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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Method and apparatus for temperature-gradient aware data-placement for 3D stacked DRAMs

A system including a stack of two or more layers of volatile memory, such as layers of a 3D stacked DRAM memory, places data in the stack based on a temperature or a refresh rate. When a threshold is exceeded, data are moved from a first region to a second region in the stack, the second region having one or both of a second temperature lower than a first temperature of the first region or a second refresh rate lower than a first refresh rate of the first region.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

An efficient implementation is presented for analytic gradients of the coupled-cluster singles and doubles (CCSD) method with the density-fitting approximation, denoted DF-CCSD. Frozen core terms are also included. When applied to a set of alkanes, the DF-CCSD analytic gradients are significantly accelerated compared to conventional CCSD for larger molecules. The efficiency of our DF-CCSD algorithm arises from the acceleration of several different terms, which are designated as the “gradient terms”: computation of particle density matrices (PDMs), generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the relaxed PDMs and GFM, back-transformation of PDMs and GFM to the atomic orbital (AO) basis, and evaluation of gradients in the AO basis. For the largest member of the alkane set (C{sub 10}H{sub 22}), the computational times for the gradient terms (with the cc-pVTZ basis set) are 2582.6 (CCSD) and 310.7 (DF-CCSD) min, respectively, a speed up of more than 8-folds. For gradient related terms, the DF approach avoids the usage of four-index electron repulsion integrals. Based on our previous study [U. Bozkaya, J. Chem. Phys. 141, 124108 (2014)], our formalism completely avoids construction or storage of the 4-index two-particle density matrix (TPDM), using instead 2- and 3-index TPDMs. The DF approach introduces negligible errors for equilibrium bond lengths and harmonic vibrational frequencies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

Face- and Cell-Averaged Nodal-Gradient Approach to Cell-Centered Finite-Volume Method on Mixed Grids

In this paper, the averaged nodal-gradient approach previously developed for triangular grids is extended to mixed triangular-quadrilateral grids. It is shown that the face- averaged approach leads to deteriorated iterative convergence on quadrilateral grids. To develop a convergent solver, we consider cell-averaging instead of face-averaging for quadri- lateral cells. We show that the cell-averaged approach leads to a convergent solver and can be efficiently combined with the face-averaged approach on mixed grids. The method is demonstrated for various inviscid and viscous problems from low to high Mach numbers on two-dimensional mixed grids.

Nishikawa, Hiroaki↗
DOE OSTI2011

An Advanced Integrated Diffusion/Transport Method for the Design, Analysis and Optimization of the Very-High-Temperature Reactors

The main objective of this research is to develop an integrated diffusion/transport (IDT) method to substantially improve the accuracy of nodal diffusion methods for the design and analysis of Very High Temperature Reactors (VHTR). Because of the presence of control rods in the reflector regions in the Pebble Bed Reactor (PBR-VHTR), traditional nodal diffusion methods do not accurately model these regions, within which diffusion theory breaks down in the vicinity of high neutron absorption and steep flux gradients. The IDT method uses a local transport solver based on a new incident flux response expansion method in the controlled nodes. Diffusion theory is used in the rest of the core. This approach improves the accuracy of the core solution by generating transport solutions of controlled nodes while maintaining computational efficiency by using diffusion solutions in nodes where such a treatment is sufficient. The transport method is initially developed and coupled to the reformulated 3-D nodal diffusion model in the CYNOD code for PBR core design and fuel cycle analysis. This method is also extended to the prismatic VHTR. The new method accurately captures transport effects in highly heterogeneous regions with steep flux gradients. The calculations of these nodes with transport theory avoid errors associated with spatial homogenization commonly used in diffusion methods in reactor core simulators

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Evaluating methods to reduce duration of near-threshold fatigue crack growth rate measurements for low-alloy steels in hydrogen gas

Measurement of the near-threshold fatigue crack growth rate (da/dN) vs. stress-intensity factor range (∆K) relationship in hydrogen gas is essential for maximizing the calculated design fatigue life of high-pressure hydrogen storage vessels. However, such measurements are rarely performed, since the low cyclic loading frequencies applied in standard practice lead to prohibitively protracted test durations. The objective of this study was to demonstrate two means for reducing test durations when measuring near-threshold da/dN vs. ΔK relationships under decreasing ΔK for low-alloy pressure vessel steels in hydrogen gas: 1) imposing steeper K-gradients relative to the recommended limits in standards such as ASTM E647, and 2) increasing cyclic loading frequency relative to typical values applied during fatigue crack growth testing of low-alloy steels in hydrogen gas. Recognizing that steeper K-gradients could amplify loading-history effects, test methods employing this approach were designed to mitigate such effects by either maintaining constant K max or gradually increasing the K-gradient as the threshold was approached. Although the varying K-gradient method was vulnerable to loading-history effects in the form of plasticity-induced crack closure, particularly at lower stress ratio (R) and higher starting K max values, these effects could be compensated by applying the adjusted compliance ratio (ACR) method. Here, it was demonstrated that steeper K-gradients in concert with increased cyclic loading frequency reduced the duration of near-threshold fatigue crack growth tests in hydrogen gas by more than 99% relative to standard practices.

