,5-Dichlorobiphenyl (PCB14), 4,4'-dichlorobiphenyl (PCB15), 1,1,1-trichloro-2,2-bis-(4-chlorophenyl)-ethane (PPDDT) and 2-chloro-4-ethylamino-6-isopropylamino-s-triazine (Atrazine) were inserted into different sites and their interaction energies with FA were calculated. Energies of hydration were calculated and subtracted from FA-contaminant interactions of selected sites. The resulting values for the enthalpies of transfer from water to DOC were 2.8, -1.4, -6.4 and 0.0 kcal/mol for PCB 14, PCB15, PPDDT and Atrazine, respectively. The value of PPDDT compared favorably with the experimental value of -5.0 kcal/mol. Prior to this, the method was studied by the calculation of the enthalpies of vaporization and aqueous solution using various force fields. In the MM + force field GO predicted enthalpies of vaporization deviated by +0.7 (PCB14), +3.6 (PCB15) and -0.7 (PPDDT)kcal/mol from experimental data, whereas enthalpies of aqueous solution deviated by -3.6 (PCB14), +5.8 (PCB15) and +3.7 (PPDDT) kcal/mol. Only for PCB14 the wrong sign of this enthalpy value was predicted. Potential advantages and limitations of the approach were discussed.

Multidimensional deconvolution of optical microscope and ultrasound imaging using adaptive least-mean-square (LMS) inverse filtering

NASA Astrophysics Data System (ADS)

Sapia, Mark Angelo

2000-11-01

Three-dimensional microscope images typically suffer from reduced resolution due to the effects of convolution, optical aberrations and out-of-focus blurring. Two- dimensional ultrasound images are also degraded by convolutional bluffing and various sources of noise. Speckle noise is a major problem in ultrasound images. In microscopy and ultrasound, various methods of digital filtering have been used to improve image quality. Several methods of deconvolution filtering have been used to improve resolution by reversing the convolutional effects, many of which are based on regularization techniques and non-linear constraints. The technique discussed here is a unique linear filter for deconvolving 3D fluorescence microscopy or 2D ultrasound images. The process is to solve for the filter completely in the spatial-domain using an adaptive algorithm to converge to an optimum solution for de-blurring and resolution improvement. There are two key advantages of using an adaptive solution: (1)it efficiently solves for the filter coefficients by taking into account all sources of noise and degraded resolution at the same time, and (2)achieves near-perfect convergence to the ideal linear deconvolution filter. This linear adaptive technique has other advantages such as avoiding artifacts of frequency-domain transformations and concurrent adaptation to suppress noise. Ultimately, this approach results in better signal-to-noise characteristics with virtually no edge-ringing. Many researchers have not adopted linear techniques because of poor convergence, noise instability and negative valued data in the results. The methods presented here overcome many of these well-documented disadvantages and provide results that clearly out-perform other linear methods and may also out-perform regularization and constrained algorithms. In particular, the adaptive solution is most responsible for overcoming the poor performance associated with linear techniques. This linear adaptive approach to deconvolution is demonstrated with results of restoring blurred phantoms for both microscopy and ultrasound and restoring 3D microscope images of biological cells and 2D ultrasound images of human subjects (courtesy of General Electric and Diasonics, Inc.).

Special Course on Modern Theoretical and Experimental Approaches to Turbulent Flow Structure and its Modelling

DTIC Science & Technology

1987-08-01

be found using the general soluticn to the Poissca equation; at any instant in time, this solution is ui(x) = - f G(x,x’)ei,w,,& (x’)d~x’ (1.9.6) where...any instant of time is 1(X) = •j(kI)e-ik’’x (3.3.2a) k’ I where k = (kl,k 2 , k3 ) is the three-dimensional wavenumber vector, and k "x = kzn. Since the...strain rate. And algebraic models predict instant restoration of isotropy after the removal of an applied mean strain-rate. Hence, if one wants to have

How the World Changes By Going from One- to Two-Dimensional Polymers in Solution.

PubMed

Schlüter, A Dieter; Payamyar, Payam; Öttinger, Hans Christian

2016-10-01

Scaling behavior of one-dimensional (1D) and two-dimensional (2D) polymers in dilute solution is discussed with the goal of stimulating experimental work by chemists, physicists, and material scientists in the emerging field of 2D polymers. The arguments are based on renormalization-group theory, which is explained for a general audience. Many ideas and methods successfully applied to 1D polymers are found not to work if one goes to 2D polymers. The role of the various states exhibiting universal behavior is turned upside down. It is expected that solubility will be a serious challenge for 2D polymers. Therefore, given the crucial importance of solutions in characterization and processing, synthetic concepts are proposed that allow the local bending rigidity and the molar mass to be tuned and the long-range interactions to be engineered, all with the goal of preventing the polymer from falling into flat or compact states. © 2016 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Effect of temperature, viscosity and surface tension on gelatine structures produced by modified 3D printer

NASA Astrophysics Data System (ADS)

Kalkandelen, C.; Ozbek, B.; Ergul, N. M.; Akyol, S.; Moukbil, Y.; Oktar, F. N.; Ekren, N.; Kılıc, O.; Kılıc, B.; Gunduz, O.

2017-12-01

In the present study, gelatine scaffolds were manufactured by using modified 3D (3 Dimensional) printing machine and the effect of different parameters on scaffold structure were investigated. Such as; temperature, viscosity and surface tension of the gelatine solutions. The varying of gelatine solutions (1, 3, 5, 10, 15 and 20 wt.%) were prepared and characterized. It has been detected that, viscosity of those solutions were highly influenced by temperature and gelatine concentration. Specific CAD (Computer Assistant Design) model which has 67% porosity and original design were created via computer software. However, at high temperatures gelatine solutions caused like liquid but at the lower temperatures were observed the opposite behaviour. In addition to that, viscosity of 1,3,5 wt.% solutions were not enough to build a structure and 20 wt.% gelatine solution too hard to handle, because of the sudden viscosity changes with temperature. Even though, scaffold of the 20 wt.% gelatine solution printed hardly but it was observed the best printed solutions, which were 10 and 15 wt.% gelatine solutions. As a result, 3D printing of gelatine were found the values of the best temperature, viscosity, surface tension and gelatine concentration such as 25-35 °C, 36-163 cP, 46-59 mN/m and 15 wt.% gelatine concentration respectively.

A set of parallel, implicit methods for a reconstructed discontinuous Galerkin method for compressible flows on 3D hybrid grids

DOE PAGES

Xia, Yidong; Luo, Hong; Frisbey, Megan; ...

2014-07-01

A set of implicit methods are proposed for a third-order hierarchical WENO reconstructed discontinuous Galerkin method for compressible flows on 3D hybrid grids. An attractive feature in these methods are the application of the Jacobian matrix based on the P1 element approximation, resulting in a huge reduction of memory requirement compared with DG (P2). Also, three approaches -- analytical derivation, divided differencing, and automatic differentiation (AD) are presented to construct the Jacobian matrix respectively, where the AD approach shows the best robustness. A variety of compressible flow problems are computed to demonstrate the fast convergence property of the implemented flowmore » solver. Furthermore, an SPMD (single program, multiple data) programming paradigm based on MPI is proposed to achieve parallelism. The numerical results on complex geometries indicate that this low-storage implicit method can provide a viable and attractive DG solution for complicated flows of practical importance.« less

String tensions in deformed Yang-Mills theory

NASA Astrophysics Data System (ADS)

Poppitz, Erich; Shalchian T., M. Erfan

2018-01-01

We study k-strings in deformed Yang-Mills (dYM) with SU(N) gauge group in the semiclassically calculable regime on R^3× S^1 . Their tensions Tk are computed in two ways: numerically, for 2 ≤ N ≤ 10, and via an analytic approach using a re-summed perturbative expansion. The latter serves both as a consistency check on the numerical results and as a tool to analytically study the large-N limit. We find that dYM k-string ratios Tk/T1 do not obey the well-known sine- or Casimir-scaling laws. Instead, we show that the ratios Tk/T1 are bound above by a square root of Casimir scaling, previously found to hold for stringlike solutions of the MIT Bag Model. The reason behind this similarity is that dYM dynamically realizes, in a theoretically controlled setting, the main model assumptions of the Bag Model. We also compare confining strings in dYM and in other four-dimensional theories with abelian confinement, notably Seiberg-Witten theory, and show that the unbroken Z_N center symmetry in dYM leads to different properties of k-strings in the two theories; for example, a "baryon vertex" exists in dYM but not in softly-broken Seiberg-Witten theory. Our results also indicate that, at large values of N, k-strings in dYM do not become free.

Translational Diffusion of Macromolecule-sized Solutes in Cytoplasm and Nucleus

PubMed Central

Seksek, Olivier; Biwersi, Joachim; Verkman, A.S.

1997-01-01

Fluorescence recovery after photobleaching (FRAP) was used to quantify the translational diffusion of microinjected FITC-dextrans and Ficolls in the cytoplasm and nucleus of MDCK epithelial cells and Swiss 3T3 fibroblasts. Absolute diffusion coefficients (D) were measured using a microsecond-resolution FRAP apparatus and solution standards. In aqueous media (viscosity 1 cP), D for the FITC-dextrans decreased from 75 to 8.4 × 10−7 cm2/s with increasing dextran size (4–2,000 kD). D in cytoplasm relative to that in water (D/Do) was 0.26 ± 0.01 (MDCK) and 0.27 ± 0.01 (fibroblasts), and independent of FITC-dextran and Ficoll size (gyration radii [RG] 40–300 Å). The fraction of mobile FITC-dextran molecules (fmob), determined by the extent of fluorescence recovery after spot photobleaching, was >0.75 for RG < 200 Å, but decreased to <0.5 for RG > 300 Å. The independence of D/Do on FITC-dextran and Ficoll size does not support the concept of solute “sieving” (size-dependent diffusion) in cytoplasm. Photobleaching measurements using different spot diameters (1.5–4 μm) gave similar D/Do, indicating that microcompartments, if present, are of submicron size. Measurements of D/Do and fmob in concentrated dextran solutions, as well as in swollen and shrunken cells, suggested that the low fmob for very large macromolecules might be related to restrictions imposed by immobile obstacles (such as microcompartments) or to anomalous diffusion (such as percolation). In nucleus, D/Do was 0.25 ± 0.02 (MDCK) and 0.27 ± 0.03 (fibroblasts), and independent of solute size (RG 40–300 Å). Our results indicate relatively free and rapid diffusion of macromolecule-sized solutes up to approximately 500 kD in cytoplasm and nucleus. PMID:9214387

Synthesis of highly water-soluble fluorescent conjugated glycopoly(p-phenylene)s for lectin and Escherichia coli.

PubMed

Xue, Cuihua; Jog, Sonali P; Murthy, Pushpalatha; Liu, Haiying

2006-09-01

Two facile, convenient, and versatile synthetic approaches are used to covalently attach carbohydrate residues to conjugated poly(p-phenylene)s (PPPs) for highly water-soluble PPPs bearing alpha-mannopyranosyl and beta-glucopyranosyl pendants (polymers A and B), which highly fluoresce in phosphate buffer (pH 7.0). The post-polymerization functionalization approach is to treat bromo-bearing PPP (polymer 1) with 1-thiolethyl-alpha-D-mannose tetraacetate or 1-thiol-beta-D-glucose tetraacetate in THF solution in the presence of K(2)CO(3) at room temperature through formation of thioether bridges, affording polymer 2a or 2b. The prepolymerization functionalization approach is to polymerize a well-defined sugar-carrying monomer, affording polymer 2a. Polymers 2a and 2b were deacetylated under Zemplén conditions in methanol and methylene chloride containing sodium methoxide, affording polymers A and B, respectively. The multivalent display of carbohydrates on the fluorescent conjugated glycopolymer overcomes the characteristic low binding affinity of the individual carbohydrates to their receptor proteins. Titration of concanavalin A (Con A) to alpha-mannose-bearing polymer A resulted in significant fluorescent quenching of the polymer with Stern-Volmer quenching constant of 4.5 x 10(7). Incubation of polymer A with Escherichia coli (E. coli) lead to formation of fluorescently stained bacterial clusters. Beta-glucose-bearing polymer B displayed no response to Con A and E. coli.

Diffusion Dominant Solute Transport Modelling In Deep Repository Under The Effect of Emplacement Media Degradation - 13285

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

Kwong, S.; Jivkov, A.P.

2013-07-01

Deep geologic disposal of high activity and long-lived radioactive waste is being actively considered and pursued in many countries, where low permeability geological formations are used to provide long term waste contaminant with minimum impact to the environment and risk to the biosphere. A multi-barrier approach that makes use of both engineered and natural barriers (i.e. geological formations) is often used to further enhance the containment performance of the repository. As the deep repository system subjects to a variety of thermo-hydro-chemo-mechanical (THCM) effects over its long 'operational' lifespan (e.g. 0.1 to 1.0 million years, the integrity of the barrier systemmore » will decrease over time (e.g. fracturing in rock or clay)). This is broadly referred as media degradation in the present study. This modelling study examines the effects of media degradation on diffusion dominant solute transport in fractured media that are typical of deep geological environment. In particular, reactive solute transport through fractured media is studied using a 2-D model, that considers advection and diffusion, to explore the coupled effects of kinetic and equilibrium chemical processes, while the effects of degradation is studied using a pore network model that considers the media diffusivity and network changes. Model results are presented to demonstrate the use of a 3D pore-network model, using a novel architecture, to calculate macroscopic properties of the medium such as diffusivity, subject to pore space changes as the media degrade. Results from a reactive transport model of a representative geological waste disposal package are also presented to demonstrate the effect of media property change on the solute migration behaviour, illustrating the complex interplay between kinetic biogeochemical processes and diffusion dominant transport. The initial modelling results demonstrate the feasibility of a coupled modelling approach (using pore-network model and reactive transport model) to examine the long term behaviour of deep geological repositories with media property change under complex geochemical conditions. (authors)« less

Experience with HEP analysis on mounted filesystems.

NASA Astrophysics Data System (ADS)

Fuhrmann, Patrick; Gasthuber, Martin; Kemp, Yves; Ozerov, Dmitry

2012-12-01

We present results on different approaches on mounted filesystems in use or under investigation at DESY. dCache, established since long as a storage system for physics data has implemented the NFS v4.1/pNFS protocol. New performance results will be shown with the most current version of the dCache server. In addition to the native usage of the mounted filesystem in a LAN environment, the results are given for the performance of the dCache NFS v4.1/pNFS in WAN case. Several commercial vendors are currently in alpha or beta phase of adding the NFS v4.1/pNFS protocol to their storage appliances. We will test some of these vendor solutions for their readiness for HEP analysis. DESY has recently purchased an IBM Sonas system. We will present the result of a thorough performance evaluation using the native protocols NFS (v3 or v4) and GPFS. As the emphasis is on the usability for end user analysis, we will use latest ROOT versions and current end user analysis code for benchmark scenarios.

Technology Approach: DoD Versus Boeing (A Comparative Study)

DTIC Science & Technology

2016-01-01

the American public continues to demand that its gov - ernment become more efficient, prompting Vice President Al Gore to initiate a National...new world dictionary, Ohio: William Collins. Henderson, B. W. (1990, December). NASA research aircraft demonstrates solutions to powered-lift

Three-dimensional Dendritic Needle Network model with application to Al-Cu directional solidification experiments

NASA Astrophysics Data System (ADS)

Tourret, D.; Karma, A.; Clarke, A. J.; Gibbs, P. J.; Imhoff, S. D.

2015-06-01

We present a three-dimensional (3D) extension of a previously proposed multi-scale Dendritic Needle Network (DNN) approach for the growth of complex dendritic microstructures. Using a new formulation of the DNN dynamics equations for dendritic paraboloid-branches of a given thickness, one can directly extend the DNN approach to 3D modeling. We validate this new formulation against known scaling laws and analytical solutions that describe the early transient and steady-state growth regimes, respectively. Finally, we compare the predictions of the model to in situ X-ray imaging of Al-Cu alloy solidification experiments. The comparison shows a very good quantitative agreement between 3D simulations and thin sample experiments. It also highlights the importance of full 3D modeling to accurately predict the primary dendrite arm spacing that is significantly over-estimated by 2D simulations.

Three-dimensional Dendritic Needle Network model with application to Al-Cu directional solidification experiments

DOE PAGES

Tourret, D.; Karma, A.; Clarke, A. J.; ...

2015-06-11

We present a three-dimensional (3D) extension of a previously proposed multi-scale Dendritic Needle Network (DNN) approach for the growth of complex dendritic microstructures. Using a new formulation of the DNN dynamics equations for dendritic paraboloid-branches of a given thickness, one can directly extend the DNN approach to 3D modeling. We validate this new formulation against known scaling laws and analytical solutions that describe the early transient and steady-state growth regimes, respectively. Finally, we compare the predictions of the model to in situ X-ray imaging of Al-Cu alloy solidification experiments. The comparison shows a very good quantitative agreement between 3D simulationsmore » and thin sample experiments. It also highlights the importance of full 3D modeling to accurately predict the primary dendrite arm spacing that is significantly over-estimated by 2D simulations.« less

Lattice-free prediction of three-dimensional structure of programmed DNA assemblies

PubMed Central

Pan, Keyao; Kim, Do-Nyun; Zhang, Fei; Adendorff, Matthew R.; Yan, Hao; Bathe, Mark

2014-01-01

DNA can be programmed to self-assemble into high molecular weight 3D assemblies with precise nanometer-scale structural features. Although numerous sequence design strategies exist to realize these assemblies in solution, there is currently no computational framework to predict their 3D structures on the basis of programmed underlying multi-way junction topologies constrained by DNA duplexes. Here, we introduce such an approach and apply it to assemblies designed using the canonical immobile four-way junction. The procedure is used to predict the 3D structure of high molecular weight planar and spherical ring-like origami objects, a tile-based sheet-like ribbon, and a 3D crystalline tensegrity motif, in quantitative agreement with experiments. Our framework provides a new approach to predict programmed nucleic acid 3D structure on the basis of prescribed secondary structure motifs, with possible application to the design of such assemblies for use in biomolecular and materials science. PMID:25470497

RG flows and instantons

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

Gava, Edi

2012-09-24

In these two lectures I discuss RG flow solutions in (1,0) six dimensional supergravity involving SU(2) Yang-Mills instantons. in the conformally flat part of the 6D metric. The solutions interpolate between two (4,0) supersymmetric AdS{sub 3} Multiplication-Sign S{sup 3} backgrounds with different values of AdS{sub 3} and S{sup 3} radii and describe RG flows in the dual 2D SCFT. The flows described are of v.e.v. type, driven by a vacuum expectation value of a (not exactly) marginal operator of dimension 2 in the UV. We give an interpretation of the supergravity solution in terms of the D1/D5 system in typemore » I string theory on K3, whose effective field theory is expected to flow to a (4,0) SCFT in the infrared.« less

NeuroKinect: A Novel Low-Cost 3Dvideo-EEG System for Epileptic Seizure Motion Quantification

PubMed Central

Cunha, João Paulo Silva; Choupina, Hugo Miguel Pereira; Rocha, Ana Patrícia; Fernandes, José Maria; Achilles, Felix; Loesch, Anna Mira; Vollmar, Christian; Hartl, Elisabeth; Noachtar, Soheyl

2016-01-01

Epilepsy is a common neurological disorder which affects 0.5–1% of the world population. Its diagnosis relies both on Electroencephalogram (EEG) findings and characteristic seizure−induced body movements − called seizure semiology. Thus, synchronous EEG and (2D)video recording systems (known as Video−EEG) are the most accurate tools for epilepsy diagnosis. Despite the establishment of several quantitative methods for EEG analysis, seizure semiology is still analyzed by visual inspection, based on epileptologists’ subjective interpretation of the movements of interest (MOIs) that occur during recorded seizures. In this contribution, we present NeuroKinect, a low-cost, easy to setup and operate solution for a novel 3Dvideo-EEG system. It is based on a RGB-D sensor (Microsoft Kinect camera) and performs 24/7 monitoring of an Epilepsy Monitoring Unit (EMU) bed. It does not require the attachment of any reflectors or sensors to the patient’s body and has a very low maintenance load. To evaluate its performance and usability, we mounted a state-of-the-art 6-camera motion-capture system and our low-cost solution over the same EMU bed. A comparative study of seizure-simulated MOIs showed an average correlation of the resulting 3D motion trajectories of 84.2%. Then, we used our system on the routine of an EMU and collected 9 different seizures where we could perform 3D kinematic analysis of 42 MOIs arising from the temporal (TLE) (n = 19) and extratemporal (ETE) brain regions (n = 23). The obtained results showed that movement displacement and movement extent discriminated both seizure MOI groups with statistically significant levels (mean = 0.15 m vs. 0.44 m, p<0.001; mean = 0.068 m3 vs. 0.14 m3, p<0.05, respectively). Furthermore, TLE MOIs were significantly shorter than ETE (mean = 23 seconds vs 35 seconds, p<0.01) and presented higher jerking levels (mean = 345 ms−3 vs 172 ms−3, p<0.05). Our newly implemented 3D approach is faster by 87.5% in extracting body motion trajectories when compared to a 2D frame by frame tracking procedure. We conclude that this new approach provides a more comfortable (both for patients and clinical professionals), simpler, faster and lower-cost procedure than previous approaches, therefore providing a reliable tool to quantitatively analyze MOI patterns of epileptic seizures in the routine of EMUs around the world. We hope this study encourages other EMUs to adopt similar approaches so that more quantitative information is used to improve epilepsy diagnosis. PMID:26799795

Advanced optical 3D scanners using DMD technology

NASA Astrophysics Data System (ADS)

Muenstermann, P.; Godding, R.; Hermstein, M.

