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At least 631 records · Page 35

Fragmentation dynamics through geometrical distortion in low-energy electron attachment to carbon disulfide

The dissociation dynamics of dissociative electron attachment to carbon disulfide is studied using the velocity map imaging technique. Ion yields of the S− and CS− fragments are measured as a function of incident electron energy between 2 and 12 eV. Energy and angle-differential yields of the S− fragments are analyzed to investigate the dynamics of the CS2− anion around the 3.8-eV peak. The resonances involved in this fragmentation are identified and characterized in calculations using the well-known R-matrix method. Based on our measurements and the geometry dependence of the calculated resonances, we propose that a geometrical distortion of the transient negative-ion state of CS2 is necessary for S-CS bond dissociation to occur.

Paul, Anirban↗

H-H, C-H, and C-C NMR spin-spin coupling constants calculated by the FP-INDO method for aromatic hydrocarbons

The FP-INDO (finite perturbation-intermediate neglect of differential overlap) method is used to calculate the H-H, C-H, and C-C coupling constants in hertz for molecules of six different benzenoid hydrocarbons: benzene, naphthalene, biphenyl, anthracene, phenanthrene, and pyrene. The calculations are based on both the actual and the average molecular geometries. It is found that only the actual molecular geometries can always yield the correct relative order of values for the H-H coupling constants. For the calculated C-C coupling constants, as for the calculated C-H coupling constants, the signs are positive (negative) for an odd (even) number of bonds connecting the two nuclei. Agreements between the calculated and experimental values of the coupling constants for all six molecules are comparable to those reported previously for other molecules.

Long, S. A. T.↗

Differential scattering cross sections for collisions of 0.5-, 1.5-, and 5.0-keV helium atoms with He, H2, N2, and O2

This paper reports the first results of an experimental program established to provide cross section data for use in modeling various atmospheric processes. Absolute cross sections, differential in the scattering angle, have been measured for collisions of 0.5-, 1.5-, and 5.0-keV helium atoms with He, H2, N2, and O2 at laboratory scattering angles between 0.1 deg and 5 deg. The results are the sums of cross sections for elastic and inelastic scattering of helium atoms; charged collision products are not detected. Integration of the differential cross section data yields integral cross sections consistent with measurements by other workers. The apparatus employs a position-sensitive detector for both primary and scattered particles and uses a short target cell with a large exit aperture to ensure a simple and well-defined apparatus geometry.

Newman, J. H.↗

Effect of nose shape on three-dimensional stagnation region streamlines and heating rates

A new method for calculating the three-dimensional inviscid surface streamlines and streamline metrics using Cartesian coordinates and time as the independent variable of integration has been developed. The technique calculates the streamline from a specified point on the body to a point near the stagnation point by using a prescribed pressure distribution in the Euler equations. The differential equations, which are singular at the stagnation point, are of the two point boundary value problem type. Laminar heating rates are calculated using the axisymmetric analog concept for three-dimensional boundary layers and approximate solutions to the axisymmetric boundary layer equations. Results for elliptic conic forebody geometries show that location of the point of maximum heating depends on the type of conic in the plane of symmetry and the angle of attack, and that this location is in general different from the stagnation point. The new method was found to give smooth predictions of heat transfer in the nose region where previous methods gave oscillatory results.

Hassan, Basil↗

Session on High Speed Civil Transport Design Capability Using MDO and High Performance Computing

