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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

Aladyn - Adaptive Neural Network Molecular Dynamics Simulation Code: Computational Materials Mini-Application

This report provides an overview and commands description of the Computational Materials mini-application, Aladyn. Aladyn is a simple molecular dynamics code written in FORTRAN 2008, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of quantum mechanics-based energy calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. The Aladyn code is being released to serve as a training testbed for students and professors in academia to explore possible optimization algorithms for parallel computing on multicore central processing unit (CPU) computers or computers utilizing many core architectures based on graphic processing units (GPUs). The effort is related to the High Performance Computing Incubator (HPCI) project at NASA Langley Research Center.

Yamakov, Vesselin I.↗
NASA NTRS2022

Detailing Cloud Property Feedbacks with a Regime-Based Decomposition

Diagnosing the root causes of cloud feedback in climate models and reasons for inter-model disagreement is a necessary first step in understanding their wide variation in climate sensitivities. Here we bring together two analysis techniques that illuminate complementary aspects of cloud feedback. The first quantifies feedbacks from changes in cloud amount, altitude, and optical depth, while the second separates feedbacks due to cloud property changes within specific cloud regimes from those due to regime occurrence frequency changes. We find that in the global mean, shortwave cloud feedback averaged across ten models comes solely from a positive within-regime cloud amount feedback countered slightly by a negative within-regime optical depth feedback. These within-regime feedbacks are highly uniform: In nearly all regimes, locations, and models, cloud amount decreases and cloud albedo increases with warming. In contrast, global-mean across-regime components vary widely across models but are very small on average. This component, however, is dominant in setting the geographic structure of the shortwave cloud feedback: Thicker, more extensive cloud types increase at the expense of thinner, less extensive cloud types in the extratropics, and vice versa at low latitudes. The prominent negative extratropical optical depth feedback has contributions from both within- and across-regime components, suggesting that thermodynamic processes affecting cloud properties as well as dynamical processes that favor thicker cloud regimes are important. The feedback breakdown presented herein may provide additional targets for observational constraints by isolating cloud property feedbacks within specific regimes without the obfuscating effects of changing dynamics that may differ across timescales.

climate sensitivity↗
NASA NTRS1992

PARTI primitives for unstructured and block structured problems

Described here is a set of primitives (PARTI) developed to efficiently execute unstructured and block structured problems on distributed memory parallel machines. We present experimental data from a 3-D unstructured Euler solver run on the Intel Touchstone Delta to demonstrate the usefulness of our methods.

Sussman, Alan↗
NASA NTRS1992

PARTI primitives for unstructured and block structured problems

Described here is a set of primitives (PARTI) developed to efficiently execute unstructured and block structured problems on distributed memory parallel machines. We present experimental data from a 3-D unstructured Euler solver run on the Intel Touchstone Delta to demonstrate the usefulness of our methods.

Sussman, A.↗
NASA NTRS2010

VLBI2010 Imaging and Structure Corrections

Simulations show that the next generation VLBI system is generally well suited for imaging extragalactic radio sources. In addition to revealing the morphology of the sources, simulated VLBI2010 images may also be used to generate structure correction maps, which characterize the impact of source structure on the VLBI measurements. By comparing structure corrections for a set of simulated images based on Monte-Carlo generated visibilities with theoretical structure corrections derived from the model, we assess the accuracy of VLBI2010 structure corrections. In the most favorable case (32-station network, source at declination +40 deg.), statistics demonstrate that the structure corrections obtained from simulated images are statistically close to the theoretical model ones, which seems very promising for the VLBI2010 system.