2017-02-01

Optical 3D measurement techniques are state-of-the-art for highly precise, non-contact surface scanners - not only in industrial development, but also in near-production and even in-line configurations. The need for automated systems with very high accuracy and clear implementation of national precision standards is growing extremely due to expanding international quality guidelines, increasing production transparency and new concepts related to the demands of the fourth industrial revolution. The presentation gives an overview about the present technical concepts for optical 3D scanners and their benefit for customers and various different applications - not only in quality control, but also in design centers or in medical applications. The advantages of DMD-based systems will be discussed and compared to other approaches. Looking at today's 3D scanner market, there is a confusing amount of solutions varying from lowprice solutions to high end systems. Many of them are linked to a very special target group or to special applications. The article will clarify the differences of the approaches and will discuss some key features which are necessary to render optical measurement systems suitable for industrial environments. The paper will be completed by examples for DMDbased systems, e. g. RGB true-color systems with very high accuracy like the StereoScan neo of AICON 3D Systems. Typical applications and the benefits for customers using such systems are described.

Characterization of nonderivatized plant cell walls using high-resolution solution-state NMR spectroscopy

Treesearch

Daniel J. Yelle; John Ralph; Charles R. Frihart

2008-01-01

A recently described plant cell wall dissolution system has been modified to use perdeuterated solvents to allow direct in-NMR-tube dissolution and high-resolution solution-state NMR of the whole cell wall without derivatization. Finely ground cell wall material dissolves in a solvent system containing dimethylsulfoxide-d6 and 1-methylimidazole-d6 in a ratio of 4:1 (v/...

Sequential peritoneal equilibration test: a new method for assessment and modelling of peritoneal transport.

PubMed

Galach, Magda; Antosiewicz, Stefan; Baczynski, Daniel; Wankowicz, Zofia; Waniewski, Jacek

2013-02-01

In spite of many peritoneal tests proposed, there is still a need for a simple and reliable new approach for deriving detailed information about peritoneal membrane characteristics, especially those related to fluid transport. The sequential peritoneal equilibration test (sPET) that includes PET (glucose 2.27%, 4 h) followed by miniPET (glucose 3.86%, 1 h) was performed in 27 stable continuous ambulatory peritoneal dialysis patients. Ultrafiltration volumes, glucose absorption, ratio of concentration in dialysis fluid to concentration in plasma (D/P), sodium dip (Dip D/P Sodium), free water fraction (FWF60) and the ultrafiltration passing through small pores at 60 min (UFSP60), were calculated using clinical data. Peritoneal transport parameters were estimated using the three-pore model (3p model) and clinical data. Osmotic conductance for glucose was calculated from the parameters of the model. D/P creatinine correlated with diffusive mass transport parameters for all considered solutes, but not with fluid transport characteristics. Hydraulic permeability (L(p)S) correlated with net ultrafiltration from miniPET, UFSP60, FWF60 and sodium dip. The fraction of ultrasmall pores correlated with FWF60 and sodium dip. The sequential PET described and interpreted mechanisms of ultrafiltration and solute transport. Fluid transport parameters from the 3p model were independent of the PET D/P creatinine, but correlated with fluid transport characteristics from PET and miniPET.

On the Local Type I Conditions for the 3D Euler Equations

NASA Astrophysics Data System (ADS)

Chae, Dongho; Wolf, Jörg

2018-05-01

We prove local non blow-up theorems for the 3D incompressible Euler equations under local Type I conditions. More specifically, for a classical solution {v\\in L^∞ (-1,0; L^2 ( B(x_0,r)))\\cap L^∞_{loc} (-1,0; W^{1, ∞} (B(x_0, r)))} of the 3D Euler equations, where {B(x_0,r)} is the ball with radius r and the center at x 0, if the limiting values of certain scale invariant quantities for a solution v(·, t) as {t\\to 0} are small enough, then { \

2D problems of surface growth theory with applications to additive manufacturing

NASA Astrophysics Data System (ADS)

Manzhirov, A. V.; Mikhin, M. N.

2018-04-01

We study 2D problems of surface growth theory of deformable solids and their applications to the analysis of the stress-strain state of AM fabricated products and structures. Statements of the problems are given, and a solution method based on the approaches of the theory of functions of a complex variable is suggested. Computations are carried out for model problems. Qualitative and quantitative results are discussed.

Development of modular control software for construction 3D-printer

NASA Astrophysics Data System (ADS)

Bazhanov, A.; Yudin, D.; Porkhalo, V.

2018-03-01

This article discusses the approach to developing modular software for real-time control of an industrial construction 3D printer. The proposed structure of a two-level software solution is implemented for a robotic system that moves in a Cartesian coordinate system with multi-axis interpolation. An algorithm for the formation and analysis of a path is considered to enable the most effective control of printing through dynamic programming.

There aren't Non-Standard Solutions for the Braid Group Representations of the QYBE Associated with 10-D Representations of SU(4)

NASA Technical Reports Server (NTRS)

Yijun, Huang; Guochen, Yu; Hong, Sun

1996-01-01

It is well known that the quantum Yang-Baxter equations (QYBE) play an important role in various theoretical and mathematical physics, such as completely integrable system in (1 + 1)-dimensions, exactly solvable models in statistical mechanics, the quantum inverse scattering method and the conformal field theories in 2-dimensions. Recently, much remarkable progress has been made in constructing the solutions of the QYBE associated with the representations of lie algebras. It is shown that for some cases except the standard solutions, there also exist new solutions, but the others have not non-standard solutions. In this paper by employing the weight conservation and the diagrammatic techniques we show that the solution associated with the 10-D representations of SU (4) are standard alone.

Sentinel-1A - First precise orbit determination results

NASA Astrophysics Data System (ADS)

Peter, H.; Jäggi, A.; Fernández, J.; Escobar, D.; Ayuga, F.; Arnold, D.; Wermuth, M.; Hackel, S.; Otten, M.; Simons, W.; Visser, P.; Hugentobler, U.; Féménias, P.

2017-09-01

Sentinel-1A is the first satellite of the European Copernicus programme. Equipped with a Synthetic Aperture Radar (SAR) instrument the satellite was launched on April 3, 2014. Operational since October 2014 the satellite delivers valuable data for more than two years. The orbit accuracy requirements are given as 5 cm in 3D. In order to fulfill this stringent requirement the precise orbit determination (POD) is based on the dual-frequency GPS observations delivered by an eight-channel GPS receiver. The Copernicus POD (CPOD) Service is in charge of providing the orbital and auxiliary products required by the PDGS (Payload Data Ground Segment). External orbit validation is regularly performed by comparing the CPOD Service orbits to orbit solutions provided by POD expert members of the Copernicus POD Quality Working Group (QWG). The orbit comparisons revealed systematic orbit offsets mainly in radial direction (approx. 3 cm). Although no independent observation technique (e.g. DORIS, SLR) is available to validate the GPS-derived orbit solutions, comparisons between the different antenna phase center variations and different reduced-dynamic orbit determination approaches used in the various software packages helped to detect the cause of the systematic offset. An error in the given geometry information about the satellite has been found. After correction of the geometry the orbit validation shows a significant reduction of the radial offset to below 5 mm. The 5 cm orbit accuracy requirement in 3D is fulfilled according to the results of the orbit comparisons between the different orbit solutions from the QWG.

Algorithmic aspects for the reconstruction of spatio-spectral data cubes in the perspective of the SKA

NASA Astrophysics Data System (ADS)

Mary, D.; Ferrari, A.; Ferrari, C.; Deguignet, J.; Vannier, M.

2016-12-01

With millions of receivers leading to TerraByte data cubes, the story of the giant SKA telescope is also that of collaborative efforts from radioastronomy, signal processing, optimization and computer sciences. Reconstructing SKA cubes poses two challenges. First, the majority of existing algorithms work in 2D and cannot be directly translated into 3D. Second, the reconstruction implies solving an inverse problem and it is not clear what ultimate limit we can expect on the error of this solution. This study addresses (of course partially) both challenges. We consider an extremely simple data acquisition model, and we focus on strategies making it possible to implement 3D reconstruction algorithms that use state-of-the-art image/spectral regularization. The proposed approach has two main features: (i) reduced memory storage with respect to a previous approach; (ii) efficient parallelization and ventilation of the computational load over the spectral bands. This work will allow to implement and compare various 3D reconstruction approaches in a large scale framework.

Stable-isotope and solute-chemistry approaches to flow characterization in a forested tropical watershed, Luquillo Mountains, Puerto Rico

USGS Publications Warehouse

Scholl, Martha A.; Shanley, James B.; Murphy, Sheila F.; Willenbring, Jane K; Occhi, Marcie; González, Grizelle

2015-01-01

The prospect of changing climate has led to uncertainty about the resilience of forested mountain watersheds in the tropics. In watersheds where frequent, high rainfall provides ample runoff, we often lack understanding of how the system will respond under conditions of decreased rainfall or drought. Factors that govern water supply, such as recharge rates and groundwater storage capacity, may be poorly quantified. This paper describes 8-year data sets of water stable isotope composition (δ2H and δ18O) of precipitation (4 sites) and a stream (1 site), and four contemporaneous stream sample sets of solute chemistry and isotopes, used to investigate watershed response to precipitation inputs in the 1780-ha Río Mameyes basin in the Luquillo Mountains of northeastern Puerto Rico. Extreme δ2H and δ18O values from low-pressure storm systems and the deuterium excess (d-excess) were useful tracers of watershed response in this tropical system. A hydrograph separation experiment performed in June 2011 yielded different but complementary information from stable isotope and solute chemistry data. The hydrograph separation results indicated that 36% of the storm rain that reached the soil surface left the watershed in a very short time as runoff. Weathering-derived solutes indicated near-stream groundwater was displaced into the stream at the beginning of the event, followed by significant dilution. The more biologically active solutes exhibited a net flushing behavior. The d-excess analysis suggested that streamflow typically has a recent rainfall component (∼25%) with transit time less than the sampling resolution of 7 days, and a more well-mixed groundwater component (∼75%). The contemporaneous stream sample sets showed an overall increase in dissolved solute concentrations with decreasing elevation that may be related to groundwater inputs, different geology, and slope position. A considerable amount of water from rain events runs off as quickflow and bypasses subsurface watershed flowpaths, and better understanding of shallow hillslope and deeper groundwater processes in the watershed will require sub-weekly data and detailed transit time modeling. A combined isotopic and solute chemistry approach can guide further studies to a more comprehensive model of the hydrology, and inform decisions for managing water supply with future changes in climate and land use.

Joint L1 and Total Variation Regularization for Fluorescence Molecular Tomography

PubMed Central

Dutta, Joyita; Ahn, Sangtae; Li, Changqing; Cherry, Simon R.; Leahy, Richard M.

2012-01-01

Fluorescence molecular tomography (FMT) is an imaging modality that exploits the specificity of fluorescent biomarkers to enable 3D visualization of molecular targets and pathways in vivo in small animals. Owing to the high degree of absorption and scattering of light through tissue, the FMT inverse problem is inherently illconditioned making image reconstruction highly susceptible to the effects of noise and numerical errors. Appropriate priors or penalties are needed to facilitate reconstruction and to restrict the search space to a specific solution set. Typically, fluorescent probes are locally concentrated within specific areas of interest (e.g., inside tumors). The commonly used L2 norm penalty generates the minimum energy solution, which tends to be spread out in space. Instead, we present here an approach involving a combination of the L1 and total variation norm penalties, the former to suppress spurious background signals and enforce sparsity and the latter to preserve local smoothness and piecewise constancy in the reconstructed images. We have developed a surrogate-based optimization method for minimizing the joint penalties. The method was validated using both simulated and experimental data obtained from a mouse-shaped phantom mimicking tissue optical properties and containing two embedded fluorescent sources. Fluorescence data was collected using a 3D FMT setup that uses an EMCCD camera for image acquisition and a conical mirror for full-surface viewing. A range of performance metrics were utilized to evaluate our simulation results and to compare our method with the L1, L2, and total variation norm penalty based approaches. The experimental results were assessed using Dice similarity coefficients computed after co-registration with a CT image of the phantom. PMID:22390906

A Markov Chain Monte Carlo Inversion Approach For Inverting InSAR Data With Application To Subsurface CO2 Injection

NASA Astrophysics Data System (ADS)

Ramirez, A. L.; Foxall, W.

2011-12-01

Surface displacements caused by reservoir pressure perturbations resulting from CO2 injection can often be measured by geodetic methods such as InSAR, tilt and GPS. We have developed a Markov Chain Monte Carlo (MCMC) approach to invert surface displacements measured by InSAR to map the pressure distribution associated with CO2 injection at the In Salah Krechba field, Algeria. The MCMC inversion entails sampling the solution space by proposing a series of trial 3D pressure-plume models. In the case of In Salah, the range of allowable models is constrained by prior information provided by well and geophysical data for the reservoir and possible fluid pathways in the overburden, and injection pressures and volumes. Each trial pressure distribution source is run through a (mathematical) forward model to calculate a set of synthetic surface deformation data. The likelihood that a particular proposal represents the true source is determined from the fit of the calculated data to the InSAR measurements, and those having higher likelihoods are passed to the posterior distribution. This procedure is repeated over typically ~104 - 105 trials until the posterior distribution converges to a stable solution. The solution to each stochastic inversion is in the form of Bayesian posterior probability density function (pdf) over the range of the alternative models that are consistent with the measured data and prior information. Therefore, the solution provides not only the highest likelihood model but also a realistic estimate of the solution uncertainty. Our InSalah work considered three flow model alternatives: 1) The first model assumed that the CO2 saturation and fluid pressure changes were confined to the reservoir; 2) the second model allowed the perturbations to occur also in a damage zone inferred in the lower caprock from 3D seismic surveys; and 3) the third model allowed fluid pressure changes anywhere within the reservoir and overburden. Alternative (2) yielded optimal fits to the data in inversions of InSAR data collected in 2007. The results indicate that pressure changes developed near the injection well and then penetrated into the lower caprock along the postulated damage zone. As in many geophysical inverse problems, inversion of surface displacement data for subsurface sources of deformation is inherently uncertain and non-unique. We will also discuss the approach used to characterize solution uncertainty. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Si Nanocrystal-Embedded SiO x nanofoils: Two-Dimensional Nanotechnology-Enabled High Performance Li Storage Materials.

PubMed

Yoo, Hyundong; Park, Eunjun; Bae, Juhye; Lee, Jaewoo; Chung, Dong Jae; Jo, Yong Nam; Park, Min-Sik; Kim, Jung Ho; Dou, Shi Xue; Kim, Young-Jun; Kim, Hansu

2018-05-02

Silicon (Si) based materials are highly desirable to replace currently used graphite anode for lithium ion batteries. Nevertheless, its usage is still a big challenge due to poor battery performance and scale-up issue. In addition, two-dimensional (2D) architectures, which remain unresolved so far, would give them more interesting and unexpected properties. Herein, we report a facile, cost-effective, and scalable approach to synthesize Si nanocrystals embedded 2D SiO x nanofoils for next-generation lithium ion batteries through a solution-evaporation-induced interfacial sol-gel reaction of hydrogen silsesquioxane (HSiO 1.5 , HSQ). The unique nature of the thus-prepared centimeter scale 2D nanofoil with a large surface area enables ultrafast Li + insertion and extraction, with a reversible capacity of more than 650 mAh g -1 , even at a high current density of 50 C (50 A g -1 ). Moreover, the 2D nanostructured Si/SiO x nanofoils show excellent cycling performance up to 200 cycles and maintain their initial dimensional stability. This superior performance stems from the peculiar nanoarchitecture of 2D Si/SiO x nanofoils, which provides short diffusion paths for lithium ions and abundant free space to effectively accommodate the huge volume changes of Si during cycling.

Applying Best Business Practices from Corporate Performance Management to DoD

DTIC Science & Technology

2013-01-01

leading or governing large, complex corporations and are experienced in creating reliable solutions to complex management issues guided by best business ...recommendations and effective solutions aimed at improving DoD. Defense Business Board Corporate Performance Management REPORT FY13-03 Task...Group 1 Applying Best Business Practices from Corporate Performance Management to DoD TASK The Deputy Secretary of Defense (DEPSECDEF

Derivation of the Navier-Stokes-Poisson System with Radiation for an Accretion Disk

NASA Astrophysics Data System (ADS)

Ducomet, Bernard; Nečasová, Šárka; Pokorný, Milan; Rodríguez-Bellido, M. Angeles

2018-01-01

We study the 3-D compressible barotropic radiation fluid dynamics system describing the motion of the compressible rotating viscous fluid with gravitation and radiation confined to a straight layer Ω _{ɛ } = ω × (0,ɛ ) , where ω is a 2-D domain. We show that weak solutions in the 3-D domain converge to the strong solution of—the rotating 2-D Navier-Stokes-Poisson system with radiation in ω as ɛ → 0 for all times less than the maximal life time of the strong solution of the 2-D system when the Froude number is small (Fr=O(√{ɛ })) ,—the rotating pure 2-D Navier-Stokes system with radiation in ω as ɛ → 0 when Fr=O(1).

Derivation of the Navier-Stokes-Poisson System with Radiation for an Accretion Disk

NASA Astrophysics Data System (ADS)

Ducomet, Bernard; Nečasová, Šárka; Pokorný, Milan; Rodríguez-Bellido, M. Angeles

2018-06-01

We study the 3-D compressible barotropic radiation fluid dynamics system describing the motion of the compressible rotating viscous fluid with gravitation and radiation confined to a straight layer Ω _{ɛ } = ω × (0,ɛ ) , where ω is a 2-D domain. We show that weak solutions in the 3-D domain converge to the strong solution of—the rotating 2-D Navier-Stokes-Poisson system with radiation in ω as ɛ → 0 for all times less than the maximal life time of the strong solution of the 2-D system when the Froude number is small (Fr={O}(√{ɛ })),—the rotating pure 2-D Navier-Stokes system with radiation in ω as ɛ → 0 when Fr={O}(1).

Structure-function relationship of reduced cytochrome c probed by complete solution structure determination in 30% acetonitrile/water solution.

PubMed

Sivakolundu, Sivashankar G; Mabrouk, Patricia Ann

2003-05-01

The complete solution structure of ferrocytochrome c in 30% acetonitrile/70% water has been determined using high-field 1D and 2D (1)H NMR methods and deposited in the Protein Data Bank with codes 1LC1 and 1LC2. This is the first time a complete solution protein structure has been determined for a protein in nonaqueous media. Ferrocyt c retains a native protein secondary structure (five alpha-helices and two omega loops) in 30% acetonitrile. H18 and M80 residues are the axial heme ligands, as in aqueous solution. Residues believed to be axial heme ligands in the alkaline-like conformers of ferricyt c, specifically H33 and K72, are positioned close to the heme iron. The orientations of both heme propionates are markedly different in 30% acetonitrile/70% water. Comparative structural analysis of reduced cyt c in 30% acetonitrile/70% water solution with cyt c in different environments has given new insight into the cyt c folding mechanism, the electron transfer pathway, and cell apoptosis.

Implications on 1 + 1 D Tsunami Runup Modeling due to Time Features of the Earthquake Source

NASA Astrophysics Data System (ADS)

Fuentes, M.; Riquelme, S.; Ruiz, J.; Campos, J.

