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All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

ACCESS 3. Approximation concepts code for efficient structural synthesis: User's guide

A user's guide is presented for ACCESS-3, a research oriented program which combines dual methods and a collection of approximation concepts to achieve excellent efficiency in structural synthesis. The finite element method is used for structural analysis and dual algorithms of mathematical programming are applied in the design optimization procedure. This program retains all of the ACCESS-2 capabilities and the data preparation formats are fully compatible. Four distinct optimizer options were added: interior point penalty function method (NEWSUMT); second order primal projection method (PRIMAL2); second order Newton-type dual method (DUAL2); and first order gradient projection-type dual method (DUAL1). A pure discrete and mixed continuous-discrete design variable capability, and zero order approximation of the stress constraints are also included.

Fleury, C.↗
DOE OSTI2021

Importance of charge self-consistency in first-principles description of strongly correlated systems

First-principles approaches have been successful in solving many-body Hamiltonians for real materials to an extent when correlations are weak or moderate. As the electronic correlations become stronger often embedding methods based on first-principles approaches are used to better treat the correlations by solving a suitably chosen many-body Hamiltonian with a higher level theory. The success of such embedding theories, often referred to as second-principles, is commonly measured by the quality of self-energy Σ which is either a function of energy or momentum or both. However, Σ should, in principle, also modify the electronic eigenfunctions and thus change the real space charge distribution. While such practices are not prevalent, some works that use embedding techniques do take into account these effects. In such cases, choice of partitioning, of the parameters defining the correlated Hamiltonian, of double-counting corrections, and the adequacy of low-level Hamiltonian hosting the correlated subspace hinder a systematic and unambiguous understanding of such effects. Further, for a large variety of correlated systems, strong correlations are largely confined to the charge sector. Then an adequate nonlocal low-order theory is important, and the high-order local correlations embedding contributes become redundant. Here we study the impact of charge self-consistency within two example cases, TiSe 2 and CrBr 3 , and show how real space charge re-distribution due to correlation effects taken into account within a first-principles Green’s function-based many-body perturbative approach is key in driving qualitative changes to the final electronic structure of these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Performing k eff Validation of As-Loaded Criticality Safety Calculations Using UNF-ST&DARDS: Applicable Experiment Selection

The general method for performing validation of as loaded criticality safety calculations using UNF ST&DARDS is presented in a paper by Clarity, which includes a description of the UNF-ST&DARDS system. Proof-of-principle analyses were performed in the summer of 2019 for MPC-32 dual purpose canisters (DPCs) containing pressurized water reactor (PWR) fuel assemblies. Summaries of these results are presented in this and a companion paper for this conference. The current paper describes the TSUNAMI-IP calculations performed to select applicable experiments for validation of 11 MPC-32 DPCs. The companion paper discusses the TSUNAMI-3D calculations used to generate sensitivity data to support the experiment selections discussed here. Experiment selection is based on the sensitivity/uncertainty (S/U) methods used to validate criticality safety calculations of as-loaded DPCs containing pressurized water reactor (PWR) spent nuclear fuel (SNF). This process has been demonstrated and is summarized in this paper. The approach is similar to that used in NUREG/CR-7109, which provides an approach for validation of PWR burnup credit (BUC), including major and minor actinides and major fission products. The premise of S/U-based validation is that applicable experiments—those having a similar bias to a given application system—will have similar sensitivities for each isotope and reaction in the two systems. It is assumed that cross sections with larger uncertainties are more likely to contain data errors which contribute to the bias. The integral index c k thus propagates the system sensitivities with the nuclear covariance data to calculate a correlation coefficient representing the similarity of the two systems. In this work, a c k value of 0.8 or higher is interpreted as identifying an experiment with sufficient similarity for use in validation. This paper presents a brief summary of the characteristics of the 11 MPC-32 DPCs used in the proof of-principle analysis for as-loaded criticality safety calculation validation and an overview of the critical experiment suite with which each of these DPC models was compared. A summary and discussion of c k results is also presented, followed by conclusions and a discussion of future work to be performed for validation of UNF ST&DARDS as-loaded criticality safety calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Solitons and protein folding: An In Silico experiment