Collioud, Arnaud↗
NASA NTRS1991

An implicit method for the nonlinear modelling and simulation of piezoceramic actuators displaying hysteresis

Experiments have shown that piezoceramic materials display a nonlinear relationship between the applied electric field and the actuation strain. This relationship also displays a substantial hysteresis upon reversal of the applied field. In this paper, piezoceramic actuator models are incorporated into the structural equations of motion to arrive at a set of nonlinear actively controlled structural equations of motion. A new implicit algorithm for determining the time history of the actively controlled structure is presented. The algorithm employs the trapezoidal rule for stepping the equations forward in time. The algorithm is compared to an explicit algorithm and is shown to provide greater numerical accuracy. In addition, the numerical stability and convergence characteristics are presented via example. The new algorithm displays convergence and stability properties that are comparable to the standard trapezoidal rule used for dynamic systems without hysteresis.

Leigh, Timothy D.↗
NASA NTRS1987

Covariance and the hierarchy of frame bundles

This is an essay on the general concept of covariance, and its connection with the structure of the nested set of higher frame bundles over a differentiable manifold. Examples of covariant geometric objects include not only linear tensor fields, densities and forms, but affinity fields, sectors and sector forms, higher order frame fields, etc., often having nonlinear transformation rules and Lie derivatives. The intrinsic, or invariant, sets of forms that arise on frame bundles satisfy the graded Cartan-Maurer structure equations of an infinite Lie algebra. Reduction of these gives invariant structure equations for Lie pseudogroups, and for G-structures of various orders. Some new results are introduced for prolongation of structure equations, and for treatment of Riemannian geometry with higher-order moving frames. The use of invariant form equations for nonlinear field physics is implicitly advocated.

Estabrook, Frank B.↗
NASA NTRS1988

Report on an international workshop on Cryptoexplosions and Catastrophes in the Geological Record, with a Special Focus on the Vredefort Structure

Eighty-five geoscientists gathered in the heart of the Vredefort Cryptoexplosion structure to discuss and evaluate the current knowledge about mass extinctions, impact and volcanic cratering and to obtain first-hand information on the Vredefort structure and its origin. Presentations were made within 8 topical sessions: (1) the regional setting of the Vredefort structure; (2) the Vredefort structure itself; (3) deformations and microdeformations; (4) large cryptoexplosion structures; (5) the Ries Crater; (6) tektites; (7) the K-T boundary, and (8) tectonophysics of cratering. The program was rounded up by working group and plenum discussions culminating in a Workshop report emphasizing problem areas, gaps in the data base and recommendations for future research.

Reimold, W. U.↗
NASA NTRS1996

Constraints in Genetic Programming

Genetic programming refers to a class of genetic algorithms utilizing generic representation in the form of program trees. For a particular application, one needs to provide the set of functions, whose compositions determine the space of program structures being evolved, and the set of terminals, which determine the space of specific instances of those programs. The algorithm searches the space for the best program for a given problem, applying evolutionary mechanisms borrowed from nature. Genetic algorithms have shown great capabilities in approximately solving optimization problems which could not be approximated or solved with other methods. Genetic programming extends their capabilities to deal with a broader variety of problems. However, it also extends the size of the search space, which often becomes too large to be effectively searched even by evolutionary methods. Therefore, our objective is to utilize problem constraints, if such can be identified, to restrict this space. In this publication, we propose a generic constraint specification language, powerful enough for a broad class of problem constraints. This language has two elements -- one reduces only the number of program instances, the other reduces both the space of program structures as well as their instances. With this language, we define the minimal set of complete constraints, and a set of operators guaranteeing offspring validity from valid parents. We also show that these operators are not less efficient than the standard genetic programming operators if one preprocesses the constraints - the necessary mechanisms are identified.

Janikow, Cezary Z.↗
DOE OSTI2021

Composable Programming of Hybrid Workflows for Quantum Simulation

We present a composable design scheme for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. Our object-oriented approach is based on constructing an expressive set of common data structures and methods that enable programming of a broad variety of complex hybrid quantum simulation applications. The abstract core of our scheme is distilled from the analysis of the current quantum simulation algorithms. Subsequently, it allows a synthesis of new hybrid algorithms and workflows via the extension, specialization, and dynamic customization of the abstract core classes defined by our design. We implement our design scheme using the hardware-agnostic programming language QCOR into the QuaSiMo library. To validate our implementation, we test and show its utility on commercial quantum processors from IBM, running some prototypical quantum simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Multilevel atomic structural model for interstratified opal materials