Fatigue threshold↗
DOE OSTI2011

POLARIZED LINE FORMATION IN MULTI-DIMENSIONAL MEDIA. IV. A FOURIER DECOMPOSITION TECHNIQUE TO FORMULATE THE TRANSFER EQUATION WITH ANGLE-DEPENDENT PARTIAL FREQUENCY REDISTRIBUTION

To explain the linear polarization observed in spatially resolved structures in the solar atmosphere, the solution of polarized radiative transfer (RT) equation in multi-dimensional (multi-D) geometries is essential. For strong resonance lines, partial frequency redistribution (PRD) effects also become important. In a series of papers, we have been investigating the nature of Stokes profiles formed in multi-D media including PRD in line scattering. For numerical simplicity, so far we have restricted our attention to the particular case of PRD functions which are averaged over all the incident and scattered directions. In this paper, we formulate the polarized RT equation in multi-D media that takes into account the Hanle effect with angle-dependent PRD functions. We generalize here to the multi-D case the method for Fourier series expansion of angle-dependent PRD functions originally developed for RT in one-dimensional geometry. We show that the Stokes source vector S = (S{sub I} , S{sub Q} , S{sub U} ){sup T} and the Stokes vector I = (I, Q, U){sup T} can be expanded in terms of infinite sets of components S-tilde{sup (k)}, I-tilde{sup (k)}, respectively, k in [0, +{infinity}). We show that the components S-tilde{sup (k)} become independent of the azimuthal angle ({psi}) of the scattered ray, whereas the components I-tilde{sup (k)} remain dependent on {psi} due to the nature of RT in multi-D geometry. We also establish that S-tilde{sup (k)} and I-tilde{sup (k)} satisfy a simple transfer equation, which can be solved by any iterative method such as an approximate Lambda iteration or a Bi-Conjugate Gradient-type projection method provided we truncate the Fourier series to have a finite number of terms.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2005

Analysis of plasmaspheric plumes: CLUSTER and IMAGE observations and numerical simulations

Plasmaspheric plumes have been routinely observed by CLUSTER and IMAGE. The CLUSTER mission provides high time resolution four-point measurements of the plasmasphere near perigee. Total electron density profiles can be derived from the plasma frequency and/or from the spacecraft potential (note that the electron spectrometer is usually not operating inside the plasmasphere); ion velocity is also measured onboard these satellites (but ion density is not reliable because of instrumental limitations). The EUV imager onboard the IMAGE spacecraft provides global images of the plasmasphere with a spatial resolution of 0.1 RE every 10 minutes; such images acquired near apogee from high above the pole show the geometry of plasmaspheric plumes, their evolution and motion. We present coordinated observations for 3 plume events and compare CLUSTER in-situ data (panel A) with global images of the plasmasphere obtained from IMAGE (panel B), and with numerical simulations for the formation of plumes based on a model that includes the interchange instability mechanism (panel C). In particular, we study the geometry and the orientation of plasmaspheric plumes by using a four-point analysis method, the spatial gradient. We also compare several aspects of their motion as determined by different methods: (i) inner and outer plume boundary velocity calculated from time delays of this boundary observed by the wave experiment WHISPER on the four spacecraft, (ii) ion velocity derived from the ion spectrometer CIS onboard CLUSTER, (iii) drift velocity measured by the electron drift instrument ED1 onboard CLUSTER and (iv) global velocity determined from successive EUV images. These different techniques consistently indicate that plasmaspheric plumes rotate around the Earth, with their foot fully co-rotating, but with their tip rotating slower and moving farther out.

Darouzet, Fabien↗
DOE OSTI2023

Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method

A first implementation of analytic gradients for spinor-based relativistic equation-of-motion coupled-cluster singles and doubles method using an exact two-component Hamiltonian augmented with atomic mean-field spin–orbit integrals is reported. To demonstrate its applicability, we present calculations of equilibrium structures and harmonic vibrational frequencies for the electronic ground and excited states of the radium mono-amide molecule (RaNH 2 ) and the radium mono-methoxide molecule (RaOCH 3 ). Spin–orbit coupling is shown to quench Jahn–Teller effects in the first excited state of RaOCH 3 , resulting in a C 3v equilibrium structure. Furthermore, the calculations also show that the radium atoms in these molecules serve as efficient optical cycling centers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Evaluation of multiple tracer methods to estimate low groundwater flow velocities