Since the inception of CAS in 1992, NASA Langley has been conducting research into applying multidisciplinary optimization (MDO) and high performance computing toward reducing aircraft design cycle time. The focus of this research has been the development of a series of computational frameworks and associated applications that increased in capability, complexity, and performance over time. The culmination of this effort is an automated high-fidelity analysis capability for a high speed civil transport (HSCT) vehicle installed on a network of heterogeneous computers with a computational framework built using Common Object Request Broker Architecture (CORBA) and Java. The main focus of the research in the early years was the development of the Framework for Interdisciplinary Design Optimization (FIDO) and associated HSCT applications. While the FIDO effort was eventually halted, work continued on HSCT applications of ever increasing complexity. The current application, HSCT4.0, employs high fidelity CFD and FEM analysis codes. For each analysis cycle, the vehicle geometry and computational grids are updated using new values for design variables. Processes for aeroelastic trim, loads convergence, displacement transfer, stress and buckling, and performance have been developed. In all, a total of 70 processes are integrated in the analysis framework. Many of the key processes include automatic differentiation capabilities to provide sensitivity information that can be used in optimization. A software engineering process was developed to manage this large project. Defining the interactions among 70 processes turned out to be an enormous, but essential, task. A formal requirements document was prepared that defined data flow among processes and subprocesses. A design document was then developed that translated the requirements into actual software design. A validation program was defined and implemented to ensure that codes integrated into the framework produced the same results as their standalone counterparts. Finally, a Commercial Off the Shelf (COTS) configuration management system was used to organize the software development. A computational environment, CJOPT, based on the Common Object Request Broker Architecture, CORBA, and the Java programming language has been developed as a framework for multidisciplinary analysis and Optimization. The environment exploits the parallelisms inherent in the application and distributes the constituent disciplines on machines best suited to their needs. In CJOpt, a discipline code is "wrapped" as an object. An interface to the object identifies the functionality (services) provided by the discipline, defined in Interface Definition Language (IDL) and implemented using Java. The results of using the HSCT4.0 capability are described. A summary of lessons learned is also presented. The use of some of the processes, codes, and techniques by industry are highlighted. The application of the methodology developed in this research to other aircraft are described. Finally, we show how the experience gained is being applied to entirely new vehicles, such as the Reusable Space Transportation System. Additional information is contained in the original.

Rehder, Joe↗

Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

We propose a general procedure for the numerical calculation of the harmonic vibrational frequencies that is based on internal coordinates and Wilson’s GF methodology via double differentiation of the energy. The internal coordinates are defined as the geometrical parameters of a Z-matrix structure, thus avoiding issues related to their redundancy. Linear arrangements of atoms are described using a dummy atom of infinite mass. The procedure has been automated in FORTRAN90 and its main advantage lies in the nontrivial reduction of the number of single-point energy calculations needed for the construction of the Hessian matrix when compared to the corresponding number using double differentiation in Cartesian coordinates. For molecules of C 1 symmetry the computational savings in the energy calculations amount to 36N – 30, where N is the number of atoms, with additional savings when symmetry is present. Typical applications for small and medium size molecules in their minimum and transition state geometries as well as hydrogen bonded clusters (water dimer and trimer) are presented. Finally, in all cases the frequencies based on internal coordinates differ on average by <1 cm –1 from those obtained from Cartesian coordinates.

Miliordos, Evangelos↗

Analytic cubic and quartic force fields using density-functional theory

We present the first analytic implementation of cubic and quartic force constants at the level of Kohn–Sham density-functional theory. The implementation is based on an open-ended formalism for the evaluation of energy derivatives in an atomic-orbital basis. The implementation relies on the availability of open-ended codes for evaluation of one- and two-electron integrals differentiated with respect to nuclear displacements as well as automatic differentiation of the exchange–correlation kernels. We use generalized second-order vibrational perturbation theory to calculate the fundamental frequencies of methane, ethane, benzene, and aniline, comparing B3LYP, BLYP, and Hartree–Fock results. The Hartree–Fock anharmonic corrections agree well with the B3LYP corrections when calculated at the B3LYP geometry and from B3LYP normal coordinates, suggesting that the inclusion of electron correlation is not essential for the reliable calculation of cubic and quartic force constants.

74 ATOMIC AND MOLECULAR PHYSICS↗

Self-similar Reynolds-averaged mechanical–scalar turbulence models for reshocked Richtmyer–Meshkov instability-induced mixing in the small Atwood number limit