2018-02-01

The time characteristics of the seismic source are usually neglected in tsunami modeling, due to the difference in the time scale of both processes. Nonetheless, there are just a few analytical studies that intended to explain separately the role of the rise time and the rupture velocity. In this work, we extend an analytical 1 + 1 D solution for the shoreline motion time series, from the static case to the kinematic case, by including both rise time and rupture velocity. Our results show that the static case corresponds to a limit case of null rise time and infinite rupture velocity. Both parameters contribute in shifting the arrival time, but maximum runup may be affected by very slow ruptures and long rise time. Parametric analysis reveals that runup is strictly decreasing with the rise time while is highly amplified in a certain range of slow rupture velocities. For even lower rupture velocities, the tsunami excitation vanishes and for larger, quicker approaches to the instantaneous case.

Implications on 1 + 1 D Tsunami Runup Modeling due to Time Features of the Earthquake Source

NASA Astrophysics Data System (ADS)

Fuentes, M.; Riquelme, S.; Ruiz, J.; Campos, J.

2018-04-01

The time characteristics of the seismic source are usually neglected in tsunami modeling, due to the difference in the time scale of both processes. Nonetheless, there are just a few analytical studies that intended to explain separately the role of the rise time and the rupture velocity. In this work, we extend an analytical 1 + 1 D solution for the shoreline motion time series, from the static case to the kinematic case, by including both rise time and rupture velocity. Our results show that the static case corresponds to a limit case of null rise time and infinite rupture velocity. Both parameters contribute in shifting the arrival time, but maximum runup may be affected by very slow ruptures and long rise time. Parametric analysis reveals that runup is strictly decreasing with the rise time while is highly amplified in a certain range of slow rupture velocities. For even lower rupture velocities, the tsunami excitation vanishes and for larger, quicker approaches to the instantaneous case.

Comparison of irrigation solutions and devices in a contaminated musculoskeletal wound survival model.

PubMed

Owens, Brett D; White, Daniel W; Wenke, Joseph C

2009-01-01

There is much to learn about the effectiveness of different methods currently used for the irrigation of open wounds. The purpose of this study was to compare various approaches in a survival animal model. We used an established goat model involving the creation of a reproducible complex musculoskeletal wound followed by inoculation with Pseudomonas aeruginosa (lux) bacteria. This genetically altered luminescent bacterium provides the ability for quantitative analysis with a photon-counting camera system. For Study 1, wound irrigation was performed six hours after the injury and inoculation; the goats were assigned to four treatment groups: normal saline solution, bacitracin solution, castile soap, and benzalkonium chloride. All wounds received sharp débridement and irrigation with use of a pulsatile lavage device (19 psi). Images and photon counts were obtained prior to irrigation, after irrigation, and forty-eight hours after injury and inoculation. For Study 2, we used the same animal model and compared bulb syringe and pulsatile lavage irrigation with saline solution. In Study 1, the irrigation treatment lowered the bacterial counts in all treatment groups. The greatest reduction was seen with castile soap, which lowered the photon count to 13% of the pretreatment level. This was followed by benzalkonium chloride, bacitracin, and saline solution at 18%, 22%, and 29%, respectively. At forty-eight hours, imaging showed a rebound in bacterial counts in every group. The highest rebound was measured in the castile soap group, which rebounded to 120% of the pretreatment level. The benzalkonium chloride group experienced a rebound to 94% of the pretreatment level. These were followed by bacitracin solution (89%) and normal saline solution (68%). In Study 2, both treatment methods were effective in removing 75% of the bacteria initially. At forty-eight hours, the bacterial levels in the pulsed lavage group rebounded to 94% of the original levels (compared with 48% in the bulb syringe group). The difference in the mean photon count ratios at forty-eight hours was significant (p = 0.048). Approaches used to remove bacteria from wounds, such as irrigants other than saline solution or high-pressure devices, may not have the best clinical outcome.

A stepladder approach to a tokamak fusion power plant

NASA Astrophysics Data System (ADS)

Zohm, H.; Träuble, F.; Biel, W.; Fable, E.; Kemp, R.; Lux, H.; Siccinio, M.; Wenninger, R.

2017-08-01

We present an approach to design in a consistent way a stepladder connecting ITER, DEMO and an FPP, starting from an attractive FPP and then locating DEMO such that main similarity parameters for the core scenario are constant. The approach presented suggests how to use ITER such that DEMO can be extrapolated with maximum confidence and a development path for plasma scenarios in ITER follows from our approach, moving from low β N and q typical for the present Q  =  10 scenario to higher values needed for steady state. A numerical example is given, indicative of the feasibility of the approach, and it is backed up by more detailed 1.5-D calculation using the ASTRA code. We note that ideal MHD stability analysis of the DEMO operating point indicates that it is located between the no-wall and the ideal wall β-limit, which may require active stabilization. The DEMO design could also be a pulsed fallback solution should a stationary operation turn out to be impossible.

Dehydration-driven evolution of topological complexity in ethylamonium uranyl selenates

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

Gurzhiy, Vladislav V., E-mail: vladgeo17@mail.ru; Krivovichev, Sergey V.; Tananaev, Ivan G.

Single crystals of four novel uranyl selenate and selenite-selenate oxysalts with protonated ethylamine molecules, (C{sub 2}H{sub 8}N){sub 2}[(UO{sub 2})(SeO{sub 4}){sub 2}(H{sub 2}O)](H{sub 2}O) (I), (C{sub 2}H{sub 8}N){sub 3}[(UO{sub 2})(SeO{sub 4}){sub 2}(HSeO{sub 4})] (II), (C{sub 2}H{sub 8}N)[(UO{sub 2})(SeO{sub 4})(HSeO{sub 3})] (III), and (C{sub 2}H{sub 8}N)(H{sub 3}O)[(UO{sub 2})(SeO{sub 4}){sub 2}(H{sub 2}O)] (IV) have been prepared by isothermal evaporation from aqueous solutions. Uranyl-containing 1D and 2D units have been investigated using topological approach and information-based complexity measurements that demonstrate the evolution of structural units and the increase of topological complexity with the decrease of H{sub 2}O content. - Graphical abstract: Single crystals ofmore » four novel uranyl selenate and selenite-selenate oxysalts with protonated ethylamine molecules have been prepared by isothermal evaporation from aqueous solutions. Structural analysis and information-based topological complexity calculations points to the possible sequence of crystalline phases formation, showing both topological and structural branches of evolution. - Highlights: • Single crystals of four novel uranyl oxysalts were prepared by evaporation method. • The graph theory was used for investigation of topologies of structural units. • Dehydration processes drives the evolution of topological complexity of 1D and 2D structural units.« less

DREAM3D simulations of inner-belt dynamics

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

Cunningham, Gregory Scott

2015-05-26

A 1973 paper by Lyons and Thorne explains the two-belt structure for electrons in the inner magnetosphere as a balance between inward radial diffusion and loss to the atmosphere, where the loss to the atmosphere is enabled by pitch-angle scattering from Coulomb and wave-particle interactions. In the 1973 paper, equilibrium solutions to a decoupled set of 1D radial diffusion equations, one for each value of the first invariant of motion, μ, were computed to produce the equilibrium two-belt structure. Each 1D radial diffusion equation incorporated an L-and μ-dependent `lifetime' due to the Coulomb and wave-particle interactions. This decoupling of themore » problem is appropriate under the assumption that radial diffusion is slow in comparison to pitch-angle scattering. However, for some values of μ and L the lifetime associated with pitch-angle scattering is comparable to the timescale associated with radial diffusion, suggesting that the true equilibrium solutions might reflect `coupled modes' involving pitch-angle scattering and radial diffusion and thus requiring a 3D diffusion model. In the work we show here, we have computed the equilibrium solutions using our 3D diffusion model, DREAM3D, that allows for such coupling. We find that the 3D equilibrium solutions are quite similar to the solutions shown in the 1973 paper when we use the same physical models for radial diffusion and pitch-angle scattering from hiss. However, we show that the equilibrium solutions are quite sensitive to various aspects of the physics model employed in the 1973 paper that can be improved, suggesting that additional work needs to be done to understand the two-belt structure.« less

Analysis of polarized-light effects in glass-promoting solutions with applications to cryopreservation and organ banking.

PubMed

Solanki, Prem K; Rabin, Yoed

2018-01-01

This study presents experimental results and an analysis approach for polarized light effects associated with thermomechanical stress during cooling of glass promoting solutions, with applications to cryopreservation and tissue banking in a process known as vitrification. Polarized light means have been previously integrated into the cryomacroscope-a visualization device to detect physical effects associated with cryopreservation success, such as crystallization, fracture formation, and contamination. The experimental study concerns vitrification in a cuvette, which is a rectangular container. Polarized light modeling in the cuvette is based on subdividing the tridimensional (3D) domain into a series of planar (2D) problems, for which a mathematical solution is available in the literature. The current analysis is based on tracking the accumulated changes in light polarization and magnitude, as it passes through the sequence of planar problems. Results of this study show qualitative agreement in light intensity history and distribution between experimental data and simulated results. The simulated results help explaining differences between 2D and 3D effects in photoelasticity, most notably, the counterintuitive observation that high stress areas may correlate with low light intensity regions based on the particular experimental conditions. Finally, it is suggested that polarized-light analysis must always be accompanied by thermomechanical stress modeling in order to explain 3D effects.

Analysis of polarized-light effects in glass-promoting solutions with applications to cryopreservation and organ banking

PubMed Central

2018-01-01

This study presents experimental results and an analysis approach for polarized light effects associated with thermomechanical stress during cooling of glass promoting solutions, with applications to cryopreservation and tissue banking in a process known as vitrification. Polarized light means have been previously integrated into the cryomacroscope—a visualization device to detect physical effects associated with cryopreservation success, such as crystallization, fracture formation, and contamination. The experimental study concerns vitrification in a cuvette, which is a rectangular container. Polarized light modeling in the cuvette is based on subdividing the tridimensional (3D) domain into a series of planar (2D) problems, for which a mathematical solution is available in the literature. The current analysis is based on tracking the accumulated changes in light polarization and magnitude, as it passes through the sequence of planar problems. Results of this study show qualitative agreement in light intensity history and distribution between experimental data and simulated results. The simulated results help explaining differences between 2D and 3D effects in photoelasticity, most notably, the counterintuitive observation that high stress areas may correlate with low light intensity regions based on the particular experimental conditions. Finally, it is suggested that polarized-light analysis must always be accompanied by thermomechanical stress modeling in order to explain 3D effects. PMID:29912973

The "universal" behavior of the Breakthrough Curve in 3D aquifer transport and the validity of the First-Order solution

NASA Astrophysics Data System (ADS)

Jankovic, Igor; Maghrebi, Mahdi; Fiori, Aldo; Zarlenga, Antonio; Dagan, Gedeon

2017-04-01

We examine the impact of permeability structures on the Breakthrough Curve (BTC) of solute, at a distance x from the injection plane, under mean uniform flow of mean velocity U. The study is carried out through accurate 3D numerical simulations, rather than the 2D models adopted in most of previous works. All structures share the same univariate distribution of the logconductivity Y = lnK and autocorrelation function ρY , but differ in higher order statistics. The main finding is that the BTC of ergodic plumes for the different examined structures is quite robust, displaying a seemingly "universal" behavior. The result is in variance with similar analyses carried out in the past for 2D permeability structures. The basic parameters (i.e. the geometric mean, the logconductivity variance σY 2 and the horizontal integral scale I) have to be identified from field data (e.g. core analysis, pumping test or other methods). However, prediction requires the knowledge of U, and the results suggest that improvement of the BTC prediction in applications can be achieved by independent estimates of the mean velocity U, e.g. by pumping tests, rather than attempting to characterize the permeability structure beyond its second-order characterization. The BTC prediction made by the Inverse Gaussian (IG) distribution, adopting the macrodispersion coefficient estimated by the First Order approximation αL = σY 2I, is also quite robust, providing a simple and effective solution to be employed in applications. The consequences of the latter result are further explored by modeling the mass distribution that occurred at the MADE-1 natural gradient experiment, for which we show that most of the plume features are adequately captured by the simple First Order approach.

Vector matter waves in two-component Bose-Einstein condensates with spatially modulated nonlinearities

NASA Astrophysics Data System (ADS)

Xu, Si-Liu; He, Jun-Rong; Xue, Li; Belić, Milivoj R.

2018-02-01

We demonstrate three-dimensional (3D) vector solitary waves in the coupled (3 + 1)-D nonlinear Gross-Pitaevskii equations with variable nonlinearity coefficients. The analysis is carried out in spherical coordinates, providing novel localized solutions that depend on three modal numbers, l, m, and n. Using the similarity transformation (ST) method in 3D, vector solitary waves are built with the help of a combination of harmonic and trapping potentials, including multipole solutions and necklace rings. In general, the solutions found are stable for low values of the modal numbers; for values larger than 2, the solutions are found to be unstable. Variable nonlinearity allows the utilization of soliton management methods.

Dielectric spectroscopy in aqueous solutions of oligosaccharides: Experiment meets simulation

NASA Astrophysics Data System (ADS)

Weingärtner, Hermann; Knocks, Andrea; Boresch, Stefan; Höchtl, Peter; Steinhauser, Othmar

2001-07-01

We report the frequency-dependent complex dielectric permittivity of aqueous solutions of the homologous saccharides D(+)-glucose, maltose, and maltotriose in the frequency range 200 MHz⩽ν⩽20 GHz. For each solute, solutions having concentrations between 0.01 and 1 mol dm-3 were studied. In all measured spectra two dispersion/loss regions could be discerned. With the exception of the two most concentrated maltotriose solutions, a good description of the spectra by the superposition of two Debye processes was possible. The amplitudes and correlation times of the glucose and maltose solutions determined from fits of the experimental data were compared to those obtained in an earlier molecular dynamics study of such systems; the overall agreement between experiment and simulation is quite satisfactory. A dielectric component analysis of the simulation results permitted a more detailed assignment of the relaxation processes occurring on the molecular level. The physical picture emerging from this analysis is compared with traditional hydration models used in the interpretation of measured dielectric data. It is shown that the usual standard models do not capture an important contribution arising from cross terms due to dipolar interactions between solute and water, as well as between hydration water and bulk water. This finding suggests that conventional approaches to determine molecular dipole moments of the solutes may be problematic. This is certainly the case for solutes with small molecular dipole moments, but strong solute-solvent interactions, such as the saccharides studied here.

Sr-90 Immobilization by Infiltration of a Ca-Citrate-PO4 Solution into the Hanford 100-N Area Vadose Zone

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

Szecsody, Jim E.; Fruchter, Jonathan S.; Burns, Carolyn A.

This project was initiated to develop a strategy for infiltration of a Ca-citrate-PO4 solution in order to precipitate apatite [Ca6(PO4)10(OH)2] in desired locations in the vadose zone for Sr-90 remediation. Laboratory experiments have demonstrated that infiltration of a Ca-citrate-PO4 solution into sediments at low and high water saturation results in citrate biodegradation and formation of apatite. The citrate biodegradation rate was relatively uniform, in spite of the spatial variability of sediment microbial biomass, likely because of microbial transport processes that occur during solution infiltration. The precipitate was characterized as hydroxyapatite, and the Sr-90 substitution into apatite was shown to havemore » a half-life of 5.5 to 16 months. 1-D and 2-D laboratory infiltration experiments quantified the spatial distribution of apatite that formed during solution infiltration. Slow infiltration in 2-D experiments at low water saturation show the apatite precipitate concentrated in the upper third of the infiltration zone. More rapid 1-D infiltration studies show the apatite precipitate concentrated at greater depth.« less

Poisson-Box Sampling algorithms for three-dimensional Markov binary mixtures

NASA Astrophysics Data System (ADS)

Larmier, Coline; Zoia, Andrea; Malvagi, Fausto; Dumonteil, Eric; Mazzolo, Alain

2018-02-01

Particle transport in Markov mixtures can be addressed by the so-called Chord Length Sampling (CLS) methods, a family of Monte Carlo algorithms taking into account the effects of stochastic media on particle propagation by generating on-the-fly the material interfaces crossed by the random walkers during their trajectories. Such methods enable a significant reduction of computational resources as opposed to reference solutions obtained by solving the Boltzmann equation for a large number of realizations of random media. CLS solutions, which neglect correlations induced by the spatial disorder, are faster albeit approximate, and might thus show discrepancies with respect to reference solutions. In this work we propose a new family of algorithms (called 'Poisson Box Sampling', PBS) aimed at improving the accuracy of the CLS approach for transport in d-dimensional binary Markov mixtures. In order to probe the features of PBS methods, we will focus on three-dimensional Markov media and revisit the benchmark problem originally proposed by Adams, Larsen and Pomraning [1] and extended by Brantley [2]: for these configurations we will compare reference solutions, standard CLS solutions and the new PBS solutions for scalar particle flux, transmission and reflection coefficients. PBS will be shown to perform better than CLS at the expense of a reasonable increase in computational time.

A bioprintable form of chitosan hydrogel for bone tissue engineering.

PubMed

Demirtaş, Tuğrul Tolga; Irmak, Gülseren; Gümüşderelioğlu, Menemşe

2017-07-13

Bioprinting can be defined as 3D patterning of living cells and other biologics by filling and assembling them using a computer-aided layer-by-layer deposition approach to fabricate living tissue and organ analogs for tissue engineering. The presence of cells within the ink to use a 'bio-ink' presents the potential to print 3D structures that can be implanted or printed into damaged/diseased bone tissue to promote highly controlled cell-based regeneration and remineralization of bone. In this study, it was shown for the first time that chitosan solution and its composite with nanostructured bone-like hydroxyapatite (HA) can be mixed with cells and printed successfully. MC3T3-E1 pre-osteoblast cell laden chitosan and chitosan-HA hydrogels, which were printed with the use of an extruder-based bioprinter, were characterized by comparing these hydrogels to alginate and alginate-HA hydrogels. Rheological analysis showed that all groups had viscoelastic properties. It was also shown that under simulated physiological conditions, chitosan and chitosan-HA hydrogels were stable. Also, the viscosity values of the bio-solutions were in an applicable range to be used in 3D bio-printers. Cell viability and proliferation analyses documented that after printing with bio-solutions, cells continued to be viable in all groups. It was observed that cells printed within chitosan-HA composite hydrogel had peak expression levels for early and late stages osteogenic markers. It was concluded that cells within chitosan and chitosan-HA hydrogels had mineralized and differentiated osteogenically after 21 days of culture. It was also discovered that chitosan is superior to alginate, which is the most widely used solution preferred in bioprinting systems, in terms of cell proliferation and differentiation. Thus, applicability and printability of chitosan as a bio-printing solution were clearly demonstrated. Furthermore, it was proven that the presence of bone-like nanostructured HA in alginate and chitosan hydrogels improved cell viability, proliferation and osteogenic differentiation.

On the accuracy of analytical models of impurity segregation during directional melt crystallization and their applicability for quantitative calculations

NASA Astrophysics Data System (ADS)

Voloshin, A. E.; Prostomolotov, A. I.; Verezub, N. A.

2016-11-01

The paper deals with the analysis of the accuracy of some one-dimensional (1D) analytical models of the axial distribution of impurities in the crystal grown from a melt. The models proposed by Burton-Prim-Slichter, Ostrogorsky-Muller and Garandet with co-authors are considered, these models are compared to the results of a two-dimensional (2D) numerical simulation. Stationary solutions as well as solutions for the initial transient regime obtained using these models are considered. The sources of errors are analyzed, a conclusion is made about the applicability of 1D analytical models for quantitative estimates of impurity incorporation into the crystal sample as well as for the solution of the inverse problems.

Enhanced conformational sampling using replica exchange with concurrent solute scaling and hamiltonian biasing realized in one dimension.

PubMed

Yang, Mingjun; Huang, Jing; MacKerell, Alexander D

2015-06-09

Replica exchange (REX) is a powerful computational tool for overcoming the quasi-ergodic sampling problem of complex molecular systems. Recently, several multidimensional extensions of this method have been developed to realize exchanges in both temperature and biasing potential space or the use of multiple biasing potentials to improve sampling efficiency. However, increased computational cost due to the multidimensionality of exchanges becomes challenging for use on complex systems under explicit solvent conditions. In this study, we develop a one-dimensional (1D) REX algorithm to concurrently combine the advantages of overall enhanced sampling from Hamiltonian solute scaling and the specific enhancement of collective variables using Hamiltonian biasing potentials. In the present Hamiltonian replica exchange method, termed HREST-BP, Hamiltonian solute scaling is applied to the solute subsystem, and its interactions with the environment to enhance overall conformational transitions and biasing potentials are added along selected collective variables associated with specific conformational transitions, thereby balancing the sampling of different hierarchical degrees of freedom. The two enhanced sampling approaches are implemented concurrently allowing for the use of a small number of replicas (e.g., 6 to 8) in 1D, thus greatly reducing the computational cost in complex system simulations. The present method is applied to conformational sampling of two nitrogen-linked glycans (N-glycans) found on the HIV gp120 envelope protein. Considering the general importance of the conformational sampling problem, HREST-BP represents an efficient procedure for the study of complex saccharides, and, more generally, the method is anticipated to be of general utility for the conformational sampling in a wide range of macromolecular systems.