Here, four different tracer methods were used to estimate groundwater flow velocity at a multiple-well site in the saturated alluvium south of Yucca Mountain, Nevada: (1) two single-well tracer tests with different rest or “shut-in” periods, (2) a cross-hole tracer test with an extended flow interruption, (3) a comparison of two tracer decay curves in an injection borehole with and without pumping of a downgradient well, and (4) a natural-gradient tracer test. Such tracer methods are potentially very useful for estimating groundwater velocities when hydraulic gradients are flat (and hence uncertain) and also when water level and hydraulic conductivity data are sparse, both of which were the case at this test location. The purpose of the study was to evaluate the first three methods for their ability to provide reasonable estimates of relatively low groundwater flow velocities in such low-hydraulic-gradient environments. The natural-gradient method is generally considered to be the most robust and direct method, so it was used to provide a “ground truth” velocity estimate. However, this method usually requires several wells, so it is often not practical in systems with large depths to groundwater and correspondingly high well installation costs. The fact that a successful natural gradient test was conducted at the test location offered a unique opportunity to compare the flow velocity estimates obtained by the more easily deployed and lower risk methods with the ground-truth natural-gradient method. The groundwater flow velocity estimates from the four methods agreed very well with each other, suggesting that the first three methods all provided reasonably good estimates of groundwater flow velocity at the site. We discuss the advantages and disadvantages of the different methods, as well as some of the uncertainties associated with them.

58 GEOSCIENCES↗
NASA NTRS1974

Method for compression molding of thermosetting plastics utilizing a temperature gradient across the plastic to cure the article

A method is described for compression molding of thermosetting plastics composition. Heat is applied to the compressed load in a mold cavity and adjusted to hold molding temperature at the interface of the cavity surface and the compressed compound to produce a thermal front. This thermal front advances into the evacuated compound at mean right angles to the compression load and toward a thermal fence formed at the opposite surface of the compressed compound.

Heier, W. C.↗
DOE OSTI2026

Physicochemical and Performance Characterization of Six Commercial Organic Solvent Nanofiltration Membranes

This work introduces a novel, gradient-free metamaterial design method based on Gaussian process regression to represent the density field of a unit cell. The dimension of the design space is determined by the covariance matrix dimension in the Gaussian process regression. We propose compressing this matrix using an autoencoder, enabling the decoder to generate the density field and effectively reduce the originally large design space to a lower-dimensional subspace. In this compressed space, we employ an active learning method, Bayesian Adaptive Direct Search (BADS), for efficient exploration of the design space. We demonstrate that for simple 2D designs aimed at maximizing unit cell stiffness, our method yields results comparable to those of standard topology optimization. Furthermore, we extend our approach to various mechanical problems, from linear elasticity to hyperelastic large deformation and elasto-plasticity under finite deformation, to 3D metamaterial design. This illustrates the method’s versatility and effectiveness across a range of applications.

Wu, Haoran↗
DOE OSTI2014

A Monte Carlo synthetic-acceleration method for solving the thermal radiation diffusion equation

We present a novel synthetic-acceleration-based Monte Carlo method for solving the equilibrium thermal radiation diffusion equation in three spatial dimensions. The algorithm performance is compared against traditional solution techniques using a Marshak benchmark problem and a more complex multiple material problem. Our results show that our Monte Carlo method is an effective solver for sparse matrix systems. For solutions converged to the same tolerance, it performs competitively with deterministic methods including preconditioned conjugate gradient and GMRES. We also discuss various aspects of preconditioning the method and its general applicability to broader classes of problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Møller–Plesset perturbation theory

General analytic gradient expressions (with the frozen-core approximation) are presented for density-fitted post-HF methods. An efficient implementation of frozen-core analytic gradients for the second-order Møller–Plesset perturbation theory (MP2) with the density-fitting (DF) approximation (applying to both reference and correlation energies), which is denoted as DF-MP2, is reported. The DF-MP2 method is applied to a set of alkanes, conjugated dienes, and noncovalent interaction complexes to compare the computational cost of single point analytic gradients with MP2 with the resolution of the identity approach (RI-MP2) [F. Weigend and M. Häser, Theor. Chem. Acc. 97, 331 (1997); R. A. Distasio, R. P. Steele, Y. M. Rhee, Y. Shao, and M. Head-Gordon, J. Comput. Chem. 28, 839 (2007)]. In the RI-MP2 method, the DF approach is used only for the correlation energy. Our results demonstrate that the DF-MP2 method substantially accelerate the RI-MP2 method for analytic gradient computations due to the reduced input/output (I/O) time. Because in the DF-MP2 method the DF approach is used for both reference and correlation energies, the storage of 4-index electron repulsion integrals (ERIs) are avoided, 3-index ERI tensors are employed instead. Further, as in case of integrals, our gradient equation is completely avoid construction or storage of the 4-index two-particle density matrix (TPDM), instead we use 2- and 3-index TPDMs. Hence, the I/O bottleneck of a gradient computation is significantly overcome. Therefore, the cost of the generalized-Fock matrix (GFM), TPDM, solution of Z-vector equations, the back transformation of TPDM, and integral derivatives are substantially reduced when the DF approach is used for the entire energy expression. Further application results show that the DF approach introduce negligible errors for closed-shell reaction energies and equilibrium bond lengths.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2009