Analytical self-similar solutions to two-, three-, and four-equation Reynolds-averaged mechanical–scalar turbulence models describing incompressible turbulent Richtmyer–Meshkov instability-induced mixing in planar geometry derived in the small Atwood number limit are extended to construct models for reshocked Richtmyer–Meshkov mixing. In this study, the models are based on the turbulent kinetic energy K and its dissipation rate ε, together with the scalar variance S and its dissipation rate χ modeled either differentially or algebraically. The three- and four-equation models allow for a simultaneous description of mechanical and scalar mixing, i.e., mixing layer growth and molecular mixing. Mixing layer growth parameters and other physical observables were obtained explicitly as functions of the model coefficients and were used to calibrate the model coefficients. Here, the solutions for the singly shocked Richtmyer–Meshkov case for the mixing layer width and the turbulent fields are used to construct piecewise-continuous generalizations of these quantities for times after reshock. For generality, the post-reshock mixing layer width is not assumed to grow with the same power-law as the pre-reshock width, and an impulsive approximation applied to Rayleigh–Taylor instability growth is used to establish the expression for the post-reshock width. A four-equation model is then used to illustrate the spatiotemporal behavior of the mean and turbulent fields and late-time turbulent equation budgets across the mixing layer. The reference solutions derived here can provide systematic calibrations and better understanding of mechanical–scalar turbulence models and their predictions for reshocked Richtmyer–Meshkov instability-induced turbulent mixing in the very large Reynolds number limit.

42 ENGINEERING↗

Simulation of CEFR neutronic start-up tests with FENNECS

This paper presents simulation results of selected Neutronic Start-up Tests of the China Experimental Fast Reactor (CEFR) obtained by the neutronics code FENNECS that have been performed within the frame of the IAEA Coordinated Research Program I31032. The Finite Element Neutronics code FENNECS is developed at GRS and solves the few-group steady-state and transient diffusion equation using a Galerkin-based finite element approach. Its main purpose is the safety assessment of Small Modular Reactors and Micro Reactors with complex geometry (e.g., rotating control drums) which gain increased interest internationally. Serpent has been applied to create reference models of the CEFR and cross-section libraries in 10 energy groups for FENNECS. Using these libraries, the following experiments have been simulated with FENNECS: net criticality, control rod integral and differential worth, void reactivity effect, subassembly exchange reactivity effects and reaction rate distribution. The obtained satisfactory agreements with the measurements represent a valuable contribution to the validation of FENNECS. (author)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

A Modulated Differential Scanning Calorimetry Method for Characterization of Poly(ester urethane) Elastomer

A systematic series of experiments is presented utilizing MDSC to resolve the overlapping melt peaks found when analyzing poly(ester urethane) block copolymer elastomer by MDSC. Testing method parameters are idealized through diagnostic methods, leading to method parameters individualized to the material, which allow to optimize the MDSC method for the poly(ester urethane) characterization despite potentially problematic sample geometry. This is the second in a series of three reports on the degradation processes and physical properties of the materials used in polymer bonded explosive 9501.

36 MATERIALS SCIENCE↗

Analysis of nonlifting and lifting airfoils in transonic flow by parametric differentiation

A method is presented which allows one to solve nonlinear transonic flow problems by analyzing a sequence of linear equations. The small disturbance formulation of steady transonic flow over airfoils is linearized by considering the perturbations due to small changes in airfoil thickness ratio and angle of attack. Repeatedly incrementing those parameters results in a series of nonlinear solutions and cumulatively determines the effects of large changes in airfoil geometry. Successive line overrelaxation is used to solve the associated linear equations and is coupled with predictor-corrector methods to yield series of nonlinear solutions. Computed pressure distributions on biconvex airfoils show good agreement with experimental data and other transonic prediction methods. Possible extensions to unsteady and/or three-dimensional transonic flow problems are briefly discussed.

Whitlow, W., Jr.↗

Non-geometric fluxes, quasi-Hopf twist deformations, and nonassociative quantum mechanics