Protein folding [1] is the process of formation of a functional 3D structure from a random coil — the shape in which amino-acid chains leave the ribosome. Anfinsen’s dogma states that the native 3D shape of a protein is completely determined by protein’s amino acid sequence. Despite the progress in understanding the process rate and the success in folding prediction for some small proteins, with presently available physics-based methods it is not yet possible to reliably deduce the shape of a biologically active protein from its amino acid sequence. The protein-folding problem endures as one of the most important unresolved problems in science; it addresses the origin of life itself. Furthermore, a wrong fold is a common cause for a protein to lose its function or even endanger the living organism. Soliton solutions of a generalized discrete non-linear Schrödinger equation (GDNLSE) obtained from the energy function in terms of bond and torsion angles κ and τ provide a constructive theoretical framework for describing protein folds and folding patterns [2]. Here we study the dynamics of this process by means of molecular-dynamics simulations. The soliton manifestation is the pattern helix–loop–helix in the secondary structure of the protein, which explains the importance of understanding loop formation in helical proteins. We performed in silico experiments for unfolding one subunit of the core structure of gp41 from the HIV envelope glycoprotein (PDB ID: 1AIK [3]) by molecular-dynamics simulations with the MD package GROMACS. We analyzed 80 ns trajectories, obtained with one united-atom and two different all-atom force fields, to justify the side-chain orientation quantification scheme adopted in the studies and to eliminate force-field based artifacts. Our results are compatible with the soliton model of protein folding and provide first insight into soliton-formation dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1974

Method of calculating gas dynamics and heat transfer in single stage refrigeration units

A generalized mathematical model of gas-dynamic and heat transfer processes in single-stage regenerative installations operating in Stirling, MacMahon, Gifford-MacMahon, and pulsating tube cycles is proposed. A numerical method os solving initial equations on a digital computer is given. This makes it possible to calculate the change in the thermodynamic parameters in the working cycle in different machine components, as well as the dependence of cold productivity on the temperature level in the steady regime.

Zhitomirskiy, I. S.↗
DOE OSTI2016

Using Green's Functions to Compute 3 Dimensional Neutron Flux Maps - 16016

The knowledge of the radionuclide content of radioactive waste is of utmost importance for safety and waste management reasons. Numerical simulations are used by EDF-DP2D to anticipate dismantling and radioactive waste management. The main numerical activation schemes include the computing of a 3 dimensional neutron flux map, obtained on the basis of a neutron propagation calculation. The codes used solve the transport equation called the Boltzmann equation without simplification. The Monte Carlo method is used to solve the Boltzmann equation. Random series of numbers are used to simulate the lives of millions of neutrons. The codes follow each neutron individually, from its birth to its disappearance by leakage, absorption, or fission, and then the neutron flux map is calculated at the nominal power rating conditions. The main drawback of the Monte Carlo codes is the large computing time needed to converge within acceptable statistical criteria. This extended time period is incompatible with the multiple fuel managements used by EDF to operate its NPPs because it is necessary to make a Monte Carlo calculation for each fuel loading pattern. The solution developed by EDF-DP2D is to use the importance factors of Green's Functions to simplify the computing of the 3 dimensional neutron flux maps. Physicists talk about Green's Functions where mathematicians talk about elementary solutions of linear equations with constant coefficients. With an activation scheme based on the Green's Functions approach the 3D neutron flux is obtained on the basis of the convolution of the normalized source contributions (i.e. normalized response matrices) with the neutrons emitted by the fuel assemblies. The response matrices to unitary sources are computed with the Monte Carlo code MCNP for different tallies of interest and the neutron sources emitted by the fuel are computed with a core code for different fuel loading patterns. The principal interest of this approach is the calculation of the response matrices to unitary sources that can be used for all power distributions, thus limiting the Monte Carlo computing time. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