Trans-dimensional Bayesian inversion of airborne electromagnetic data for 2D conductivity profiles

NASA Astrophysics Data System (ADS)

Hawkins, Rhys; Brodie, Ross C.; Sambridge, Malcolm

2018-02-01

This paper presents the application of a novel trans-dimensional sampling approach to a time domain airborne electromagnetic (AEM) inverse problem to solve for plausible conductivities of the subsurface. Geophysical inverse field problems, such as time domain AEM, are well known to have a large degree of non-uniqueness. Common least-squares optimisation approaches fail to take this into account and provide a single solution with linearised estimates of uncertainty that can result in overly optimistic appraisal of the conductivity of the subsurface. In this new non-linear approach, the spatial complexity of a 2D profile is controlled directly by the data. By examining an ensemble of proposed conductivity profiles it accommodates non-uniqueness and provides more robust estimates of uncertainties.

The 4D evolution of porosity during ongoing pressure-solution processes in NaCl using x-ray microtomography

NASA Astrophysics Data System (ADS)

Macente, Alice; Fusseis, Florian; Butler, Ian; Tudisco, Erika; Hall, Stephen; Andò, Edward

2016-04-01

Pressure-solution creep is a common deformation mechanism in the upper crust. It represents a mass transfer via dissolution-reprecipitation that critically affects the hydraulic properties of rocks. Successful management of safe radioactive storage sites in rock-salt deposits critically depends on an accurate knowledge of the hydro-mechanical behaviour of salt deposits. Despite numerous lab experiments that have been conducted, many aspects of pressure-solution are still poorly understood. There is little knowledge about the spatio-temporal evolution of porosity and permeability during pressure-solution creep. While rates of pressure-solution creep in silicates and carbonates are slow, which makes laboratory investigations of these materials impractical, compaction experiments have demonstrated that NaCl samples deform sufficiently fast to study pressure-solution creep in a lab environment at room temperature and modest loads. We present results from novel experiments that quantify the 4-dimensional (three spatial dimensions plus time) evolution of pressure-solution processes using in-situ x-ray microtomography. Our experiments are performed in custom made x-ray transparent presses. 5 mm diameter NaCl powder samples with a grain size of 250-300 μm are loaded dry into the press and pre-compacted to produce a starting aggregated material. The sample is then flooded with saturated NaCl solution and loaded uniaxially by means of a pneumatic actuator to a constant uniaxial stress. Different sample mixtures were tested, as well as different uniaxial loads. The resulting deformation of the samples is documented in 3-dimensional microtomographic datasets, acquired at regular time intervals. Image analysis allowed characterization of the microstructural evolution of the NaCl grains and the spatio-temporal distribution of porosity during ongoing mechanical and chemical compaction. The microtomography data have also been analysed with 3D Digital Image Correlation (3D-DIC or DVC) to quantify the fields of displacements in each direction, as well as volumetric and maximum shear strain fields. Following the approach described above, we have been able to quantify and characterize in 4D the evolution of pressure-solution creep and porosity distribution in relation to different sample materials and increasing uniaxial load. The presence of phyllosilicates (biotite) and more competent materials (glass beads) allowed pressure-solution to develop in a much shorter time compared to pure halite sample. The same trend is observed in samples experiencing bigger uniaxial loads (6.6 MPa v 1.6 MPa). We also found that, in the presence of phyllosilicates (biotite), pore size distribution clearly reflects the localisation of pressure-solution processes, as for natural stylolites. In the presence of glass beads, pressure-solution has a greater effect on the pore orientations rather than pore sizes. Our results extend the current understanding of the effect of pressure-solution creep on the mechanical and hydraulic properties of rocks, with implications for natural rock-salt, salt-based repository systems (nuclear and chemical waste storage) and salt mining.

A resolution approach of racemic phenylalanine with aqueous two-phase systems of chiral tropine ionic liquids.

PubMed

Wu, Haoran; Yao, Shun; Qian, Guofei; Yao, Tian; Song, Hang

2015-10-30

Aqueous two-phase systems (ATPS) based on tropine type chiral ionic liquids and inorganic salt solution were designed and prepared for the enantiomeric separation of racemic phenylalanine. The phase behavior of IL-based ATPS was comprehensive investigated, and phase equilibrium data were correlated by Merchuk equation. Various factors were also systematically investigated for their influence on separation efficiency. Under the appropriate conditions (0.13g/g [C8Tropine]pro, 35mg/g Cu(Ac)2, 20mg/g d,l-phenylalanine, 0.51g/g H2O and 0.30g/g K2HPO4), the enantiomeric excess value of phenylalanine in solid phase (mainly containing l-enantiomer) was 65%. Finally, the interaction mechanism was studied via 1D and 2D NMR. The results indicate that d-enantiomer of phenylalanine interacts more strongly with chiral ILs and Cu(2+) based on the chiral ion-pairs space coordination mechanism, which makes it tend to remain in the top IL-rich phase. By contrast, l-enantiomer is transferred into the solid phase. Above chiral ionic liquids aqueous two-phase systems have demonstrated obvious resolution to racemic phenylalanine and could be promising alterative resolution approach for racemic amino acids in aqueous circumstance. Copyright © 2015. Published by Elsevier B.V.

3D-Printing Technologies for Craniofacial Rehabilitation, Reconstruction, and Regeneration.

PubMed

Nyberg, Ethan L; Farris, Ashley L; Hung, Ben P; Dias, Miguel; Garcia, Juan R; Dorafshar, Amir H; Grayson, Warren L

2017-01-01

The treatment of craniofacial defects can present many challenges due to the variety of tissue-specific requirements and the complexity of anatomical structures in that region. 3D-printing technologies provide clinicians, engineers and scientists with the ability to create patient-specific solutions for craniofacial defects. Currently, there are three key strategies that utilize these technologies to restore both appearance and function to patients: rehabilitation, reconstruction and regeneration. In rehabilitation, 3D-printing can be used to create prostheses to replace or cover damaged tissues. Reconstruction, through plastic surgery, can also leverage 3D-printing technologies to create custom cutting guides, fixation devices, practice models and implanted medical devices to improve patient outcomes. Regeneration of tissue attempts to replace defects with biological materials. 3D-printing can be used to create either scaffolds or living, cellular constructs to signal tissue-forming cells to regenerate defect regions. By integrating these three approaches, 3D-printing technologies afford the opportunity to develop personalized treatment plans and design-driven manufacturing solutions to improve aesthetic and functional outcomes for patients with craniofacial defects.

3D-Printing Technologies for Craniofacial Rehabilitation, Reconstruction, and Regeneration

PubMed Central

Nyberg, Ethan L.; Farris, Ashley L.; Hung, Ben P.; Dias, Miguel; Garcia, Juan R.; Dorafshar, Amir H.; Grayson, Warren L.

2016-01-01

The treatment of craniofacial defects can present many challenges due to the variety of tissue-specific requirements and the complexity of anatomical structures in that region. 3D-printing technologies provide clinicians, engineers and scientists with the ability to create patient-specific solutions for craniofacial defects. Currently, there are 3 key strategies that utilize these technologies to restore both appearance and function to patients: rehabilitation, reconstruction and regeneration. In rehabilitation, 3D-printing can be used to create prostheses to replace or cover damaged tissues. Reconstruction, through plastic surgery, can also leverage 3D-printing technologies to create custom cutting guides, fixation devices, practice models and implanted medical devices to improve patient outcomes. Regeneration of tissue attempts to replace defects with biological materials. 3D-printing can be used to create either scaffolds or living, cellular constructs to signal tissue-forming cells to regenerate defect regions. By integrating these three approaches, 3D-printing technologies afford the opportunity to develop personalized treatment plans and design-driven manufacturing solutions to improve aesthetic and functional outcomes for patients with craniofacial defects. PMID:27295184

Contribution of Multi-GNSS Constellation to SLR-Derived Terrestrial Reference Frame

NASA Astrophysics Data System (ADS)

Sośnica, K.; Bury, G.; Zajdel, R.

2018-03-01

All satellites of new Global Navigation Satellite Systems (GNSS) are equipped with laser retroreflectors dedicated to Satellite Laser Ranging (SLR). This paper demonstrates the contribution of SLR tracking of multi-GNSS constellations to the improved SLR-derived reference frame and scientific products. We show a solution strategy with estimating satellite orbits, SLR station coordinates, geocenter coordinates, and Earth rotation parameters using SLR observations to 2 Laser Geodynamics Satellites (LAGEOS) and 55 GNSS satellites: 1 GPS, 31 Globalnaya Navigatsionnaya Sputnikovaya Sistema, 18 Galileo, 3 BeiDou Inclined Geosynchronous Orbit, 1 BeiDou Medium Earth Orbit, and 1 Quasi-Zenith Satellite System satellite for the period 2014.0-2017.4. Due to a substantial number of GNSS observations, the number of weekly solutions for some SLR stations, for example, Arkhyz, Komsomolsk, Altay, and Brasilia, is larger up to 41% in the combined LAGEOS + GNSS solution when compared to the LAGEOS-only solution. The SLR observations to GNSS can transfer the orientation of the reference frame from GNSS to SLR solutions. As a result, the SLR-derived pole coordinates and length-of-day estimates become more consistent with GNSS microwave-based results. The root-mean-square errors of length-of-day are reduced from 122.5 μs/d to 43.0 μs/d, whereas mean offsets are reduced from -81.6 μs/d to 0.5 μs/d in LAGEOS only and in the combined LAGEOS + GNSS solutions, respectively.

On the explicit versus family solution of the fully diurnal photochemical equations of the stratosphere

NASA Technical Reports Server (NTRS)

Austin, John

1991-01-01

The family approach used to solve chemical equations is examined by integrating a heirarchy of versions of a 2D model of stratospheric chemistry and transport on an isentropic surface. Errors of up to 20 percent in radical concentrations can result from the use of a small number of families; the use of more families increases the accuracy of the solutions. The minimum number of families which can be used to provide an accurate solution is discussed, and the parameterization of long-time-scale species is recommended for making the model more efficient. The most pervasive errors are found in calculations of the concentrations of radical species, a problem which can lead to errors in predicting O3 over the long run. Methods for improving the schemes are presented, emphasizing the possibility of producing an improved 3D model.

NMR analysis of cross strand aromatic interactions in an 8 residue hairpin and a 14 residue three stranded β-sheet peptide.

PubMed

Sonti, Rajesh; Rai, Rajkishor; Ragothama, Srinivasarao; Balaram, Padmanabhan

2012-12-13

Cross strand aromatic interactions between a facing pair of phenylalanine residues in antiparallel β-sheet structures have been probed using two structurally defined model peptides. The octapeptide Boc-LFV(D)P(L)PLFV-OMe (peptide 1) favors the β-hairpin conformation nucleated by the type II' β-turn formed by the (D)Pro-(L)Pro segment, placing Phe2 and Phe7 side chains in proximity. Two centrally positioned (D)Pro-(L)Pro segments facilitate the three stranded β-sheet formation in the 14 residue peptide Boc-LFV(D)P(L)PLFVA(D)P(L)PLFV-OMe (peptide 2) in which the Phe2/Phe7 orientations are similar to that in the octapeptide. The anticipated folded conformations of peptides 1 and 2 are established by the delineation of intramolecularly hydrogen bonded NH groups and by the observation of specific cross strand NOEs. The observation of ring current shifted aromatic protons is a diagnostic of close approach of the Phe2 and Phe7 side chains. Specific assignment of aromatic proton resonances using HSQC and HSQC-TOCSY methods allow an analysis of interproton NOEs between the spatially proximate aromatic rings. This approach facilitates specific assignments in systems containing multiple aromatic rings in spectra at natural abundance. Evidence is presented for a dynamic process which invokes a correlated conformational change about the C(α)-C(β)(χ(1)) bond for the pair of interacting Phe residues. NMR results suggest that aromatic ring orientations observed in crystals are maintained in solution. Anomalous temperature dependence of ring current induced proton chemical shifts suggests that solvophobic effects may facilitate aromatic ring clustering in apolar solvents.

Physical and optical properties of DCJTB dye for OLED display applications: Experimental and theoretical investigation

NASA Astrophysics Data System (ADS)

Kurban, Mustafa; Gündüz, Bayram

2017-06-01

In this study, 4-(dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran (DCJTB) was achieved using the experimental and theoretical studies. The electronic, optical and spectroscopic properties of DCJTB molecule were first investigated by performing experimental both solution and thin film techniques and then theoretical calculations. Theoretical results showed that one intense electronic transition is 505.26 nm a quite reasonable and agreement with the measured experimental data 505.00 and 503 nm with solution technique and film technique, respectively. Experimental and simple models were also taken into consideration to calculate the optical refractive index (n) of DCJTB molecule. The structural and electronic properties were next calculated using density functional theory (DFT) with B3LYP/6-311G (d, p) basis set. UV, FT-IR spectra characteristics and the electronic properties, such as frontier orbitals, and band gap energy (Eg) of DCJTB were also recorded time-dependent (TD) DFT approach. The theoretical Eg value were found to be 2.269 eV which is consistent with experimental results obtained from solution technique for THF solvent (2.155 eV) and literature (2.16 eV). The results herein obtained reveal that solution is simple, cost-efficient and safe for optoelectronic applications when compared with film technique.

Monitoring the Impact of Solution Concepts within a Given Problematic

NASA Astrophysics Data System (ADS)

Cavallucci, Denis; Rousselot, François; Zanni, Cecilia

It is acknowledged that one of the most critical issues facing today’s organizations concerns the substantial leaps required to methodologically structure innovation. Among other published work, some suggest that a complete rethinking of current practices is required. In this article, we propose a methodology aiming at providing controlled R&D choices based on a monitoring of the impact Solution Concepts provoke on a problematic situation. Initially this problematic situation is modeled in a graph form, namely a Problem Graph. It has the objective to assists R&D managers when choosing which activities to support and bring them concrete arguments to defend their choices. We postulate that by improving the robustness of such approaches we help deciders to switch from intuitive decisions (mostly built upon their past experiences, fear regarding risks, and awareness of the company’s level of acceptance of novelties) to thoroughly constructed inventive problem solving strategies. Our approach will be discussed using a computer application that illustrates our hypothesis after being tested in several industrial applications.

Quantitative Comparisons of a Coarse-Grid LES with Experimental Data for Backward-Facing Step Flow

NASA Astrophysics Data System (ADS)

McDonough, J. M.

1999-11-01

A novel approach to LES employing an additive decomposition of both solutions and governing equations (similar to ``multi-level'' approaches of Dubois et al.,Dynamic Multilevel Methods and the Simulation of Turbulence, Cambridge University Press, 1999) is presented; its main structural features are lack of filtering of governing equations (instead, solutions are filtered to remove aliasing due to under resolution) and direct modeling of subgrid-scale primitive variables (rather than modeling their correlations) in the manner proposed by Hylin and McDonough (Int. J. Fluid Mech. Res. 26, 228-256, 1999). A 2-D implementation of this formalism is applied to the backward-facing step flow studied experimentally by Driver and Seegmiller (AIAA J. 23, 163-171, 1985) and Driver et al. (AIAA J. 25, 914-919, 1987), and run on grids sufficiently coarse to permit easy extension to 3-D, industrially-realistic problems. Comparisons of computed and experimental mean quantities (velocity profiles, turbulence kinetic energy, reattachment lengths, etc.) and effects of grid refinement will be presented.

Combined magnetic vector-scalar potential finite element computation of 3D magnetic field and performance of modified Lundell alternators in Space Station applications. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Wang, Ren H.

1991-01-01

A method of combined use of magnetic vector potential (MVP) based finite element (FE) formulations and magnetic scalar potential (MSP) based FE formulations for computation of three-dimensional (3D) magnetostatic fields is developed. This combined MVP-MSP 3D-FE method leads to considerable reduction by nearly a factor of 3 in the number of unknowns in comparison to the number of unknowns which must be computed in global MVP based FE solutions. This method allows one to incorporate portions of iron cores sandwiched in between coils (conductors) in current-carrying regions. Thus, it greatly simplifies the geometries of current carrying regions (in comparison with the exclusive MSP based methods) in electric machinery applications. A unique feature of this approach is that the global MSP solution is single valued in nature, that is, no branch cut is needed. This is again a superiority over the exclusive MSP based methods. A Newton-Raphson procedure with a concept of an adaptive relaxation factor was developed and successfully used in solving the 3D-FE problem with magnetic material anisotropy and nonlinearity. Accordingly, this combined MVP-MSP 3D-FE method is most suited for solution of large scale global type magnetic field computations in rotating electric machinery with very complex magnetic circuit geometries, as well as nonlinear and anisotropic material properties.

Dechlorination of chloropicrin and 1,3-dichloropropene by hydrogen sulfide species: redox and nucleophilic substitution reactions.

PubMed

Zheng, Wei; Yates, Scott R; Papiernik, Sharon K; Guo, Mingxin; Gan, Jianying

2006-03-22

The chlorinated fumigants chloropicrin (trichloronitromethane) and 1,3-dichloropropene (1,3-D) are extensively used in agricultural production for the control of soilborne pests. The reaction of these two fumigants with hydrogen sulfide species (H2S and HS-) was examined in well-defined anoxic aqueous solutions. Chloropicrin underwent an extremely rapid redox reaction in the hydrogen sulfide solution. Transformation products indicated reductive dechlorination of chloropicrin by hydrogen sulfide species to produce dichloro- and chloronitromethane. The transformation of chloropicrin in hydrogen sulfide solution significantly increased with increasing pH, indicating that H2S is less reactive toward chloropicrin than HS- is. For both 1,3-D isomers, kinetics and transformation products analysis revealed that the reaction between 1,3-D and hydrogen sulfide species is an S(N)2 nucleophilic substitution process, in which the chlorine at C3 of 1,3-D is substituted by the sulfur nucleophile to form corresponding mercaptans. The 50% disappearance time (DT50) of 1,3-D decreased with increasing hydrogen sulfide species concentration at a constant pH. Transformation of 1,3-D was more rapid at high pH, suggesting that the reactivity of hydrogen sulfide species in the experimental system stems primarily from HS-. Because of the relatively low smell threshold values and potential environmental persistence of organic sulfur products yielded by the reaction of 1,3-D and HS-, the effects of reduced sulfide species should be considered in the development of alternative fumigation practices, especially in the integrated application of sulfur-containing fertilizers.

Scalable solution-phase epitaxial growth of symmetry-mismatched heterostructures on two-dimensional crystal soft template.

PubMed

Lin, Zhaoyang; Yin, Anxiang; Mao, Jun; Xia, Yi; Kempf, Nicholas; He, Qiyuan; Wang, Yiliu; Chen, Chih-Yen; Zhang, Yanliang; Ozolins, Vidvuds; Ren, Zhifeng; Huang, Yu; Duan, Xiangfeng

2016-10-01

Epitaxial heterostructures with precisely controlled composition and electronic modulation are of central importance for electronics, optoelectronics, thermoelectrics, and catalysis. In general, epitaxial material growth requires identical or nearly identical crystal structures with small misfit in lattice symmetry and parameters and is typically achieved by vapor-phase depositions in vacuum. We report a scalable solution-phase growth of symmetry-mismatched PbSe/Bi 2 Se 3 epitaxial heterostructures by using two-dimensional (2D) Bi 2 Se 3 nanoplates as soft templates. The dangling bond-free surface of 2D Bi 2 Se 3 nanoplates guides the growth of PbSe crystal without requiring a one-to-one match in the atomic structure, which exerts minimal restriction on the epitaxial layer. With a layered structure and weak van der Waals interlayer interaction, the interface layer in the 2D Bi 2 Se 3 nanoplates can deform to accommodate incoming layer, thus functioning as a soft template for symmetry-mismatched epitaxial growth of cubic PbSe crystal on rhombohedral Bi 2 Se 3 nanoplates. We show that a solution chemistry approach can be readily used for the synthesis of gram-scale PbSe/Bi 2 Se 3 epitaxial heterostructures, in which the square PbSe (001) layer forms on the trigonal/hexagonal (0001) plane of Bi 2 Se 3 nanoplates. We further show that the resulted PbSe/Bi 2 Se 3 heterostructures can be readily processed into bulk pellet with considerably suppressed thermal conductivity (0.30 W/m·K at room temperature) while retaining respectable electrical conductivity, together delivering a thermoelectric figure of merit ZT three times higher than that of the pristine Bi 2 Se 3 nanoplates at 575 K. Our study demonstrates a unique epitaxy mode enabled by the 2D nanocrystal soft template via an affordable and scalable solution chemistry approach. It opens up new opportunities for the creation of diverse epitaxial heterostructures with highly disparate structures and functions.