We analyse the symmetries underlying nonassociative deformations of geometry in non-geometric R-flux compactifications which arise via T-duality from closed strings with constant geometric fluxes. Starting from the non-abelian Lie algebra of translations and Bopp shifts in phase space, together with a suitable cochain twist, we construct the quasi-Hopf algebra of symmetries that deforms the algebra of functions and the exterior differential calculus in the phase space description of nonassociative R-space. In this setting, nonassociativity is characterised by the associator 3-cocycle which controls non-coassociativity of the quasi-Hopf algebra. We use abelian 2-cocycle twists to construct maps between the dynamical nonassociative star product and a family of associative star products parametrized by constant momentum surfaces in phase space. We define a suitable integration on these nonassociative spaces and find that the usual cyclicity of associative noncommutative deformations is replaced by weaker notions of 2-cyclicity and 3-cyclicity. Using this star product quantization on phase space together with 3-cyclicity, we formulate a consistent version of nonassociative quantum mechanics, in which we calculate the expectation values of area and volume operators, and find coarse-graining of the string background due to the R-flux.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Study of the von Neumann Stability Analysis of a Semi-implicit Numerical Method Applied Over the Radial Impurity Transport Equation in Tokamak Plasma

The radial impurity transport equation for tokamak plasma is a form of diffusion–convection–reaction equation. The impurity transport equation is solved to determine the distribution of impurity (non-fuel) ion species with different ionization states perpendicular to magnetic surfaces of tokamak plasma. The equation for each charge (ionization) state Z is a non-linear, second-order in space, first-order in time, parabolic partial differential equation coupled to the previous Z − 1 and the next Z + 1 charge states of the impurity species through its reaction term. The number of differential equations to be solved simultaneously is hence determined by the number of ionization states of the impurity species studied. The solution to the set of these coupled equations can be obtained using a semi-implicit numerical method applied on it. The present study describes the application of von Neumann stability analysis over the semi-implicit numerical method applied over the radial impurity transport equation and determines a generic stability criterion for the method. The stability analysis is further illustrated using the geometry of Aditya tokamak installed at the Institute for Plasma Research Gandhinagar, India as an example. The impurity species considered is oxygen (Atomic number = 8). This leads to a set of eight coupled equations for charge states Z = 1 to 8 over which von Neumann analysis is illustrated in present study.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Comparison of breakdown-voltage of contemporary and veteran photovoltaic backsheets

The ability of designated electrically insulating materials in a module, including the backsheet, to act as insulators is a key safety requirement for photovoltaic technology. The recently developed test standards IEC TS 62788-2 (including a method for direct-current breakdown-voltage) and IEC TS 62788-7-2 (for ultraviolet [UV] weathering) are examined for the first time together in this study. Thirty-six contemporary backsheets were compared using the breakdown-voltage test, before and after UV weathering, according to the recent A3 test condition. Twenty-eight backsheets, extracted from a variety of veteran photovoltaic modules, were also examined using the breakdown test. Additional characterizations were performed to interpret the breakdown-voltage results, including: surface and cross-sectional optical microscopy failure analysis; cross-sectional scanning electron (SEM) microscopy with EDS energy-dispersive X-ray spectroscopy (EDX) failure analysis; Fourier-transform infrared spectroscopy (FTIR) to identify the base resin and its chemical integrity; and differential scanning calorimetry (DSC) to identify phase transitions that might adversely affect degradation during weathering. The electrical insulation for the backsheets is discussed relative to: the industry safety requirement; features observed to facilitate the degradation of insulation; the validity of the artificial UV weathering test; the validity of the sheet geometry used for specimens in this study; and the validity of subsequent mechanical testing.

14 SOLAR ENERGY↗

Nonlinear dynamics of dipoles in microtubules: Pseudospin model

We perform a theoretical study of the dynamics of the electric field excitations in a microtubule by taking into consideration the realistic cylindrical geometry, dipole-dipole interactions of the tubulin-based protein heterodimers, the radial electric field produced by the solvent, and a possible degeneracy of energy states of individual heterodimers. The consideration is done in the frame of the classical pseudospin model. We derive the system of nonlinear dynamical partial differential equations of motion for interacting dipoles and the continuum version of these equations. We obtain the solutions of these equations in the form of snoidal waves, solitons, kinks, and localized spikes. Our results will help to achieve a better understanding of the functional properties of microtubules including the motor protein dynamics and the information transfer processes. Our considerations are based on classical dynamics. Finally, some speculations on the role of possible quantum effects are also made.