TH-EF-BRB-07: Novel Hardware and Software Platform for Intermediate Energy 4π Radiotherapy

Purpose: To develop a robust and efficient platform for the optimization and robotic delivery of highly noncoplanar intensity modulated radiotherapy, which enables significant reduction of normal tissue toxicity and escalation of tumor dose. Methods: An innovative high-output compact 3 MV linac was designed for mounting onto a commercial robotic system in order to access the entire 4π beam solution space without moving the patient couch. The use of intermediate energy X-rays for radiotherapy was evaluated in comparison to clinical plans delivered using 6 MV X-rays and a state-of-the-art delivery system. Monte Carlo simulations of a 3 MV percent depth dose curve were performed for intermediate energy dose calculation. The beam model was used to create a convolution/superposition-based dose calculation engine for 3MV X-rays. The 4π greedy column generation algorithm was used for optimized beam selection and fluence map optimization. Results: A detailed design of the first 3 MV linac capable of producing a competitively high dose rate of >800 cGy/min at 100 cm was completed and verified through extensive simulation. The complete linac head including a multileaf collimator can access most of the 4π solution space including the posterior orientations without changing the couch height. When compared to 6 MV clinical plans, the proposed 3 MV 4π plans demonstrated significantly better dose compactness and normal tissue sparing in brain, prostate, and partial breast treatment plans. Conclusion: We demonstrate the design of a highly versatile radiotherapy machine to natively deliver non-coplanar 4π radiotherapy without the need to move the patient during treatment. This novel platform is efficient and capable of providing dosimetry that is 30–50% more compact than existing therapy platforms. The new system is projected to be cost effective due to improved treatment time and automation. NIH R43CA183390, NIH R01CA188300.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Comparison Study of Upper Subcritical Limits Derived Using Sensitivity/Uncertainty Tools: Case Studies of U233-SOL-THERM-001-001, MIX-COMP-THERM-001-001, IEU-MET-FAST-002-001, LEU-COMP-THERM-001-001, LEU-SOL-THERM-004-001

Neutron transport methods used to establish subcriticality require validation by comparison to critical experiments considered to be benchmarks. Whisper is a sensitivity/uncertainty analysis tool developed to assist with the task of validation in nuclear criticality safety. Details on the Whisper methodology can be found in References 1-3 on the MCNP® reference collection website at https://mcnp.lanl.gov. Whisper-1.0 was originally developed in 2014 and used to assist with nuclear criticality safety validation at Los Alamos National Laboratory. Whisper was upgraded in 2016 to Whisper-1.1 and prepared for release with MCNP6.2 [References 3-5]. Whisper contains a library of over 1100 critical experiment benchmarks and quantifies neutronic similarity of an application to benchmarks in the library. Using highest similarity benchmarks, Whisper computes a calculational margin (CM) encompassing of the worst-case bias and bias uncertainty at a 99% confidence level for each application. In addition, portions of the margin of subcriticality (MOS) for nuclear data uncertainty and potential code errors are computed. The baseline upper subcritical limit (USL) computed by Whisper is comprised of the CM, MOS nuclear data , and MOS code errors . The Whisper baseline USL is absent a portion of the MOS due to the area of application, which is applied based upon judgment by the criticality safety analyst. An objective of this paper is to present the baseline USL, CM and portions of the MOS as computed by Whisper for comparison with similar sensitivity/uncertainty tools, such as those used by IRSN and ORNL. An initial comparison involved four critical experiment benchmarks: HEU-MET-FAST-013-001, HEU-SOLTHERM-001-008, PU-MET-FAST-022-001, AND PU-SOL-THERM-001-001, which have been documented in References 10-13. This study extends the comparison to include cases U233-SOL-THERM-001-001, MIX-COMP-THERM-001-001, IEU-MET-FAST-002-001, LEU-COMP-THERM-001-001, LEU-SOL-THERM- 004-001.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1975

Minimization search method for data inversion

Technique has been developed for determining values of selected subsets of independent variables in mathematical formulations. Required computation time increases with first power of the number of variables. This is in contrast with classical minimization methods for which computational time increases with third power of the number of variables.