Scalable solution-phase epitaxial growth of symmetry-mismatched heterostructures on two-dimensional crystal soft template

PubMed Central

Lin, Zhaoyang; Yin, Anxiang; Mao, Jun; Xia, Yi; Kempf, Nicholas; He, Qiyuan; Wang, Yiliu; Chen, Chih-Yen; Zhang, Yanliang; Ozolins, Vidvuds; Ren, Zhifeng; Huang, Yu; Duan, Xiangfeng

2016-01-01

Epitaxial heterostructures with precisely controlled composition and electronic modulation are of central importance for electronics, optoelectronics, thermoelectrics, and catalysis. In general, epitaxial material growth requires identical or nearly identical crystal structures with small misfit in lattice symmetry and parameters and is typically achieved by vapor-phase depositions in vacuum. We report a scalable solution-phase growth of symmetry-mismatched PbSe/Bi2Se3 epitaxial heterostructures by using two-dimensional (2D) Bi2Se3 nanoplates as soft templates. The dangling bond–free surface of 2D Bi2Se3 nanoplates guides the growth of PbSe crystal without requiring a one-to-one match in the atomic structure, which exerts minimal restriction on the epitaxial layer. With a layered structure and weak van der Waals interlayer interaction, the interface layer in the 2D Bi2Se3 nanoplates can deform to accommodate incoming layer, thus functioning as a soft template for symmetry-mismatched epitaxial growth of cubic PbSe crystal on rhombohedral Bi2Se3 nanoplates. We show that a solution chemistry approach can be readily used for the synthesis of gram-scale PbSe/Bi2Se3 epitaxial heterostructures, in which the square PbSe (001) layer forms on the trigonal/hexagonal (0001) plane of Bi2Se3 nanoplates. We further show that the resulted PbSe/Bi2Se3 heterostructures can be readily processed into bulk pellet with considerably suppressed thermal conductivity (0.30 W/m·K at room temperature) while retaining respectable electrical conductivity, together delivering a thermoelectric figure of merit ZT three times higher than that of the pristine Bi2Se3 nanoplates at 575 K. Our study demonstrates a unique epitaxy mode enabled by the 2D nanocrystal soft template via an affordable and scalable solution chemistry approach. It opens up new opportunities for the creation of diverse epitaxial heterostructures with highly disparate structures and functions. PMID:27730211

Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems.

PubMed

Veeraraghavan, Srikant; Mazziotti, David A

2014-03-28

We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems. While wave function approaches to Hartree-Fock theory yield an upper bound to the Hartree-Fock energy, we derive a semidefinite relaxation of Hartree-Fock theory that yields a rigorous lower bound on the Hartree-Fock energy. We also develop an upper-bound algorithm in which Hartree-Fock theory is cast as a SDP with a nonconvex constraint on the rank of the matrix variable. Equality of the upper- and lower-bound energies guarantees that the computed solution is the globally optimal solution of Hartree-Fock theory. The work extends a previously presented method for closed-shell systems [S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502-R (2014)]. For strongly correlated systems the SDP approach provides an alternative to the locally optimized Hartree-Fock energies and densities with a certificate of global optimality. Applications are made to the potential energy curves of C2, CN, Cr2, and NO2.

EFFECT OF DEUTERIUM OXIDE ON LOCAL ANESTHETIC ACTIVITY OF PROCAINE

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

Susina, S.V.; Hiter, F.D.; Siegel, F.P.

1962-12-01

Since it appears that D/sub 2/O is toxic in animals only when the concentration in the body fluids reaches high levels (> 20%), and since D/sub 2/O resembles the common solvent protium oxide more closely than any other, possible pharmaceutical applications of this solvent were explored. In studies in mice, D/ sub 2/O was used as a solvent for procaine and the effect on the stability and local anesthetic activity was noted. The ED/sub 50/ was determined by the method using corneal sensitivity, and comparison was made with procaine solutions in H/ sub 2/O. In H/sub 2/O the ED/sub 50/more » was 1.8% while in D/sub 2/O it was 1.0%. The LD/sub 50/was determined by intraperitoneal injection in mice. There appeared to be no significant difference in the toxicity of procaine in either solvent. Stability studies indicate that procaine is more stable in D/sub 2/O than H/sub 2/O at apparent pH values of 8.0, 8.5, and 9.0. Hence, the increased local anesthetic activity of procaine in D/sub 2/O may be accounted for by the fact that procaine free base is more stable in D/sub 2/O solutions, or that at the same apparent pH a D/sub 2/O solution of procaine will contain more free base than in the corresponding aqueous solution. (H.H.D.)« less

Exact solutions of a hierarchy of mixing speeds models

NASA Astrophysics Data System (ADS)

Cornille, H.; Platkowski, T.

1992-07-01

This paper presents several new aspects of discrete kinetic theory (DKT). First a hierarchy of d-dimensional (d=1,2,3) models is proposed with (2d+3) velocities and three moduli speeds: 0, 2, and a third one that can be arbitrary. It is assumed that the particles at rest have an internal energy which, for microscopic collisions, supplies for the loss of the kinetic energy. In a more general way than usual, collisions are allowed that mix particles with different speeds. Second, for the (1+1)-dimensional restriction of the systems of PDE for these models which have two independent quadratic collision terms we construct different exact solutions. The usual types of exact solutions are studied: periodic solutions and shock wave solutions obtained from the standard linearization of the scalar Riccati equations called Riccatian shock waves. Then other types of solutions of the coupled Riccati equations are found called non-Riccatian shock waves and they are compared with the previous ones. The main new result is that, between the upstream and downstream states, these new solutions are not necessarily monotonous. Further, for the shock problem, a two-dimensional dynamical system of ODE is solved numerically with limit values corresponding to the upstream and downstream states. As a by-product of this study two new linearizations for the Riccati coupled equations with two functions are proposed.

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

Dubrovsky, V. G.; Topovsky, A. V.

New exact solutions, nonstationary and stationary, of Veselov-Novikov (VN) equation in the forms of simple nonlinear and linear superpositions of arbitrary number N of exact special solutions u{sup (n)}, n= 1, Horizontal-Ellipsis , N are constructed via Zakharov and Manakov {partial_derivative}-dressing method. Simple nonlinear superpositions are represented up to a constant by the sums of solutions u{sup (n)} and calculated by {partial_derivative}-dressing on nonzero energy level of the first auxiliary linear problem, i.e., 2D stationary Schroedinger equation. It is remarkable that in the zero energy limit simple nonlinear superpositions convert to linear ones in the form of the sums ofmore » special solutions u{sup (n)}. It is shown that the sums u=u{sup (k{sub 1})}+...+u{sup (k{sub m})}, 1 Less-Than-Or-Slanted-Equal-To k{sub 1} < k{sub 2} < Horizontal-Ellipsis < k{sub m} Less-Than-Or-Slanted-Equal-To N of arbitrary subsets of these solutions are also exact solutions of VN equation. The presented exact solutions include as superpositions of special line solitons and also superpositions of plane wave type singular periodic solutions. By construction these exact solutions represent also new exact transparent potentials of 2D stationary Schroedinger equation and can serve as model potentials for electrons in planar structures of modern electronics.« less

Influence of ion sterics on diffusiophoresis and electrophoresis in concentrated electrolytes

NASA Astrophysics Data System (ADS)

Stout, Robert F.; Khair, Aditya S.

2017-01-01

We quantify the diffusiophoresis and electrophoresis of a uniformly charged, spherical colloid in a binary electrolyte using modified Poisson-Nernst-Planck equations that account for steric repulsion between finite sized ions. Specifically, we utilize the Bikerman (Bik) lattice gas model and the Carnahan-Starling (CS) and Boublik-Mansoori-Carnahan-Starling-Leland (BMCSL) equations of state for monodisperse and polydisperse, respectively, hard spheres. We compute the phoretic mobility for weak applied fields using an asymptotic approach for thin diffuse layers, where ion steric effects are expected to be most prevalent. The thin diffuse layer limit requires λD/R →0 , where λD is the Debye screening length and R is the particle radius; this limit is readily attained for micron-sized colloids in concentrated electrolytic solutions. It is well known that the classic Poisson-Boltzmann (PB) model for pointlike, noninteracting ions leads to a prediction of a maximum in both the diffusiophoretic and electrophoretic mobilities with increasing particle zeta potential (at fixed λD/R ). In contrast, we find that ion sterics essentially eliminate this maximum (for reasonably attainable zeta potentials) and increase the mobility relative to PB. Next, we consider the more experimentally relevant case of a particle with a constant surface charge density and vary the electrolyte concentration, neglecting charge regulation on surface active sites. Rather surprisingly, there is little difference between the predictions of the four models (PB, Bik, CS, and BMCSL) for electrophoretic mobility in concentrated solutions, at reasonable surface charge densities (˜1 -10 μ C /cm2 ). This is because as the concentration increases, the zeta potential is reduced (to below the thermal voltage for concentrations above about 1 M) and therefore the diffuse layer structure is largely unaffected by ion sterics. For gradients of symmetric electrolytes (equal diffusivities, charge, and size) diffusiophoresis is also essentially unaffected by ion sterics, with a mobility that approaches zero with increasing concentration, just as in electrophoresis. For gradients of asymmetric electrolytes, the difference in diffusivities of the cation and anions leads to an induced electric field that acts on the charged particle. Importantly, we show that ion sterics leads to an excess contribution to the induced electric field, which increases rapidly with concentration. This increase overwhelms the accompanying decrease in zeta potential. The result is the diffusiophoretic mobility increases with concentration, rather than approaching zero. Therefore, diffusiophoresis could be an appealing alternative transport mechanism to electrophoresis in concentrated electrolyte solutions.

1 : 2 Adducts of copper(I) halides with 1,2-bis(di-2-pyridylphosphino)ethane: solid state and solution structural studies and antitumour activity.

PubMed

Bowen, Richard J; Navarro, Maribel; Shearwood, Anne-Marie J; Healy, Peter C; Skelton, Brian W; Filipovska, Aleksandra; Berners-Price, Susan J

2009-12-28

The 1 : 2 adducts of copper(I) halides with 1,2-bis(2-pyridylphosphino)ethane (d2pype) have been synthesized and solution properties characterized by variable temperature (1)H, (31)P and (65)Cu NMR spectroscopy. Single-crystal structure determinations for the chloride, bromide and iodide complexes show these to crystallize from acetonitrile in the triclinic space group P1 as isostructural centrosymmetric dimers [(d2pype)Cu(mu-d2pype)(2)Cu(d2pype)]X(2).(solvent) with a approximately 12.6, b approximately 12.7, c approximately 15.3 A, alpha approximately 84, beta approximately 67, gamma approximately 84 degrees. In contrast to the analogous AuCl:2(d2pype) and AgNO(3):2(d2pype) adducts, in solution these CuX:2(d2pype) adducts (where X = Cl, Br and I) exist almost exclusively as bis-chelated monomeric [Cu(d2pype)(2)]X; evidence for an equilibrium between monomeric and dimeric forms is detected only for the CuCl adduct in methanol. Cytotoxicity studies in two human breast cancer lines and two matched liver progenitor cell lines indicate that [Cu(d2pype)(2)]Cl is non selectively toxic to both non-tumourigenic and tumourigenic cells. However, the analogous Au(I) compound [Au(d2pype)(2)]Cl, is toxic to highly tumourigenic cells and more selective in its toxicity to tumourigenic cells compared to non-tumourigenic cells. The significance of these results to the further development of selective, mitochondria-targeted, Au(I) antitumour complexes is discussed.

Effect of increased groundwater viscosity on the remedial performance of surfactant-enhanced air sparging

NASA Astrophysics Data System (ADS)

Choi, Jae-Kyeong; Kim, Heonki; Kwon, Hobin; Annable, Michael D.

2018-03-01

The effect of groundwater viscosity control on the performance of surfactant-enhanced air sparging (SEAS) was investigated using 1- and 2-dimensional (1-D and 2-D) bench-scale physical models. The viscosity of groundwater was controlled by a thickener, sodium carboxymethylcellulose (SCMC), while an anionic surfactant, sodium dodecylbenzene sulfonate (SDBS), was used to control the surface tension of groundwater. When resident DI water was displaced with a SCMC solution (500 mg/L), a SDBS solution (200 mg/L), and a solution with both SCMC (500 mg/L) and SDBS (200 mg/L), the air saturation for sand-packed columns achieved by air sparging increased by 9.5%, 128%, and 154%, respectively, (compared to that of the DI water-saturated column). When the resident water contained SCMC, the minimum air pressure necessary for air sparging processes increased, which is considered to be responsible for the increased air saturation. The extent of the sparging influence zone achieved during the air sparging process using the 2-D model was also affected by viscosity control. Larger sparging influence zones (de-saturated zone due to air injection) were observed for the air sparging processes using the 2-D model initially saturated with high-viscosity solutions, than those without a thickener in the aqueous solution. The enhanced air saturations using SCMC for the 1-D air sparging experiment improved the degradative performance of gaseous oxidation agent (ozone) during air sparging, as measured by the disappearance of fluorescence (fluorescein sodium salt). Based on the experimental evidence generated in this study, the addition of a thickener in the aqueous solution prior to air sparging increased the degree of air saturation and the sparging influence zone, and enhanced the remedial potential of SEAS for contaminated aquifers.

Development of FullWave : Hot Plasma RF Simulation Tool

NASA Astrophysics Data System (ADS)

Svidzinski, Vladimir; Kim, Jin-Soo; Spencer, J. Andrew; Zhao, Liangji; Galkin, Sergei

2017-10-01

Full wave simulation tool, modeling RF fields in hot inhomogeneous magnetized plasma, is being developed. The wave equations with linearized hot plasma dielectric response are solved in configuration space on adaptive cloud of computational points. The nonlocal hot plasma dielectric response is formulated in configuration space without limiting approximations by calculating the plasma conductivity kernel based on the solution of the linearized Vlasov equation in inhomogeneous magnetic field. This approach allows for better resolution of plasma resonances, antenna structures and complex boundaries. The formulation of FullWave and preliminary results will be presented: construction of the finite differences for approximation of derivatives on adaptive cloud of computational points; model and results of nonlocal conductivity kernel calculation in tokamak geometry; results of 2-D full wave simulations in the cold plasma model in tokamak geometry using the formulated approach; results of self-consistent calculations of hot plasma dielectric response and RF fields in 1-D mirror magnetic field; preliminary results of self-consistent simulations of 2-D RF fields in tokamak using the calculated hot plasma conductivity kernel; development of iterative solver for wave equations. Work is supported by the U.S. DOE SBIR program.

A Study of Dip-Coatable, High-Capacitance Ion Gel Dielectrics for 3D EWOD Device Fabrication

PubMed Central

Clement, Carlos E.; Jiang, Dongyue; Thio, Si Kuan; Park, Sung-Yong

2017-01-01

We present a dip-coatable, high-capacitance ion gel dielectric for scalable fabrication of three-dimensional (3D) electrowetting-on-dielectric (EWOD) devices such as an n × n liquid prism array. Due to the formation of a nanometer-thick electric double layer (EDL) capacitor, an ion gel dielectric offers two to three orders higher specific capacitance (c ≈ 10 μF/cm2) than that of conventional dielectrics such as SiO2. However, the previous spin-coating method used for gel layer deposition poses several issues for 3D EWOD device fabrication, particularly when assembling multiple modules. Not only does the spin-coating process require multiple repetitions per module, but the ion gel layer also comes in risks of damage or contamination due to handling errors caused during assembly. In addition, it was observed that the chemical formulation previously used for the spin-coating method causes the surface defects on the dip-coated gel layers and thus leads to poor EWOD performance. In this paper, we alternatively propose a dip-coating method with modified gel solutions to obtain defect-free, functional ion gel layers without the issues arising from the spin-coating method for 3D device fabrication. A dip-coating approach offers a single-step coating solution with the benefits of simplicity, scalability, and high throughput for deposition of high-capacitance gel layers on non-planar EWOD devices. An ion gel solution was prepared by combining the [EMIM][TFSI] ionic liquid and the [P(VDF-HFP)] copolymer at various wt % ratios in acetone solvent. Experimental studies were conducted to fully understand the effects of chemical composition ratios in the gel solution and how varying thicknesses of ion gel and Teflon layers affects EWOD performance. The effectiveness and potentiality of dip-coatable gel layers for 3D EWOD devices have been demonstrated through fabricating 5 × 1 arrayed liquid prisms using a single-step dip-coating method. Each prism module has been individually controlled to achieve spatial beam steering without the need for bulky mechanical moving parts. PMID:28772400

A Study of Dip-Coatable, High-Capacitance Ion Gel Dielectrics for 3D EWOD Device Fabrication.

PubMed

Clement, Carlos E; Jiang, Dongyue; Thio, Si Kuan; Park, Sung-Yong

2017-01-05

We present a dip-coatable, high-capacitance ion gel dielectric for scalable fabrication of three-dimensional (3D) electrowetting-on-dielectric (EWOD) devices such as an n × n liquid prism array. Due to the formation of a nanometer-thick electric double layer (EDL) capacitor, an ion gel dielectric offers two to three orders higher specific capacitance ( c ≈ 10 μF/cm²) than that of conventional dielectrics such as SiO₂. However, the previous spin-coating method used for gel layer deposition poses several issues for 3D EWOD device fabrication, particularly when assembling multiple modules. Not only does the spin-coating process require multiple repetitions per module, but the ion gel layer also comes in risks of damage or contamination due to handling errors caused during assembly. In addition, it was observed that the chemical formulation previously used for the spin-coating method causes the surface defects on the dip-coated gel layers and thus leads to poor EWOD performance. In this paper, we alternatively propose a dip-coating method with modified gel solutions to obtain defect-free, functional ion gel layers without the issues arising from the spin-coating method for 3D device fabrication. A dip-coating approach offers a single-step coating solution with the benefits of simplicity, scalability, and high throughput for deposition of high-capacitance gel layers on non-planar EWOD devices. An ion gel solution was prepared by combining the [EMIM][TFSI] ionic liquid and the [P(VDF-HFP)] copolymer at various wt % ratios in acetone solvent. Experimental studies were conducted to fully understand the effects of chemical composition ratios in the gel solution and how varying thicknesses of ion gel and Teflon layers affects EWOD performance. The effectiveness and potentiality of dip-coatable gel layers for 3D EWOD devices have been demonstrated through fabricating 5 × 1 arrayed liquid prisms using a single-step dip-coating method. Each prism module has been individually controlled to achieve spatial beam steering without the need for bulky mechanical moving parts.

M-theory superstrata and the MSW string

DOE PAGES

Bena, Iosif; Martinec, Emil; Turton, David; ...

2017-06-26

The low-energy description of wrapped M5 branes in compactifications of M-theory on a Calabi-Yau threefold times a circle is given by a conformal field theory studied by Maldacena, Strominger and Witten and known as the MSW CFT. Taking the threefold to be T 6 or K3×T 2, we construct a map between a sub-sector of this CFT and a sub-sector of the D1-D5 CFT. We demonstrate this map by considering a set of D1-D5 CFT states that have smooth horizonless bulk duals, and explicitly constructing the supergravity solutions dual to the corresponding states of the MSW CFT. We thus obtainmore » the largest known class of solutions dual to MSW CFT microstates, and demonstrate that five-dimensional ungauged supergravity admits much larger families of smooth horizonless solutions than previously known.« less

Method and system for suppression of stimulated Raman scattering in laser materials

DOEpatents

Caird, John A; Bayramian, Andrew J; Ebbers, Christopher A

2013-11-19

A composition of matter is provided having the general chemical formula K(H,D).sub.2P(.sup.16O.sub.x,.sup.18O.sub.y).sub.4, where x<0.998 or y>0.002, and x+y.apprxeq.1. Additionally, a method of fabricating an optical material by growth from solution is provided. The method includes providing a solution including a predetermined percentage of (H,D).sub.2.sup.16O and a predetermined percentage of (H,D).sub.2.sup.18O, providing a seed crystal, and supporting the seed crystal on a platform. The method also includes immersing the seed crystal in the solution and forming the optical material. The optical material has the general chemical formula K(H,D).sub.2P(.sup.16O.sub.x,.sup.18O.sub.y).sub.4, where x<0.998 or y>0.002, and x+y.apprxeq.1.