59 BASIC BIOLOGICAL SCIENCES↗

A User Guide to PARET/ANL (V.7.6) (Rev.1)

PARET was originally created in 1969 at what is now Idaho National Laboratory (INL), to analyze reactivity insertion events in research and test reactor cores cooled by light or heavy water, with fuel composed of either plates or pins. The use of PARET is also appropriate for fuel assemblies with curved fuel plates when their radii of curvatures are large with respect to the fuel plate thickness. The PARET/ANL version of the code has been developed at Argonne National Laboratory (ANL) under the sponsorship of the U.S. Department of Energy/NNSA, and has been used by the Reactor Conversion Program to determine the expected transient behavior of a large number of reactors. PARET/ANL models the various fueled regions of a reactor core as channels. Each of these channels consists of a single flat fuel plate/pin (including cladding and, optionally, a gap) with water coolant on each side. In slab geometry the coolant channels for a given fuel plate are of identical dimensions (mirror symmetry), but they can be of different thickness in each channel. There can be many channels, but each channel is independent and coupled only through reactivity feedback effects to the whole core. The time-dependent differential equations that represent the system are replaced by an equivalent set of finite-difference equations in space and time, which are integrated numerically. PARET/ANL uses fundamentally the same numerical scheme as RELAP5 for the time-integration of the point-kinetics equations. The one-dimensional thermal-hydraulic model includes temperature-dependent thermal properties of the solid materials, such as heat capacity and thermal conductivity, as well as the transient heat production and heat transfer from the fuel meat to the coolant. Temperature- and pressure-dependent thermal properties of the coolant such as enthalpy, density, thermal conductivity, and viscosity are also used in determining parameters such as friction factors and heat transfer coefficients. The code first determines the steady-state solution for the initial state. Then the solution of the transient is obtained by integration in time and space. Multiple heat transfer, DNB and flow instability correlations are available. The code was originally developed to model reactors cooled by an open loop, which was adequate for rapid transients in pool-type cores. An external loop model appropriate for Miniature Neutron Source Reactors (MNSR’s) was also added to PARET/ANL to model natural circulation within the vessel, heat transfer from the vessel to pool and heat loss by evaporation from the pool. PARET/ANL also contains models for decay heat after shutdown, control rod reactivity versus time or position, time-dependent pump flow, and loss-of-flow event with flow reversal as well as logic for trips on period, power, and flow. Feedback reactivity effects from coolant density changes and temperature changes are represented by tables. Feedback reactivity from fuel heat-up (Doppler Effect) is represented by a four-term polynomial in powers of fuel temperature. Photo-neutrons produced in beryllium or in heavy water may be included in the point-kinetics equations by using additional delayed neutron groups.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A User Guide to PARET/ANL

PARET was originally created in 1969 at what is now Idaho National Laboratory (INL), to analyze reactivity insertion events in research and test reactor cores cooled by light or heavy water, with fuel composed of either plates or pins. The use of PARET is also appropriate for fuel assemblies with curved fuel plates when their radii of curvatures are large with respect to the fuel plate thickness. The PARET/ANL version of the code has been developed at Argonne National Laboratory (ANL) under the sponsorship of the U.S. Department of Energy/NNSA since the inception of the Reactor Conversion Program. Since Reduced Enrichment for Research and Test Reactors (RERTR) began in 1978, PARET/ANL has been benchmarked to experimental data including SPERT testing, and used to determine the expected transient behavior of a large number of reactors regardless of enrichment both inside and outside the Reactor Conversion Program. This document provides the pertinent information for the use of PARET/ANL Version 7.6. PARET/ANL models the various fueled regions of a reactor core as channels. Each of these channels consists of a single flat fuel plate/pin (including cladding and, optionally, a gap) with water coolant on each side. In slab geometry the coolant channels for a given fuel plate are of identical dimensions (mirror symmetry), but they can be of different thickness in each channel. There can be many channels, but each channel is independent and coupled only through reactivity feedback effects to the whole core. The time-dependent differential equations that represent the system are replaced by an equivalent set of finite-difference equations in space and time, which are integrated numerically. PARET/ANL uses fundamentally the same numerical scheme as RELAP5 for the time-integration of the point-kinetics equations. The one-dimensional thermal-hydraulic model includes temperature-dependent thermal properties of the solid materials, such as heat capacity and thermal conductivity, as well as the transient heat production and heat transfer from the fuel meat to the coolant. Temperature- and pressure-dependent thermal properties of the coolant such as enthalpy, density, thermal conductivity, and viscosity are also used in determining parameters such as friction factors and heat transfer coefficients. The code first determines the steady-state solution for the initial state. Then the solution of the transient is obtained by integration in time and space. Multiple heat transfer, DNB and flow instability correlations are available. The code was originally developed to model reactors cooled by an open loop, which was adequate for rapid transients in pool-type cores. An external loop model appropriate for Miniature Neutron Source Reactors (MNSR’s) was also added to PARET/ANL to model natural circulation within the vessel, heat transfer from the vessel to pool and heat loss by evaporation from the pool. PARET/ANL also contains models for decay heat after shutdown, control rod reactivity versus time or position, time-dependent pump flow, and loss-of-flow event with flow reversal as well as logic for trips on period, power, and flow. Feedback reactivity effects from coolant density changes and temperature changes are represented by tables. Feedback reactivity from fuel heat-up (Doppler Effect) is represented by a four-term polynomial in powers of fuel temperature. Photo-neutrons produced in beryllium or in heavy water may be included in the point-kinetics equations by using additional delayed neutron groups.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