Fymat, A. L.↗
NASA NTRS1988

Parameter identification methods for improving structural dynamic models

There is an increasing need to develop Parameter Identification methods for improving structural dynamic models, based on the inability of engineers to produce mathematical models which correlate with experimental data. This research explores the efficiency of combining Component Mode Synthesis (substructuring) methods with Parameter Identification procedures in order to improve analytical modeling of structural components and their connections. Improvements are computed in terms of physical stiffness and damping parameters in order that the physical characteristics of the model can be better understood. Connections involving both viscous and friction damping are investigated. Substructuring methods are utilized to reduce the complexity of the identification problem. Component and inter-component structural connection properties are evaluated and identified independently, thus simplifying the identification problem. It is shown that modal test data is effective for identifying modeling problems associated with structural components, and for determining the stiffness and damping properties of intercomponent connections. In general, Parameter Identification is improved when greater quantities of experimental data are available.

Lawrence, Charles↗
DOE OSTI2017

Generalized parametrization methods for centroid and envelope dynamics of charged particle beams in coupled lattices

For almost 60 years, the well-known Courant-Snyder (CS) theory has been employed as the standard method to describe the uncoupled dynamics of charged particle beams in electromagnetic focusing lattices. Meanwhile, the generalization of the CS theory to coupled dynamics with two or more degrees of freedom has been attempted in numerous directions. The parametrization method developed by Qin and Davidson is particularly noteworthy, because their method enables the treatment of complicated coupled beam dynamics using a remarkably similar mathematical structure to that of the original CS theory. Here in this paper, we revisit the Qin-Davidson parametrization method and extend it to include beam centroid motions. The linear terms in the quadratic Hamiltonian for the coupled dynamics are handled by introducing a special time-dependent canonical transformation. In this manner, we show that the centroid dynamics is decoupled from the envelope dynamics, even for the cases of coupled lattice, and all formulations of the Qin-Davidson method can be applied in a straightforward manner.

43 PARTICLE ACCELERATORS↗
NASA NTRS1992

Application of a laser scanner to three dimensional visual sensing tasks

The issues are described which are associated with using a laser scanner for visual sensing and the methods developed by the author to address them. A laser scanner is a device that controls the direction of a laser beam by deflecting it through a pair of orthogonal mirrors, the orientations of which are specified by a computer. If a calibrated laser scanner is combined with a calibrated camera, it is possible to perform three dimensional sensing by directing the laser at objects within the field of view of the camera. There are several issues associated with using a laser scanner for three dimensional visual sensing that must be addressed in order to use the laser scanner effectively. First, methods are needed to calibrate the laser scanner and estimate three dimensional points. Second, methods to estimate three dimensional points using a calibrated camera and laser scanner are required. Third, methods are required for locating the laser spot in a cluttered image. Fourth, mathematical models that predict the laser scanner's performance and provide structure for three dimensional data points are necessary. Several methods were developed to address each of these and has evaluated them to determine how and when they should be applied. The theoretical development, implementation, and results when used in a dual arm eighteen degree of freedom robotic system for space assembly is described.

Ryan, Arthur M.↗
DOE OSTI2021

Uniformly Ordered Binary Decision Algorithm for Benchmark Experiment Correlations in Whisper Validation