Method and system for suppression of stimulated Raman scattering in laser materials

DOEpatents

Caird, John A.; Bayramian, Andrew J.; Ebbers, Christopher A.

2015-07-14

A composition of matter is provided having the general chemical formula K(H,D).sub.2P(.sup.16O.sub.x,.sup.18O.sub.y).sub.4, where x<0.998 or y>0.002, and x+y.apprxeq.1. Additionally, a method of fabricating an optical material by growth from solution is provided. The method includes providing a solution including a predetermined percentage of (H,D).sub.2.sup.16O and a predetermined percentage of (H,D).sub.2.sup.18O, providing a seed crystal, and supporting the seed crystal on a platform. The method also includes immersing the seed crystal in the solution and forming the optical material. The optical material has the general chemical formula K(H,D).sub.2P(.sup.16O.sub.x,.sup.18O.sub.y).sub.4, where x<0.998 or y>0.002, and x+y.apprxeq.1.

High-beta analytic equilibria in circular, elliptical, and D-shaped large aspect ratio axisymmetric configurations with poloidal and toroidal flows

NASA Astrophysics Data System (ADS)

López, O. E.; Guazzotto, L.

2017-03-01

The Grad-Shafranov-Bernoulli system of equations is a single fluid magnetohydrodynamical description of axisymmetric equilibria with mass flows. Using a variational perturbative approach [E. Hameiri, Phys. Plasmas 20, 024504 (2013)], analytic approximations for high-beta equilibria in circular, elliptical, and D-shaped cross sections in the high aspect ratio approximation are found, which include finite toroidal and poloidal flows. Assuming a polynomial dependence of the free functions on the poloidal flux, the equilibrium problem is reduced to an inhomogeneous Helmholtz partial differential equation (PDE) subject to homogeneous Dirichlet conditions. An application of the Green's function method leads to a closed form for the circular solution and to a series solution in terms of Mathieu functions for the elliptical case, which is valid for arbitrary elongations. To extend the elliptical solution to a D-shaped domain, a boundary perturbation in terms of the triangularity is used. A comparison with the code FLOW [L. Guazzotto et al., Phys. Plasmas 11(2), 604-614 (2004)] is presented for relevant scenarios.

A one- and two-dimensional NMR study of the B to Z transition of (m5dC-dG)3 in methanolic solution.

PubMed Central

Feigon, J; Wang, A H; van der Marel, G A; Van Boom, J H; Rich, A

1984-01-01

The deoxyribose hexanucleoside pentaphosphate (m5dC-dG)3 has been studied by 500 MHz 1H NMR in D2O (0.1 M NaCl) and in D2O/deuterated methanol mixtures. Two conformations, in slow equilibrium on the NMR time scale, were detected in methanolic solution. Two-dimensional nuclear Overhauser effect (NOE) experiments were used to assign the base and many of the sugar resonances as well as to determine structural features for both conformations. The results were consistent with the an equilibrium in solution between B-DNA and Z-DNA. The majority of the molecules have a B-DNA structure in low-salt D2O and a Z-DNA structure at high methanol concentrations. A cross-strand NOE between methyl groups on adjacent cytosines is observed for Z-DNA but not B-DNA. The B-DNA conformation predominates at low methanol concentrations and is stabilized by increasing temperature, while the Z-DNA conformation predominates at high methanol concentrations and low temperatures. 31P NMR spectra gave results consistent with those obtained by 1H NMR. Comparison of the 31P spectra with those obtained on poly(dG-m5dC) allow assignment of the lower field resonances to GpC in the Z conformation. PMID:6694910

Raman intensity as a probe of concentration near a crystal growing in solution

NASA Technical Reports Server (NTRS)

Wilkinson, R. Allen

1989-01-01

The feasibility of using Raman spectral scattering signals for measurements of concentration profiles near a crystal interface during growth or dissolution is discussed. With KH2PO4 (KDP) as a test material, optical multichannel analyzer (OMA) detection of a solute Raman vibrational band provided direct quantification of solute concentration with band intensity. The intersection of incident laser and Raman collection optics provided 3-D selective point measurements of the solution concentration field. Unlike many other techniques, the Raman band intensity is not sensitive to the typical temperature variations. Precision calibration of Raman intensity versus KDP concentration with less than 1 pct standard deviation error levels was demonstrated. A fiber optic, which sampled incident laser intensity and coupled it to the OMA, provided a fully synchronized monitor of fluctuations in laser power to correlate with observed Raman signals. With 1 W of laser power at the sample, good data statistics required eight repeated data collections at approximately 2.5 min collection. The accumulated time represents the concentration measurement time at one spatial location. Photomicroscopy documented a 30 micrometer diameter by 200 micrometer of laser Raman scattering region in the solution near the crystal surface. The laser beam was able to approach up to 25 micrometer from the crystal surface. However, a crystal surface reflected intensity contribution was weakly detectable. Nucleated microcrystals were seen in the crystal-growing solution. These microcrystals convect right up to the crystal surface and indicate no quiet diffusion region under normal gravity conditions. Translation of the solution cell with respect to the optics caused systematic intensity errors.

Multiple positive solutions to nonlinear boundary value problems of a system for fractional differential equations.

PubMed

Zhai, Chengbo; Hao, Mengru

2014-01-01

By using Krasnoselskii's fixed point theorem, we study the existence of at least one or two positive solutions to a system of fractional boundary value problems given by -D(0+)(ν1)y1(t) = λ1a1(t)f(y1(t), y2(t)), - D(0+)(ν2)y2(t) = λ2a2(t)g(y1(t), y2(t)), where D(0+)(ν) is the standard Riemann-Liouville fractional derivative, ν1, ν2 ∈ (n - 1, n] for n > 3 and n ∈ N, subject to the boundary conditions y1((i))(0) = 0 = y ((i))(0), for 0 ≤ i ≤ n - 2, and [D(0+)(α)y1(t)] t=1 = 0 = [D(0+ (α)y2(t)] t=1, for 1 ≤ α ≤ n - 2, or y1((i))(0) = 0 = y ((i))(0), for 0 ≤ i ≤ n - 2, and [D(0+)(α)y1(t)] t=1 = ϕ1(y1), [D(0+)(α)y2(t)] t=1 = ϕ2(y2), for 1 ≤ α ≤ n - 2, ϕ1, ϕ2 ∈ C([0,1], R). Our results are new and complement previously known results. As an application, we also give an example to demonstrate our result.

Influence of Soil Solution Salinity on Molybdenum Adsorption by Soils

USDA-ARS?s Scientific Manuscript database

Molybdenum (Mo) adsorption on five arid-zone soils from California was investigated as a function of equilibrium solution Mo concentration (0-30 mg L-1), solution pH (4-8), and electrical conductivity (EC = 0.3 or 8 dS m-1). Molybdenum adsorption decreased with increasing pH. An adsorption maximum...

D-Aspartate drinking solution alleviates pain and cognitive impairment in neuropathic mice.

PubMed

Palazzo, Enza; Luongo, Livio; Guida, Francesca; Marabese, Ida; Romano, Rosaria; Iannotta, Monica; Rossi, Francesca; D'Aniello, Antimo; Stella, Luigi; Marmo, Federica; Usiello, Alessandro; de Bartolomeis, Andrea; Maione, Sabatino; de Novellis, Vito

2016-07-01

D-Aspartate (D-Asp) is a free D-amino acid detected in multiple brain regions and putative precursor of endogenous N-methyl-D-aspartate (NMDA) acting as agonist at NMDA receptors. In this study, we investigated whether D-Asp (20 mM) in drinking solution for 1 month affects pain responses and pain-related emotional, and cognitive behaviour in a model of neuropathic pain induced by the spared nerve injury (SNI) of the sciatic nerve in mice. SNI mice developed mechanical allodynia and motor coordination impairment 30 days after SNI surgery. SNI mice showed cognitive impairment, anxiety and depression-like behaviour, reduced sociability in the three chamber sociability paradigm, increased expression of NR2B subunit of NMDA receptor and Homer 1a in the medial prefrontal cortex (mPFC). The expression of (post synaptic density) PSD-95 and Shank 1was instead unaffected in the mPFC of the SNI mice. Treatment with D-Asp drinking solution, started right after the SNI (day 0), alleviated mechanical allodynia, improved cognition and motor coordination and increased social interaction. D-Asp also restored the levels of extracellular D-Asp, Homer 1a and NR2B subunit of the NMDA receptor to physiological levels and reduced Shank1 and PSD-95 protein levels in the mPFC. Amitriptyline, a tricyclic antidepressant used also to alleviate neuropathic pain in humans, reverted mechanical allodynia and cognitive impairment, and unlike D-Asp, was effective in reducing depression and anxiety-like behaviour in the SNI mice and increased PSD protein level. Altogether these findings demonstrate that D-Asp improves sensorial, motor and cognitive-like symptoms related to chronic pain possibly through glutamate neurotransmission normalization in neuropathic mice.

3D numerical simulation of transient processes in hydraulic turbines

NASA Astrophysics Data System (ADS)

Cherny, S.; Chirkov, D.; Bannikov, D.; Lapin, V.; Skorospelov, V.; Eshkunova, I.; Avdushenko, A.

2010-08-01

An approach for numerical simulation of 3D hydraulic turbine flows in transient operating regimes is presented. The method is based on a coupled solution of incompressible RANS equations, runner rotation equation, and water hammer equations. The issue of setting appropriate boundary conditions is considered in detail. As an illustration, the simulation results for runaway process are presented. The evolution of vortex structure and its effect on computed runaway traces are analyzed.

Web-based three-dimensional geo-referenced visualization

NASA Astrophysics Data System (ADS)

Lin, Hui; Gong, Jianhua; Wang, Freeman

1999-12-01

This paper addresses several approaches to implementing web-based, three-dimensional (3-D), geo-referenced visualization. The discussion focuses on the relationship between multi-dimensional data sets and applications, as well as the thick/thin client and heavy/light server structure. Two models of data sets are addressed in this paper. One is the use of traditional 3-D data format such as 3-D Studio Max, Open Inventor 2.0, Vis5D and OBJ. The other is modelled by a web-based language such as VRML. Also, traditional languages such as C and C++, as well as web-based programming tools such as Java, Java3D and ActiveX, can be used for developing applications. The strengths and weaknesses of each approach are elaborated. Four practical solutions for using VRML and Java, Java and Java3D, VRML and ActiveX and Java wrapper classes (Java and C/C++), to develop applications are presented for web-based, real-time interactive and explorative visualization.

Thermodynamics of Newman-Unti-Tamburino charged spaces

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

Mann, Robert; Department of Physics, University of Waterloo, 200 University Avenue West, Waterloo, Ontario, N2L 3G1; Stelea, Cristian

We discuss and compare at length the results of two methods used recently to describe the thermodynamics of Taub-Newman-Unti-Tamburino (NUT) solutions in a de Sitter background. In the first approach (C approach), one deals with an analytically continued version of the metric while in the second approach (R approach), the discussion is carried out using the unmodified metric with Lorentzian signature. No analytic continuation is performed on the coordinates and/or the parameters that appear in the metric. We find that the results of both these approaches are completely equivalent modulo analytic continuation and we provide the exact prescription that relatesmore » the results in both methods. The extension of these results to the AdS/flat cases aims to give a physical interpretation of the thermodynamics of NUT-charged spacetimes in the Lorentzian sector. We also briefly discuss the higher-dimensional spaces and note that, analogous with the absence of hyperbolic NUTs in AdS backgrounds, there are no spherical Taub-NUT-dS solutions.« less

Enlisted MOS Suitable for the Physically Handicapped

DTIC Science & Technology

1958-12-01

highly motivated in a mobili- zation situation. The pr.mary reason for using this approach was the need for a standardized classification system which...the classification process. The solution was to consider all disabili- ties as "severe" and motivation to perform "good." Thus any individual disabled...MC+e0)H 4E-4)OOHe~~~ A A A P44 O0O)HCeHl H’d e (d *Hc.3d,4-4 HO) HQ .r4 to’- L 4 Xe 𔃺- H r4 Ps4 p) HO -i -i--I<-) rdr r d 90 P 4-- >< d0I - d a)0SoSS

Biologically active and biomimetic dual gelatin scaffolds for tissue engineering.

PubMed

Sánchez, P; Pedraz, J L; Orive, G

2017-05-01

We have designed, developed and optimized Genipin cross-linked 3D gelatin scaffolds that were biologically active and biomimetic, show a dual activity both for growth factor and cell delivery. Type B gelatin powder was dissolved in DI water. 100mg of genipin was dissolved in 10ml of DI water. Three genipin concentrations were prepared: 0.1%, 0.2% and 0.3% (w/v). Solutions were mixed at 40°C and under stirring and then left crosslinking for 72h. Scaffolds were obtained by punching 8 mm-cylinders into ethanol 70% solution for 10min and then freeze-drying. Scaffolds were biologically, biomechanically and morphologically evaluated. Cell adhesion and morphology of D1-Mesenchymal stem cells (MSCs) and L-929 fibroblast was studied. Vascular endothelial grwoth factor (VEGF) and Sonic hedgehog (SHH) were used as model proteins. Swelling ratio increased and younǵs module decreased along with the concentration of genipin. All scaffolds were biocompatible according to the toxicity test. MSC and L-929 cell adhesion improved in 0.2% of genipin, obtaining better results with MSCs. VEGF and SHH were released from the gels. This preliminary study suggest that the biologically active and dual gelatin scaffolds may be used for tissue engineering approaches like bone regeneration. Copyright © 2017 Elsevier B.V. All rights reserved.

A robust, efficient equidistribution 2D grid generation method

NASA Astrophysics Data System (ADS)

Chacon, Luis; Delzanno, Gian Luca; Finn, John; Chung, Jeojin; Lapenta, Giovanni

2007-11-01

We present a new cell-area equidistribution method for two- dimensional grid adaptation [1]. The method is able to satisfy the equidistribution constraint to arbitrary precision while optimizing desired grid properties (such as isotropy and smoothness). The method is based on the minimization of the grid smoothness integral, constrained to producing a given positive-definite cell volume distribution. The procedure gives rise to a single, non-linear scalar equation with no free-parameters. We solve this equation numerically with the Newton-Krylov technique. The ellipticity property of the linearized scalar equation allows multigrid preconditioning techniques to be effectively used. We demonstrate a solution exists and is unique. Therefore, once the solution is found, the adapted grid cannot be folded due to the positivity of the constraint on the cell volumes. We present several challenging tests to show that our new method produces optimal grids in which the constraint is satisfied numerically to arbitrary precision. We also compare the new method to the deformation method [2] and show that our new method produces better quality grids. [1] G.L. Delzanno, L. Chac'on, J.M. Finn, Y. Chung, G. Lapenta, A new, robust equidistribution method for two-dimensional grid generation, in preparation. [2] G. Liao and D. Anderson, A new approach to grid generation, Appl. Anal. 44, 285--297 (1992).

Subplane collision probabilities method applied to control rod cusping in 2D/1D

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

Graham, Aaron M.; Collins, Benjamin S.; Stimpson, Shane G.

The MPACT code is being jointly developed by the University of Michigan and Oak Ridge National Laboratory. It uses the 2D/1D method to solve neutron transport problems for reactors. The 2D/1D method decomposes the problem into a stack of 2D planes, and uses a high fidelity transport method to resolve all heterogeneity in each plane. These planes are then coupled axially using a lower order solver. Using this scheme, 3D solutions to the transport equation can be obtained at a much lower cost.One assumption made by the 2D/1D method is that the materials are axially homogeneous for each 2D plane.more » Violation of this assumption requires homogenization, which can significantly reduce the accuracy of the calculation. This paper presents two new subgrid methods to address this issue. The first method is polynomial decusping, a simple correction used to address control rods partially inserted into a 2D plane. The second is the subplane collision probabilities method, which is a more accurate, more robust subgrid method that can be applied to other axial heterogeneities.Each method was applied to a variety of problems. Results were compared to fine mesh solutions which had no axial heterogeneity and to Monte Carlo reference solutions generated using KENO-VI. It was shown that the polynomial decusping method was effective in many cases, but it had some limitations, with 3D pin power errors as high as 25% compared to KENO-VI. In conclusion, the subplane collision probabilities method performed much better, lowering the maximum pin power error to less than 5% in every calculation.« less

Subplane collision probabilities method applied to control rod cusping in 2D/1D

DOE PAGES

Graham, Aaron M.; Collins, Benjamin S.; Stimpson, Shane G.; ...

2018-04-06

The MPACT code is being jointly developed by the University of Michigan and Oak Ridge National Laboratory. It uses the 2D/1D method to solve neutron transport problems for reactors. The 2D/1D method decomposes the problem into a stack of 2D planes, and uses a high fidelity transport method to resolve all heterogeneity in each plane. These planes are then coupled axially using a lower order solver. Using this scheme, 3D solutions to the transport equation can be obtained at a much lower cost.One assumption made by the 2D/1D method is that the materials are axially homogeneous for each 2D plane.more » Violation of this assumption requires homogenization, which can significantly reduce the accuracy of the calculation. This paper presents two new subgrid methods to address this issue. The first method is polynomial decusping, a simple correction used to address control rods partially inserted into a 2D plane. The second is the subplane collision probabilities method, which is a more accurate, more robust subgrid method that can be applied to other axial heterogeneities.Each method was applied to a variety of problems. Results were compared to fine mesh solutions which had no axial heterogeneity and to Monte Carlo reference solutions generated using KENO-VI. It was shown that the polynomial decusping method was effective in many cases, but it had some limitations, with 3D pin power errors as high as 25% compared to KENO-VI. In conclusion, the subplane collision probabilities method performed much better, lowering the maximum pin power error to less than 5% in every calculation.« less

Ionic Attachment as a Feasible Approach to Heterogenizing Anionic Solution Catalysts. The Carbonylation of Methanol,

DTIC Science & Technology

1980-08-01

carbonylation of methanol to acetic acid reaction is well suited for a demonstration of the feasibility and value of ionically binding a catalyst to a...approximate doubling of the reaction rate. This result suggests that a liquid flow system design in which there is a large catalyst to methanol ratio could...Heterogenizing Anionic Solution Catalysts . The Carbonylation of Methanol by Russell S. Drago, Eric D. Nyberg, Anton El A’mma and Alan Zombeck ABSTRACT -’Few

Synthesis, crystal structure and investigation of mononuclear copper(II) and zinc(II) complexes of a new carboxylate rich tripodal ligand and their interaction with carbohydrates in alkaline aqueous solution

PubMed Central

Stewart, Christopher D.; Pedraza, Mayra; Arman, Hadi; Fan, Hua-Jun; Schilling, Eduardo Luiz; Szpoganicz, Bruno; Musie, Ghezai T.

2016-01-01

A new carboxylate rich asymmetric tripodal ligand, N-[2-carboxybenzomethyl]-N-[carboxymethyl]-β-alanine (H3camb), and its di-copper(II), (NH4)2[1]2, and di-zinc(II), ((CH3)4 N)2[2]2, complexes have been synthesized as carbohydrate binding models in aqueous solutions. The ligand and complexes have been fully characterized using several techniques, including single crystal X-ray diffraction. The interactions of (NH4)2[1]2 and ((CH3)4 N)2[2]2 with D-glucose, D-mannose, D-xylose and xylitol in aqueous alkaline media were investigated using UV–Vis and 13C-NMR spectroscopic techniques, respectively. The molar conductance, NMR and ESI–MS studies indicate that the complexes dissociate in solution to produce the respective complex anions, 1− and 2−. Complexes 1− and 2− showed chelating ability towards the naturally abundant and biologically relevant sugars, D-glucose, D-mannose, D-xylose, and xylitol. The complex ions bind to one molar equivalent of the sugars, even in the presence of stoichiometric excess of the substrates, in solution. Experimentally obtained spectroscopic data and computational results suggest that the substrates bind to the metal center in a bidentate fashion. Apparent binding constant values, pKapp, between the complexes and the substrates were determined and a specific mode of substrate binding is proposed. The pKapp and relativistic density functional theory (DFT) calculated Gibbs free energy values indicate that D-mannose displayed the strongest interaction with the complexes. Syntheses, characterizations, detailed substrate binding studies using spectroscopic techniques, single crystal X-ray diffraction and geometry optimizations of the complex-substrates with DFT calculations are also reported. PMID:25969174

Targeting human c-Myc promoter duplex DNA with actinomycin D by use of multi-way analysis of quantum-dot-mediated fluorescence resonance energy transfer.