Advances in Non-contact Measurement of Creep Properties

Our team has developed a novel approach to measuring creep at extremely high temperatures using electrostatic levitation (ESL). This method has been demonstrated on niobium up to 2300 C, while ESL has melted tungsten (3400 C). High-precision machined spheres of the sample are levitated in the NASA MSFC ESL, a national user facility, and heated with a laser. The laser is aligned off-center so that the absorbed photons transfer their momentum to the sample, causing it to rotate at up to 250,000+ RPM. The rapid rotation loads the sample through centripetal acceleration, causing it to deform. The deformation of the sample is captured on high-speed video, which is analyzed by machine-vision software from the University of Massachusetts. The deformations are compared to finite element models to determine the constitutive constants in the creep relation. Furthermore, the noncontact method exploits stress gradients within the sample to determine the stress exponent in a single test. This method was validated in collaboration with the University of Tennessee for niobium at 1985 C, with agreement within the uncertainty of the conventional measurements. A similar method is being employed on Ultra-High-Temperature ZrB2- SiC composites, which may see application in rocket nozzles and sharp leading edges for hypersonic vehicles.

Hyers, Robert W.↗
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 OSTI2020

A Generalized Stress Inversion Approach With Application to Residual Stress Estimation

In this work develop a generalized stress inversion technique (or the generalized inversion method) capable of recovering stresses in linear elastic bodies subjected to arbitrary cuts. Specifically, given a set of displacement measurements found experimentally from digital image correlation (DIC), we formulate a stress estimation inverse problem as a partial differential equation-constrained optimization problem. We use gradient-based optimization methods, and we accordingly derive the necessary gradient and Hessian information in a matrix-free form to allow for parallel, large-scale operations. By using a combination of finite elements, DIC, and a matrix-free optimization framework, the generalized inversion method can be used on any arbitrary geometry, provided that the DIC camera can view a sufficient part of the surface. We present numerical simulations and experiments, and we demonstrate that the generalized inversion method can be applied to estimate residual stress.

42 ENGINEERING↗
DOE OSTI2014

Efficient Molecular Dynamics Simulations of Multiple Radical Center Systems Based on the Fragment Molecular Orbital Method

The fully analytic energy gradient has been developed and implemented for the restricted open-shell Hartree–Fock (ROHF) method based on the fragment molecular orbital (FMO) theory for systems that have multiple open-shell molecules. The accuracy of the analytic ROHF energy gradient is compared with the corresponding numerical gradient, illustrating the accuracy of the analytic gradient. The ROHF analytic gradient is used to perform molecular dynamics simulations of an unusual open-shell system, liquid oxygen, and mixtures of oxygen and nitrogen. These molecular dynamics simulations provide some insight about how triplet oxygen molecules interact with each other. Timings reveal that the method can calculate the energy gradient for a system containing 4000 atoms in only 6 h. Therefore, it is concluded that the FMO-ROHF method will be useful for investigating systems with multiple open shells.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Improving small-scale CMB lensing reconstruction

Over the past decade, the gravitational lensing of the Cosmic Microwave Background (CMB) has become a powerful tool for probing the matter distribution in the Universe. The standard technique used to reconstruct the CMB lensing signal employs the quadratic estimator (QE) method, which has recently been shown to be suboptimal for lensing measurements on very small scales in temperature and polarization data. We implement a simple, more optimal method for the small-scale regime, which involves taking the direct inverse of the background gradient. We derive new techniques to make continuous maps of lensing using this "Gradient-Inversion" (GI) method and validate our method with simulated data, finding good agreement with predictions. For idealized simulations of lensing cross- and autospectra that neglect foregrounds, we demonstrate that our method performs significantly better than previous quadratic estimator methods in temperature; at $L=5000-9000$, it reduces errors on the lensing auto-power spectrum by a factor of $\sim 4$ for both idealized CMB-S4 and Simons Observatory-like experiments and by a factor of $\sim 2.6$ for cross-correlations of CMB-S4-like lensing reconstruction and the true lensing field. Finally, we caution that the level of the neglected small-scale foreground power, while low in polarization, is very high in temperature; though we briefly outline foreground mitigation methods, further work on this topic is required. Nevertheless, our results show the future potential for improved small-scale CMB lensing measurements, which could provide stronger constraints on cosmological parameters and astrophysics at high redshifts.

79 ASTRONOMY AND ASTROPHYSICS↗