When performing a validation exercise for determining the upper subcritical limit of a nuclear criticality safety application, an analyst should select and perform a statistical analysis on a population of benchmark experiments that are neutronically similar to the application. The size of this population should be sufficiently large such that the statistical analysis has a high degree of confidence that the bias plus bias uncertainty (calculational margin) has been accurately quantified. A complication arises because many benchmark experiments share common components, leading to correlations in their measured effective multiplication factors. Correlations between benchmark experiments within the population reduces its predictive power. This motivates the need for methods that consider benchmark experiment correlations and ensure adequate statistical significance of results. The Whisper code is a statistical analysis pack- age that incorporates nuclear data sensitivity coefficients from MCNP to assess benchmark experiment similarity and then performs an extreme-value analysis to estimate the bias plus bias uncertainty. The original methodology in Whisper does not consider the effect of benchmark experiment correlations when making this estimation, and this summary proposes the uniformly ordered binary decision algorithm to address this shortcoming. The original methodology in Whisper computes similarity coefficients ck for an application compared to all benchmark experiments in its library and develops weighting factors for a selected population proportional to the ck values. The methodology can be interpreted as statistically emulating a validation exercise for a particular application where the weighting factors may be viewed as the likelihood that an analyst would include a particular benchmark experiment within the population. The effective sample size of the population is the expected or mean number of benchmark experiments in the population. The uniformly ordered binary decision algorithm identifies clusters of correlated benchmark experiments within the population and then computes adjusted weighting factors based on the magnitude of the correlation coefficients within the cluster to compute a reduced effective sample size accounting for the lower information content because of correlations. Benchmark experiments within the cluster are ordered randomly with equal probability and probabilistic decisions are made as to whether a benchmark. experiment within the cluster should treated as redundant with a previous one; if two redundant benchmark experiments are included, then the conservative worst case bias plus bias uncertainty is used and the pair is counted as a single benchmark experiment in the population. Results are provided for HEU solutions in a research version of the Whisper software using benchmark experiment correlations provided by DICE, the Database for the International Criticality Safety Benchmark Evaluation Project (ICSBEP). These show that there can be a significant increase in the bias plus bias uncertainty because the effective sample size is reduced, and therefore the algorithm, needing to meet sample size requirements, expands the benchmark experiment population by accepting less similar benchmark experiments that would have otherwise not been included.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1991

Nonequilibrium turbulence modeling effects on transonic vortical flows about delta wings

The Johnson-King turbulence model that is a viable method for calculating two dimensional transonic separated flows was extended into three dimensions. The implementation was done for Navier Stokes flow solvers written in general curvilinear coordinates. The present approach used in turbulence modeling is based on streamwise integration of an ordinary differential equation (o.d.e.) that governs the maximum Reynolds shear stress behavior. Streamwise integration of the o.d.e. approach was found to offer great mathematical simplicity and economy for three dimensional Navier Stokes methods. Thus, the new method is quick, simple, and very cheap. The new method was first checked against the data of a well known transonic axisymmetric bump experiment, and a good agreement was obtained. Later, the new method was used to compute the flow around a low aspect ratio wing in a transonic wind tunnel. Finally it was employed to study the nonequilibrium turbulence effects on the transonic vortical flows about a 65 deg sweep round leading edge delta wing.

Unver Kaynak↗
DOE OSTI2018

Analysis of the Spectral Stability of the Generalized Runge–Kutta Methods Applied to Initial-Boundary-Value Problems for Equations of the Parabolic Type. I. Explicit Methods

We develop a general algorithm for the analysis the spectral stability of generalized multistage Runge–Kutta methods of various orders of accuracy as applied to the numerical integration with respect to time of an initial-boundary-value problem for the second-order parabolic equation. The expression for the function of spectral stability is obtained in two alternative forms: on the basis of matrix relations and in the determinant form. We study specific realizations of various generalized explicit Runge–Kutta methods and their spectral stability. It is shown that all explicit generalized Runge–Kutta methods possess the property of conditional spectral stability and the property of conditional monotonicity of the numerical solution in time whose violation leads to the appearance of false oscillations of the approximate solution. The stability function for these methods is polynomial. It is shown that the application of two-stage generalized explicit Runge–Kutta methods leads to the appearance of predictor-corrector-type schemes. In the case of nonstationary one-dimensional heat-conduction problem, on the basis of a one-stage generalized Runge–Kutta method, we obtain the classical two-layer conditionally stable explicit finite-difference scheme on a four-point template. It is demonstrated that the five-stage generalized Runge–Kutta–Merson method is characterized by the weakest condition of spectral stability as compared with all investigated explicit generalized Runge–Kutta methods.

42 ENGINEERING↗