PubMed

Gholami, Somayeh; Kompany-Zareh, Mohsen

2013-07-01

Actinomycin D (Act D), an oncogenic c-Myc promoter binder, interferes with the action of RNA polymerase. There is great demand for high-throughput technology able to monitor the activity of DNA-binding drugs. To this end, binding of 7-aminoactinomycin D (7AAD) to the duplex c-Myc promoter was investigated by use of 2D-photoluminescence emission (2D-PLE), and the resulting data were subjected to analysis by use of convenient and powerful multi-way approaches. Fluorescence measurements were performed by use of the quantum dot (QD)-conjugated c-Myc promoter. Intercalation of 7AAD within duplex base pairs resulted in efficient energy transfer from drug to QD via fluorescence resonance energy transfer (FRET). Multi-way analysis of the three-way data array obtained from titration experiments was performed by use of restricted Tucker3 and hard trilinear decomposition (HTD). These techniques enable analysis of high-dimensional and complex data from nanobiological systems which include several spectrally overlapped structures. It was almost impossible to obtain robust and meaningful information about the FRET process for such high overlap data by use of classical analysis. The soft approach had the important advantage over univariate classical methods of enabling us to investigate the source of variance in the fluorescence signal of the DNA-drug complex. It was established that hard trilinear decomposition analysis of FRET-measured data overcomes the problem of rank deficiency, enabling calculation of concentration profiles and pure spectra for all species, including non-fluorophores. The hard modeling approach was also used for determination of equilibrium constants for the hybridization and intercalation equilibria, using nonlinear fit data analysis. The intercalation constant 3.6 × 10(6) mol(-1) L and hybridization stability 1.0 × 10(8) mol(-1) L obtained were in good agreement with values reported in the literature. The analytical concentration of the QD-labeled DNA was determined by use of nonlinear fitting, without using external standard calibration samples. This study was a successful application of multi-way chemometric methods to investigation of nano-biotechnological systems where several overlapped species coexist in solution.

Low-Threshold Lasing from 2D Homologous Organic-Inorganic Hybrid Ruddlesden-Popper Perovskite Single Crystals.

PubMed

Raghavan, Chinnambedu Murugesan; Chen, Tzu-Pei; Li, Shao-Sian; Chen, Wei-Liang; Lo, Chao-Yuan; Liao, Yu-Ming; Haider, Golam; Lin, Cheng-Chieh; Chen, Chia-Chun; Sankar, Raman; Chang, Yu-Ming; Chou, Fang-Cheng; Chen, Chun-Wei

2018-05-09

Organic-inorganic hybrid two-dimensional (2D) perovskites have recently attracted great attention in optical and optoelectronic applications due to their inherent natural quantum-well structure. We report the growth of high-quality millimeter-sized single crystals belonging to homologous two-dimensional (2D) hybrid organic-inorganic Ruddelsden-Popper perovskites (RPPs) of (BA) 2 (MA) n-1 Pb n I 3 n+1 ( n = 1, 2, and 3) by a slow evaporation at a constant-temperature (SECT) solution-growth strategy. The as-grown 2D hybrid perovskite single crystals exhibit excellent crystallinity, phase purity, and spectral uniformity. Low-threshold lasing behaviors with different emission wavelengths at room temperature have been observed from the homologous 2D hybrid RPP single crystals. Our result demonstrates that solution-growth homologous organic-inorganic hybrid 2D perovskite single crystals open up a new window as a promising candidate for optical gain media.

The Effect of Low-GDP Solution on Ultrafiltration and Solute Transport in Continuous Ambulatory Peritoneal Dialysis Patients

PubMed Central

Cho, Kyu-Hyang; Do, Jun-Young; Park, Jong-Won; Yoon, Kyung-Woo; Kim, Yong-Lim

2013-01-01

♦ Background: Several studies have reported benefits for human peritoneal mesothelial cell function of a neutral-pH dialysate low in glucose degradation products (GDPs). However, the effects of low-GDP solution on ultrafiltration (UF), transport of solutes, and control of body water remain elusive. We therefore investigated the effect of low-GDP solution on UF, solute transport, and control of body water. ♦ Methods: Among 79 new continuous ambulatory peritoneal dialysis (CAPD) patients, 60 completed a 12-month protocol (28 in a lactate-based high-GDP solution group, 32 in a lactate-based low-GDP solution group). Clinical indices—including 24-hour UF volume (UFV), 24-hour urine volume (UV), residual renal function, and dialysis adequacy—were measured at months 1, 6, and 12. At months 1, 6, and 12, UFV, glucose absorption, 4-hour dialysate-to-plasma (D/P) creatinine, and 1-hour D/P Na+ were assessed during a modified 4.25% peritoneal equilibration test (PET). Body composition by bioelectric impedance analysis was measured at months 1 and 12 in 26 CAPD patients. ♦ Results: Daily UFV was lower in the low-GDP group. Despite similar solute transport and aquaporin function, the low-GDP group also showed lower UFV and higher glucose absorption during the PET. Factors associated with UFV during the PET were lactate-based high-GDP solution and 1-hour D/P Na+. No differences in volume status and obesity at month 12 were observed, and improvements in hypervolemia were equal in both groups. ♦ Conclusions: Compared with the high-GDP group, the low-GDP group had a lower UFV during a PET and a lower daily UFV during the first year after peritoneal dialysis initiation. Although the low-GDP group had a lower daily UFV, no difficulties in controlling edema were encountered. PMID:23284074

46 CFR Table 2 to Part 153 - Cargoes Not Regulated Under Subchapters D or O of This Chapter When Carried in Bulk on Non...

Code of Federal Regulations, 2011 CFR

2011-10-01

...) (with 52% Chlorine) III 2-Chloro-4-ethylamino-6-isopropylamino-5-triazine solution # Choline chloride... Ethylenediaminetetraacetic acid, tetrasodium salt solution Titanium dioxide slurry III 1,1,1-Trichloroethane C 1,1,2...

A Raman spectroscopic analysis of the sequence-dependent structures of oligo-DNA duplexes: d(CGCG) 2, d(GCGC) 2, d(GGCC) 2, and d(CCGG) 2 in aqueous solution

NASA Astrophysics Data System (ADS)

Torigoe, Chikako; Nishimura, Yoshifumi; Tsuboi, Masamichi; Matsuzaki, Jun-ichi; Hotoda, Hitoshi; Sekine, Mitsuo; Hata, Tsujiaki

Raman spectra of four self-complementary tetradeoxyribonucleoside triphosphates containing only guanosine and cytidine residues have been examined in aqueous solutions of different ionic strengths and at different temperatures. Both in low salt (0.15 M NaCl) and in high salt (4 M NaCl) solutions (at -2°C) all of the four duplexes have different conformations, distinguishable by Raman spectroscopy from one another. Thus, the duplex conformation is sequence-dependent. On the basis of several rules proposed recently for structure—spectrum correlations, new information was provided on the local conformations of the duplexes of these oligo-DNAs. In the low-salt solution, d(CCGG) 2 is B-DNA like in its overall conformation, but in detail the backbone conformation of the CpC portion is considered to be different from that in the GpG portion. In either one of these two portions, the torsion angle (β) around the O5'C5' bond must be somewhat higher than the usual values for B-DNA (150-170°), so that it causes a 815 cm -1 Raman line instead of the usual B marker 830 cm -1 line. This may be related to the peculiar circular dichroism spectrum of d(CCGG) 2. On going to the high-salt solution, about 5% of the d(CCGG) 2 molecules are converted into the A form. In the high-salt form (Z form) of d(CGCG) 2, the terminal guanosine was concluded to be in a C2' endo-syn conformation, whereas the internal one is in C3' endo-syn.

The effect of ingested lactulose on absorption of L-rhamnose, D-xylose, and 3-O-methyl-D-glucose in subjects with ileostomies.

PubMed

Jenkins, A P; Menzies, I S; Nukajam, W S; Creamer, B

1994-09-01

We have previously shown that small oral doses of poorly absorbed solute can significantly reduce absorption of test sugars in normal volunteers. To confirm these results and investigate the underlying mechanism, the effects of lactulose on absorption of three test sugars in subjects with ileostomies were studied. Ten fasted subjects with ileostomies ingested an isosmolar test solution containing 2.5 g 3-O-methyl-D-glucose, 5.0 g D-xylose, 1.0 g L-rhamnose, and 50 microCi 51Cr-labelled ethylenediaminetetraacetic acid together with a blue dye transit marker. Urine was collected for time periods of 0-5 h and 5-24 h, to measure excretion of absorbed sugars, and ileostomy effluent was saved from 0-5 h and from 5 h until blue dye transit marker was no longer present, to measure small-bowel output of unabsorbed sugars. After 1 week the test was repeated, including 5 g lactulose in the test solution. Inclusion of lactulose in the test solution significantly reduced the 5 h and 24 h urine excretion of L-rhamnose and D-xylose but not that of 3-O-methyl-D-glucose and increased 0- to 5-h and total ileostomy output of L-rhamnose and D-xylose but not of 3-O-methyl-D-glucose. The presence of lactulose also reduced the time for first appearance of the blue dye transit marker in the effluent and increased effluent volume together with output of electrolyte. Poorly absorbed solute reduces intestinal absorption by retention of fluid and electrolyte, with subsequent intraluminal dilution and acceleration of transit.

Quantitative estimation of magnetic nanoparticle distributions in one dimension using low-frequency continuous wave electron paramagnetic resonance

NASA Astrophysics Data System (ADS)

Coene, A.; Crevecoeur, G.; Dupré, L.; Vaes, P.

2013-06-01

In recent years, magnetic nanoparticles (MNPs) have gained increased attention due to their superparamagnetic properties. These properties allow the development of innovative biomedical applications such as targeted drug delivery and tumour heating. However, these modalities lack effective operation arising from the inaccurate quantification of the spatial MNP distribution. This paper proposes an approach for assessing the one-dimensional (1D) MNP distribution using electron paramagnetic resonance (EPR). EPR is able to accurately determine the MNP concentration in a single volume but not the MNP distribution throughout this volume. A new approach that exploits the solution of inverse problems for the correct interpretation of the measured EPR signals, is investigated. We achieve reconstruction of the 1D distribution of MNPs using EPR. Furthermore, the impact of temperature control on the reconstructed distributions is analysed by comparing two EPR setups where the latter setup is temperature controlled. Reconstruction quality for the temperature-controlled setup increases with an average of 5% and with a maximum increase of 13% for distributions with relatively lower iron concentrations and higher resolutions. However, these measurements are only a validation of our new method and form no hard limits.

Preparation and properties of single-walled nanotubes filled with inorganic compounds

NASA Astrophysics Data System (ADS)

Eliseev, Andrei A.; Kharlamova, M. V.; Chernysheva, M. V.; Lukashin, Alexey V.; Tretyakov, Yuri D.; Kumskov, A. S.; Kiselev, N. A.

2009-09-01

The state-of-the-art methods for filling single-walled carbon nanotubes (SWNTs) are analyzed systematically. In situ and ex situ approaches for filling SWNTs are addressed. They are based on both intercalation of inorganic substances from the gas phase, solution or melts inside SWNTs and the formation of nanocrystals inside the channels as a result of chemical reactions. A comparative evaluation of these methods is performed, and major requirements for successful formation of '1D-crystal@SWNT' nanocomposites are formulated. The functional properties of the intercalated single-walled nanotubes and their possible applications in modern nanotechnologies are discussed.

Bayesian inversion of marine CSEM data from the Scarborough gas field using a transdimensional 2-D parametrization

NASA Astrophysics Data System (ADS)

Ray, Anandaroop; Key, Kerry; Bodin, Thomas; Myer, David; Constable, Steven

2014-12-01

We apply a reversible-jump Markov chain Monte Carlo method to sample the Bayesian posterior model probability density function of 2-D seafloor resistivity as constrained by marine controlled source electromagnetic data. This density function of earth models conveys information on which parts of the model space are illuminated by the data. Whereas conventional gradient-based inversion approaches require subjective regularization choices to stabilize this highly non-linear and non-unique inverse problem and provide only a single solution with no model uncertainty information, the method we use entirely avoids model regularization. The result of our approach is an ensemble of models that can be visualized and queried to provide meaningful information about the sensitivity of the data to the subsurface, and the level of resolution of model parameters. We represent models in 2-D using a Voronoi cell parametrization. To make the 2-D problem practical, we use a source-receiver common midpoint approximation with 1-D forward modelling. Our algorithm is transdimensional and self-parametrizing where the number of resistivity cells within a 2-D depth section is variable, as are their positions and geometries. Two synthetic studies demonstrate the algorithm's use in the appraisal of a thin, segmented, resistive reservoir which makes for a challenging exploration target. As a demonstration example, we apply our method to survey data collected over the Scarborough gas field on the Northwest Australian shelf.

3D-LZ helicopter ladar imaging system

NASA Astrophysics Data System (ADS)

Savage, James; Harrington, Walter; McKinley, R. Andrew; Burns, H. N.; Braddom, Steven; Szoboszlay, Zoltan

2010-04-01

A joint-service team led by the Air Force Research Laboratory's Munitions and Sensors Directorates completed a successful flight test demonstration of the 3D-LZ Helicopter LADAR Imaging System. This was a milestone demonstration in the development of technology solutions for a problem known as "helicopter brownout", the loss of situational awareness caused by swirling sand during approach and landing. The 3D-LZ LADAR was developed by H.N. Burns Engineering and integrated with the US Army Aeroflightdynamics Directorate's Brown-Out Symbology System aircraft state symbology aboard a US Army EH-60 Black Hawk helicopter. The combination of these systems provided an integrated degraded visual environment landing solution with landing zone situational awareness as well as aircraft guidance and obstacle avoidance information. Pilots from the U.S. Army, Air Force, Navy, and Marine Corps achieved a 77% landing rate in full brownout conditions at a test range at Yuma Proving Ground, Arizona. This paper will focus on the LADAR technology used in 3D-LZ and the results of this milestone demonstration.

Unraveling the Solution-State Supramolecular Structures of Donor-Acceptor Polymers and their Influence on Solid-State Morphology and Charge-Transport Properties.

PubMed

Zheng, Yu-Qing; Yao, Ze-Fan; Lei, Ting; Dou, Jin-Hu; Yang, Chi-Yuan; Zou, Lin; Meng, Xiangyi; Ma, Wei; Wang, Jie-Yu; Pei, Jian

2017-11-01

Polymer self-assembly in solution prior to film fabrication makes solution-state structures critical for their solid-state packing and optoelectronic properties. However, unraveling the solution-state supramolecular structures is challenging, not to mention establishing a clear relationship between the solution-state structure and the charge-transport properties in field-effect transistors. Here, for the first time, it is revealed that the thin-film morphology of a conjugated polymer inherits the features of its solution-state supramolecular structures. A "solution-state supramolecular structure control" strategy is proposed to increase the electron mobility of a benzodifurandione-based oligo(p-phenylene vinylene) (BDOPV)-based polymer. It is shown that the solution-state structures of the BDOPV-based conjugated polymer can be tuned such that it forms a 1D rod-like structure in good solvent and a 2D lamellar structure in poor solvent. By tuning the solution-state structure, films with high crystallinity and good interdomain connectivity are obtained. The electron mobility significantly increases from the original value of 1.8 to 3.2 cm 2 V -1 s -1 . This work demonstrates that "solution-state supramolecular structure" control is critical for understanding and optimization of the thin-film morphology and charge-transport properties of conjugated polymers. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Renormalization Group Studies and Monte Carlo Simulation for Quantum Spin Systems.

NASA Astrophysics Data System (ADS)

Pan, Ching-Yan

We have discussed the extended application of various real space renormalization group methods to the quantum spin systems. At finite temperature, we extended both the reliability and range of application of the decimation renormalization group method (DRG) for calculating the thermal and magnetic properties of low-dimensional quantum spin chains, in which we have proposed general models of the three-state Potts model and the general Heisenberg model. Some interesting finite-temperature behavior of the models has been obtained. We also proposed a general formula for the critical properties of the n-dimensional q-state Potts model by using a modified migdal-Kadanoff approach which is in very good agreement with all available results for general q and d. For high-spin systems, we have investigated the famous Haldane's prediction by using a modified block renormalization group approach in spin -1over2, spin-1 and spin-3 over2 cases. Our result supports Haldane's prediction and a novel property of the spin-1 Heisenberg antiferromagnet has been predicted. A modified quantum monte Carlo simulation approach has been developed in this study which we use to treat quantum interacting problems (we only work on quantum spin systems in this study) without the "negative sign problem". We also obtain with the Monte Carlo approach the numerical derivative directly. Furthermore, using this approach we have obtained the energy spectrum and the thermodynamic properties of the antiferromagnetic q-state Potts model, and have studied the q-color problem with the result which supports Mattis' recent conjecture of entropy for the n -dimensional q-state Potts antiferromagnet. We also find a general solution for the q-color problem in d dimensions.

Does the Department of Defense Possess Solutions for the Department of Homeland Security’s Personnel Management Issues?

DTIC Science & Technology

2015-12-01

DEPARTMENT OF DEFENSE POSSESS SOLUTIONS FOR THE DEPARTMENT OF HOMELAND SECURITY’S PERSONNEL MANAGEMENT ISSUES? by Joshua D. Frizzell December 2015...22202-4302, and to the Office of Management and Budget, Paperwork Reduction Project (0704-0188) Washington, DC 20503. 1. AGENCY USE ONLY (Leave blank...SOLUTIONS FOR THE DEPARTMENT OF HOMELAND SECURITY’S PERSONNEL MANAGEMENT ISSUES? 5. FUNDING NUMBERS 6. AUTHOR(S) Joshua D. Frizzell 7

Carrier Mediated Distribution System (CAMDIS): a new approach for the measurement of octanol/water distribution coefficients.

PubMed

Wagner, Bjoern; Fischer, Holger; Kansy, Manfred; Seelig, Anna; Assmus, Frauke

2015-02-20

Here we present a miniaturized assay, referred to as Carrier-Mediated Distribution System (CAMDIS) for fast and reliable measurement of octanol/water distribution coefficients, log D(oct). By introducing a filter support for octanol, phase separation from water is facilitated and the tendency of emulsion formation (emulsification) at the interface is reduced. A guideline for the best practice of CAMDIS is given, describing a strategy to manage drug adsorption at the filter-supported octanol/buffer interface. We validated the assay on a set of 52 structurally diverse drugs with known shake flask log D(oct) values. Excellent agreement with literature data (r(2) = 0.996, standard error of estimate, SEE = 0.111), high reproducibility (standard deviation, SD < 0.1 log D(oct) units), minimal sample consumption (10 μL of 100 μM DMSO stock solution) and a broad analytical range (log D(oct) range = -0.5 to 4.2) make CAMDIS a valuable tool for the high-throughput assessment of log D(oc)t. Copyright © 2014 Elsevier B.V. All rights reserved.

Effects of ethanol addition on micellar solubilization and plume migration during surfactant enhanced recovery of tetrachloroethene.

PubMed

Taylor, Tammy P; Rathfelder, Klaus M; Pennell, Kurt D; Abriola, Linda M

2004-03-01

Alcohol addition has been suggested for use in combination with surfactant flushing to enhance solubilization kinetics and permit density control of dense non-aqueous phase liquid (DNAPL)-laden surfactant plumes. This study examined the effects of adding ethanol (EtOH) to a 4% Tween 80 (polyoxyethylene (20) sorbitan monooleate) solution used to flush tetrachloroethene (PCE)-contaminated porous media. The influence of EtOH concentration, subsurface layering and scale on flushing solution delivery and PCE recovery was investigated through a combination of experimental and mathematical modeling studies. Results of batch experiments demonstrated that the addition of 2.5%, 5% and 10% (wt.) EtOH incrementally increased the PCE solubilization capacity and viscosity of the surfactant solution, while reducing solution density from 1.002 to 0.986 g/cm3. Effluent concentration data obtained from one-dimensional (1-D) column experiments were used to characterize rate-limited micellar solubilization of residual PCE, which was strongly dependent upon flow velocity and weakly dependent upon EtOH concentration. Two-dimensional (2-D) box studies illustrated that minor differences (0.008 g/cm3) between flushing and resident solution density can strongly influence surfactant front propagation. A two-dimensional multiphase simulator, MISER, was used to model the influence of EtOH composition on the aqueous flow field and PCE mass recovery. The ability of the numerical simulator to predict effluent concentrations and front propagation was demonstrated for both 1-D columns and 2-D boxes flushed with EtOH-amended Tween 80 solutions. Results of this study quantify the potential influence of alcohol addition on surfactant solution properties and solubilization capacity, and demonstrate the importance of considering small density variations in remedial design.