A User Guide to PARET/ANL

PARET was originally created in 1969 at what is now Idaho National Laboratory (INL), to analyze reactivity insertion events in research and test reactor cores cooled by light or heavy water, with fuel composed of either plates or pins. The use of PARET is also appropriate for fuel assemblies with curved fuel plates when their radii of curvatures are large with respect to the fuel plate thickness. The PARET/ANL version of the code has been developed at Argonne National Laboratory (ANL) under the sponsorship of the U.S. Department of Energy/NNSA since the inception of the Reactor Conversion Program. Since Reduced Enrichment for Research and Test Reactors (RERTR) began in 1978, PARET/ANL has been benchmarked to experimental data including SPERT testing, and used to determine the expected transient behavior of a large number of reactors regardless of enrichment both inside and outside the Reactor Conversion Program. This document provides the pertinent information for the use of PARET/ANL Version 7.6. PARET/ANL models the various fueled regions of a reactor core as channels. Each of these channels consists of a single flat fuel plate/pin (including cladding and, optionally, a gap) with water coolant on each side. In slab geometry the coolant channels for a given fuel plate are of identical dimensions (mirror symmetry), but they can be of different thickness in each channel. There can be many channels, but each channel is independent and coupled only through reactivity feedback effects to the whole core. The time-dependent differential equations that represent the system are replaced by an equivalent set of finite-difference equations in space and time, which are integrated numerically. PARET/ANL uses fundamentally the same numerical scheme as RELAP5 for the time-integration of the point-kinetics equations. The one-dimensional thermal-hydraulic model includes temperature-dependent thermal properties of the solid materials, such as heat capacity and thermal conductivity, as well as the transient heat production and heat transfer from the fuel meat to the coolant. Temperature- and pressure-dependent thermal properties of the coolant such as enthalpy, density, thermal conductivity, and viscosity are also used in determining parameters such as friction factors and heat transfer coefficients. The code first determines the steady-state solution for the initial state. Then the solution of the transient is obtained by integration in time and space. Multiple heat transfer, DNB and flow instability correlations are available. The code was originally developed to model reactors cooled by an open loop, which was adequate for rapid transients in pool-type cores. An external loop model appropriate for Miniature Neutron Source Reactors (MNSR’s) was also added to PARET/ANL to model natural circulation within the vessel, heat transfer from the vessel to pool and heat loss by evaporation from the pool. PARET/ANL also contains models for decay heat after shutdown, control rod reactivity versus time or position, time-dependent pump flow, and loss-of-flow event with flow reversal as well as logic for trips on period, power, and flow. Feedback reactivity effects from coolant density changes and temperature changes are represented by tables. Feedback reactivity from fuel heat-up (Doppler Effect) is represented by a four-term polynomial in powers of fuel temperature. Photo-neutrons produced in beryllium or in heavy water may be included in the point-kinetics equations by using additional delayed neutron groups.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