A Calorimetric Investigation of Deuterated Palladium Electrodes

DTIC Science & Technology

1991-05-01

cells comprised either a Pd cathode in a solution of lithium hydroxide (LiOH) in water (H20) or a Pt cathode in a solution of LiOD in D2 0. 1...measuring cells mounted to TED, which in turn are mounted to a large aluminum block. This unit is then submerged in a constant- temperature water bath...Vcell - Vtn) X I, where Vtn is the thermal neutral potential of water Vtn = 1.53 V for D2 0 (1) Vtn = 1.48 V for H2 0. (2) The heat power output

Crystal structure of a photolysis product of vitamin B6: A pyridodihydrofuran-condensed skeleton compound of pyridoxal 5‧-phosphate

NASA Astrophysics Data System (ADS)

Aoki, Katsuyuki; Nakamura, Hideyuki; Hattori, Toshiaki; Hu, Ning-Hai; Onishi, Masayoshi

2017-11-01

An aqueous solution dissolving pyridoxal 5‧-phosphate (PLP) was exposed to sun-light at room temperature to yield a photolysis product, 4b,9b-dihydro-4b,9b-dihydroxy-1,6-dimethyl-4,9-bis(phosphonooxymethyl){pyrido[3‧,4‧:2,3]furo[4,5-b]}pyrido[4,3-d]furan (1), whose structure was crystallographically determined. The product 1 was found to be a novel C(sp3)-C(sp3) side-sharing pyridodihydrofuran-condensed skeleton compound with the two pyridodihydrofuran planes taking a 'V-shape'-like molecular configuration. Hydrogen bonding patterns of molecules of 1 in the crystal lattice are analyzed by the graph set approach. The most probable mechanism for the formation of 1 is described.

Finite-Length Diocotron Modes in a Non-neutral Plasma Column

NASA Astrophysics Data System (ADS)

Walsh, Daniel; Dubin, Daniel

2017-10-01

Diocotron modes are 2D distortions of a non-neutral plasma column that propagate azimuthally via E × B drifts. While the infinite-length theory of diocotron modes is well-understood for arbitrary azimuthal mode number l, the finite-length mode frequency is less developed (with some exceptions), and is naturally of relevance to experiments. In this poster, we present an approach to address finite length effects, such as temperature dependence of the mode frequency. We use a bounce-averaged solution to the Vlasov Equation, in which the Vlasov Equation is solved using action-angle variables of the unperturbed Hamiltonian. We write the distribution function as a Fourier series in the bounce-angle variable ψ, keeping only the bounce-averaged term. We demonstrate a numerical solution to this equation for a realistic plasma with a finite Debye Length, compare to the existing l = 1 theory, and discuss possible extensions of the existing theory to l ≠ 1 . Supported by NSF/DOE Partnership Grants PHY1414570 and DESC0002451.

The numerical approach adopted in toba computer code for mass and heat transfer dynamic analysis of metal hydride hydrogen storage beds

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

El Osery, I.A.

1983-12-01

Modelling studies of metal hydride hydrogen storage beds is a part of an extensive R and D program conducted in Egypt on hydrogen energy. In this context two computer programs; namely RET and RET1; have been developed. In RET computer program, a cylindrical conduction bed model is considered and an approximate analytical solution is used for solution of the associated mass and heat transfer problem. This problem is solved in RET1 computer program numerically allowing more flexibility in operating conditions but still limited to cylindrical configuration with only two alternatives for heat exchange; either fluid is passing through tubes imbeddedmore » in the solid alloy matrix or solid rods are surrounded by annular fluid tubes. The present computer code TOBA is more flexible and realistic. It performs the mass and heat transfer dynamic analysis of metal hydride storage beds using a variety of geometrical and operating alternatives.« less

Gd(III)-Gd(III) EPR distance measurements--the range of accessible distances and the impact of zero field splitting.

PubMed

Dalaloyan, Arina; Qi, Mian; Ruthstein, Sharon; Vega, Shimon; Godt, Adelheid; Feintuch, Akiva; Goldfarb, Daniella

2015-07-28

Gd(III) complexes have emerged as spin labels for distance determination in biomolecules through double-electron-electron resonance (DEER) measurements at high fields. For data analysis, the standard approach developed for a pair of weakly coupled spins with S = 1/2 was applied, ignoring the actual properties of Gd(III) ions, i.e. S = 7/2 and ZFS (zero field splitting) ≠ 0. The present study reports on a careful investigation on the consequences of this approach, together with the range of distances accessible by DEER with Gd(III) complexes as spin labels. The experiments were performed on a series of specifically designed and synthesized Gd-rulers (Gd-PyMTA-spacer-Gd-PyMTA) covering Gd-Gd distances of 2-8 nm. These were dissolved in D2O-glycerol-d8 (0.03-0.10 mM solutions) which is the solvent used for the corresponding experiments on biomolecules. Q- and W-band DEER measurements, followed by data analysis using the standard data analysis approach, used for S = 1/2 pairs gave the distance-distribution curves, of which the absolute maxima agreed very well with the expected distances. However, in the case of the short distances of 2.1 and 2.9 nm, the distance distributions revealed additional peaks. These are a consequence of neglecting the pseudo-secular term in the dipolar Hamiltonian during the data analysis, as is outlined in a theoretical treatment. At distances of 3.4 nm and above, disregarding the pseudo-secular term leads to a broadening of a maximum of 0.4 nm of the distance-distribution curves at half height. Overall, the distances of up to 8.3 nm were determined, and the long evolution time of 16 μs at 10 K indicates that a distance of up to 9.4 nm can be accessed. A large distribution of the ZFS parameter, D, as is found for most Gd(III) complexes in a frozen solution, is crucial for the application of Gd(III) complexes as spin labels for distance determination via Gd(III)-Gd(III) DEER, especially for short distances. The larger ZFS of Gd-PyMTA, in comparison to that of Gd-DOTA, makes Gd-PyMTA a better label for short distances.

Nuclear Forensic Lab Interoperability and Criminal Investigation

DTIC Science & Technology

2014-08-01

34 Hydrometallurgy (3-4): 175-180 13. Kolodynska, D., H. Hubicka, et al. (2008). " Sorption of heavy metal ions from aqueous solutions in the presence of...EDTA on monodisperse anion exchangers." Desalination (1-3): 150-166 14. Kolodynska, D. (2009). "Polyacrylate anion exchangers in sorption of heavy...F. D. and A. H. Martins (2004). "Selective sorption of nickel and cobalt from sulphate solutions using chelating resins." International Journal of

The Production of Printed Circuit Boards, Photo-Anodised and Screen Printed Instrument Panels.

DTIC Science & Technology

1981-01-01

Laboratories, Melbourne 12. RELEASE LIMITATIONS (of the document): Approved for Public Release. 12.0. OVERSEAS: N.0.1 I P.R. 1 A I I B I I C I D EI 13...solutions. 5.1 baths Required (N.B. Tanks shoula be of rigid P.V.C.) 1. Amonium persulphate solution 100 gm/L. 2. Sulphuric acid 10% (A.R. GRADE...120 degrees C for at least 10 mins. Etchant 1: 55% weight/volume solution of ferric nitrate used at 49 degrees C. This solution is made by adding

NMR analyses of complex d-glucose anomerization.

PubMed

Kaufmann, Martin; Mügge, Clemens; Kroh, Lothar W

2018-11-01

Analyzing the 1 H NMR spectrum of d-glucose, the resonance frequencies of the anomeric protons of five d-glucose anomers could be determined in dependence on temperature. Besides, the relative concentrations of all cyclic d-glucose anomers could be quantified. Based on that, thermodynamic parameters were calculated. In addition, ring opening rate constants of all cyclic d-glucose anomers were measured for the first time using 1 H selective blind saturation transfer NMR spectroscopy. The results presented here give rise to the assumption that furanoid anomers highly influence the reactivity of total d-glucose. Finally, the complex anomeric equilibration curves for a freshly prepared solution of crystalline α-d-glucopyranose are presented. Based on that, it is hypothesized that the reactivity of a solution of a reducing sugar in general and d-glucose in particular depends on time until the thermodynamic equilibrium state is reached. Copyright © 2018 Elsevier Ltd. All rights reserved.

The Multidimensional Solitons in a Plasma: Structure Stability and Dynamics

DTIC Science & Technology

2003-07-20

ax(8 H’ / 8u), (2) into GKP (Generalized Kadomtsev - Petviashvili ) class where of equations , and in the case when 13 4nnT / B 2 << 1 1 1 for 6) < OB= eB...that the soliton elastic collisions can lead to formation of complex structures including the multisoliton bound states. 1. Basic equations Eq. (1) with...scribed by equation 2. Stability of 2D and 3D solutions atu + A(t,u)u =f, f= K 0X Ajudx, (1) To study stability of the GKP equation solutions, we =a 2

Timestamp Offset Determination Between AN Actuated Laser Scanner and its Corresponding Motor

NASA Astrophysics Data System (ADS)

Voges, R.; Wieghardt, C. S.; Wagner, B.

2017-05-01

Motor actuated 2D laser scanners are key sensors for many robotics applications that need wide ranging but low cost 3D data. There exist many approaches on how to build a 3D laser scanner using this technique, but they often lack proper synchronization for the timestamps of the actuator and the laser scanner. However, to transform the measurement points into three-dimensional space an appropriate synchronization is mandatory. Thus, we propose two different approaches to accomplish the goal of calculating timestamp offsets between laser scanner and motor prior to and after data acquisition. Both approaches use parts of a SLAM algorithm but apply different criteria to find an appropriate solution. While the approach for offset calculation prior to data acquisition exploits the fact that the SLAM algorithm should not register motion for a stationary system, the approach for offset calculation after data acquisition evaluates the perceived clarity of a point cloud created by the SLAM algorithm. Our experiments show that both approaches yield the same results although operating independently on different data, which demonstrates that the results reflect reality with a high probability. Furthermore, our experiments exhibit the significance of a proper synchronization between laser scanner and actuator.

Gaz Phase IR and UV Spectroscopy of Neutral Contact Ion Pairs

NASA Astrophysics Data System (ADS)

Habka, Sana; Brenner, Valerie; Mons, Michel; Gloaguen, Eric

2016-06-01

Cations and anions, in solution, tend to pair up forming ion pairs. They play a crucial role in many fundamental processes in ion-concentrated solutions and living organisms. Despite their importance and vast applications in physics, chemistry and biochemistry, they remain difficult to characterize namely because of the coexistence of several types of pairing in solution. However, an interesting alternative consists in applying highly selective gas phase spectroscopy which can offer new insights on these neutral ion pairs. Our study consists in characterizing contact ion pairs (CIPs) in isolated model systems (M+, Ph-(CH2)n-COO- with M=Li, Na, K, Rb, Cs, and n=1-3), to determine their spectral signatures and compare them to ion pairs in solution. We have used laser desorption to vaporize a solid tablet containing the desired salt. Structural information for each system was obtained by mass-selective, UV and IR laser spectroscopy combined with high level quantum chemistry calculations1. Evidence of the presence of neutral CIPs was found by scanning the π-π* transition of the phenyl ring using resonant two-photon ionization (R2PI). Then, conformational selective IR/UV double resonance spectra were recorded in the CO2- stretch region for each conformation detected. The good agreement between theoretical data obtained at the BSSE-corrected-fullCCSD(T)/dhf-TZVPP//B97-D3/dhf-TZVPP level and experimental IR spectra led us to assign the 3D structure for each ion pair formed. Spectral signatures of (M+, Ph-CH2-COO-) pairs, were assigned to a bidentate CIPs between the alkali cation and the carboxylate group. In the case of (Li+, Ph-(CH2)3-COO-) pairs, the presence of a flexible side chain promotes a cation-π interaction leading to a tridentate O-O-π structure with its unique IR and UV signatures. IR spectra obtained on isolated CIPs were found very much alike the ones published on lithium and sodium acetate in solution2. However, in the case of sodium acetate, solution spectra were assigned to solvent shared pairs. Yet, the striking resemblance with our spectral data raises questions about the type assigned, pointing out that CIPs could be more present in these electrolyte solutions than previously thought. The novelty of the gas phase approach to investigate neutral ion pairs, opens the door for various new spectroscopic studies, paving the way to greater knowledge regarding the properties of ion pairs in many scientific fields. 1. Gloaguen, E.; Mons, M.; Topics in Current Chemistry, 2015, Vol 364, 225-270 2. Rudolph, W.W.; Fischer, D.; Irmer, G.; Dalton Transactions 2014, 43, (8), 3174-3185

Quantifying hyporheic exchange at high spatial resolution using natural temperature variations along a first-order stream

NASA Astrophysics Data System (ADS)

Westhoff, M. C.; Gooseff, M. N.; Bogaard, T. A.; Savenije, H. H. G.

2011-10-01

Hyporheic exchange is an important process that underpins stream ecosystem function, and there have been numerous ways to characterize and quantify exchange flow rates and hyporheic zone size. The most common approach, using conservative stream tracer experiments and 1-D solute transport modeling, results in oversimplified representations of the system. Here we present a new approach to quantify hyporheic exchange and the size of the hyporheic zone (HZ) using high-resolution temperature measurements and a coupled 1-D transient storage and energy balance model to simulate in-stream water temperatures. Distributed temperature sensing was used to observe in-stream water temperatures with a spatial and temporal resolution of 2 and 3 min, respectively. The hyporheic exchange coefficient (which describes the rate of exchange) and the volume of the HZ were determined to range between 0 and 2.7 × 10-3 s-1 and 0 and 0.032 m3 m-1, respectively, at a spatial resolution of 1-10 m, by simulating a time series of in-stream water temperatures along a 565 m long stretch of a small first-order stream in central Luxembourg. As opposed to conventional stream tracer tests, two advantages of this approach are that exchange parameters can be determined for any stream segment over which data have been collected and that the depth of the HZ can be estimated as well. Although the presented method was tested on a small stream, it has potential for any stream where rapid (in regard to time) temperature change of a few degrees can be obtained.

You Don't Need Richards'... A New General 1-D Vadose Zone Solution Method that is Reliable

NASA Astrophysics Data System (ADS)

Ogden, F. L.; Lai, W.; Zhu, J.; Steinke, R. C.; Talbot, C. A.

2015-12-01

Hydrologic modelers and mathematicians have strived to improve 1-D Richards' equation (RE) solution reliability for predicting vadose zone fluxes. Despite advances in computing power and the numerical solution of partial differential equations since Richards first published the RE in 1931, the solution remains unreliable. That is to say that there is no guarantee that for a particular set of soil constitutive relations, moisture profile conditions, or forcing input that a numerical RE solver will converge to an answer. This risk of non-convergence renders prohibitive the use of RE solvers in hydrological models that need perhaps millions of infiltration solutions. In lieu of using unreliable numerical RE solutions, researchers have developed a wide array of approximate solutions that more-or-less mimic the behavior of the RE, with some notable deficiencies such as parameter insensitivity or divergence over time. The improved Talbot-Ogden (T-O) finite water-content scheme was shown by Ogden et al. (2015) to be an extremely good approximation of the 1-D RE solution, with a difference in cumulative infiltration of only 0.2 percent over an 8 month simulation comparing the improved T-O scheme with a RE numerical solver. The reason is that the newly-derived fundamental flow equation that underpins the improved T-O method is equivalent to the RE minus a term that is equal to the diffusive flux divided by the slope of the wetting front. Because the diffusive flux has zero mean, this term is not important in calculating the mean flux. The wetting front slope is near infinite (sharp) in coarser soils that produce more significant hydrological interactions between surface and ground waters, which also makes this missing term 1) disappear in the limit, and, 2) create stability challenges for the numerical solution of RE. The improved T-O method is a replacement for the 1-D RE in soils that can be simulated as homogeneous layers, where the user is willing to neglect the effects of soil water diffusivity. This presentation emphasizes the transformative nature of the improved T-O finite water-content solution, and highlights the benefits of the methods' reliability in high-resolution large watershed simulations in the high performance computing environment, and discusses coupling of the soil matrix and non-Darcian macropores.

An alkalinizing oral rehydration solution containing lecithin-coated citrus fiber is superior to a nonalkalinizing solution in treating 360 calves with naturally acquired diarrhea.

PubMed

Goodell, G M; Campbell, J; Hoejvang-Nielsen, L; Stansen, W; Constable, P D

2012-11-01

The aim of this field study was to compare the efficacy and cost of 2 commercially available oral rehydration therapy (ORT) solutions in treating dairy calves with naturally acquired diarrhea. A total of 1,349 newborn Holstein-Friesian calves were prospectively enrolled in the study. Calves were housed in individual hutches and fed a mixture of pasteurized hospital milk and an all-milk protein milk replacer twice per day. Calves were monitored twice each day from d 2 of life until 30 d of age for the presence or absence of diarrhea, and were assigned a fecal score and a hydration score at each examination. Calves that developed mild to severe diarrhea that did not need intravenous fluids and did not have clinical evidence of concurrent disease (n = 360) were assigned randomly to receive 1 of 2 commercial ORT solutions: a hypertonic alkalinizing ORT containing lecithin-coated citrus fibers (Diaque, group D, n = 180; Boehringer Ingelheim, Ingelheim, Germany), and an isotonic nonalkalinizing ORT (RE-SORB, group R, n = 180; Pfizer Animal Health, New York, NY) for 2 to 8d; the duration of treatment depended on whether diarrhea was still present. No significant differences were observed in mortality rates or treatment failure rates between the 2 treatment groups. Fecal consistency returned to normal more quickly in group D calves than in group R calves; consequently, group D calves were treated for 1d less than were group R calves. The increase in body weight after 4d of treatment was larger in group D than in group R. The average daily gain from birth to weaning in calves that did not develop concurrent disease (such as pneumonia) during the study period tended to be higher in group D calves (0.53±0.11 kg/d) than in group R calves (0.51±0.09 kg/d). The smaller number of treatments at a lower cost per treatment produced a cost advantage of $4.82 per treated calf in group D calves compared with group R calves. Our findings support the concept that milk should continue to be fed to diarrheic calves that are being administered an ORT solution in order to maintain growth. Copyright © 2012 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

Solutions to Yang-Mills Equations on Four-Dimensional de Sitter Space

NASA Astrophysics Data System (ADS)

Ivanova, Tatiana A.; Lechtenfeld, Olaf; Popov, Alexander D.

2017-08-01

We consider pure SU(2) Yang-Mills theory on four-dimensional de Sitter space dS4 and construct a smooth and spatially homogeneous magnetic solution to the Yang-Mills equations. Slicing dS4 as R ×S3, via an SU(2)-equivariant ansatz, we reduce the Yang-Mills equations to ordinary matrix differential equations and further to Newtonian dynamics in a double-well potential. Its local maximum yields a Yang-Mills solution whose color-magnetic field at time τ ∈R is given by B˜a=-1/2 Ia/(R2cosh2τ ), where Ia for a =1 , 2, 3 are the SU(2) generators and R is the de Sitter radius. At any moment, this spatially homogeneous configuration has finite energy, but its action is also finite and of the value -1/2 j (j +1 )(2 j +1 )π3 in a spin-j representation. Similarly, the double-well bounce produces a family of homogeneous finite-action electric-magnetic solutions with the same energy. There is a continuum of other solutions whose energy and action extend down to zero.

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

PubMed

Wang, Lichun; Cardenas, M Bayani

2015-08-01

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

Decontamination & decommissioning focus area

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

NONE

1996-08-01

In January 1994, the US Department of Energy Office of Environmental Management (DOE EM) formally introduced its new approach to managing DOE`s environmental research and technology development activities. The goal of the new approach is to conduct research and development in critical areas of interest to DOE, utilizing the best talent in the Department and in the national science community. To facilitate this solutions-oriented approach, the Office of Science and Technology (EM-50, formerly the Office of Technology Development) formed five Focus AReas to stimulate the required basic research, development, and demonstration efforts to seek new, innovative cleanup methods. In Februarymore » 1995, EM-50 selected the DOE Morgantown Energy Technology Center (METC) to lead implementation of one of these Focus Areas: the Decontamination and Decommissioning (D & D) Focus Area.« less