The structure of opal has long fascinated scientists. It occurs in a number of structural states, ranging from amorphous to exhibiting features of stacking disorder. Opal-CT, where C and T signify cristobalite- and tridymite-like interstratification, represents an important link in the length scales between amorphous and crystalline states. However, details about local atomic (dis)order and arrangements extending to long-range stacking faults in opal polymorphs remain incompletely understood. Here, a multilevel modeling approach is reported that considers stacking states in correlation with the abundance of C and T segments as a high-level structural parameter (i.e. not each atom). Optimization accounting for inter-tetrahedral bond lengths and angles and the regularity of the silicate tetrahedra is included as lower levels of structural parameters. Together, a set of parameters with both coarse-grained and atomistic features for different levels of structural details is refined. Structural disorder at the ~10–100 Å distance scale is evaluated using experimental pair distribution function and diffraction datasets, comparing peak intensities, widths and asymmetry. Here this work presents a complete multilevel structural description of natural opal-CT and explains many of the unusual features observed in X-ray powder diffraction patterns. This modeling approach can be adopted generally for analyzing layered materials and their assembly into 3D structures.

36 MATERIALS SCIENCE↗
NASA NTRS1972

A parametric study of planform and aeroelastic effects on aerodynamic center, alpha- and q- stability derivatives. Appendix A: A computer program for calculating alpha- and q- stability derivatives and induced drag for thin elastic aeroplanes at subsonic and supersonic speeds

The computer program used to determine the rigid and elastic stability derivatives presented in the summary report is listed in this appendix along with instructions for its use, sample input data and answers. This program represents the airplane at subsonic and supersonic speeds as (a) thin surface(s) (without dihedral) composed of discrete panels of constant pressure according to the method of Woodward for the aerodynamic effects and slender beam(s) for the structural effects. Given a set of input data, the computer program calculates an aerodynamic influence coefficient matrix and a structural influence coefficient matrix.

Roskam, J.↗
NASA NTRS2000

Estimating Forest Vertical Structure from Multialtitude, Fixed-Baseline Radar Interferometric and Polarimetric Data

Parameters describing the vertical structure of forests, for example tree height, height-to-base-of-live-crown, underlying topography, and leaf area density, bear on land-surface, biogeochemical, and climate modeling efforts. Single, fixed-baseline interferometric synthetic aperture radar (INSAR) normalized cross-correlations constitute two observations from which to estimate forest vertical structure parameters: Cross-correlation amplitude and phase. Multialtitude INSAR observations increase the effective number of baselines potentially enabling the estimation of a larger set of vertical-structure parameters. Polarimetry and polarimetric interferometry can further extend the observation set. This paper describes the first acquisition of multialtitude INSAR for the purpose of estimating the parameters describing a vegetated land surface. These data were collected over ponderosa pine in central Oregon near longitude and latitude -121 37 25 and 44 29 56. The JPL interferometric TOPSAR system was flown at the standard 8-km altitude, and also at 4-km and 2-km altitudes, in a race track. A reference line including the above coordinates was maintained at 35 deg for both the north-east heading and the return southwest heading, at all altitudes. In addition to the three altitudes for interferometry, one line was flown with full zero-baseline polarimetry at the 8-km altitude. A preliminary analysis of part of the data collected suggests that they are consistent with one of two physical models describing the vegetation: 1) a single-layer, randomly oriented forest volume with a very strong ground return or 2) a multilayered randomly oriented volume; a homogeneous, single-layer model with no ground return cannot account for the multialtitude correlation amplitudes. Below the inconsistency of the data with a single-layer model is followed by analysis scenarios which include either the ground or a layered structure. The ground returns suggested by this preliminary analysis seem too strong to be plausible, but parameters describing a two-layer compare reasonably well to a field-measured probability distribution of tree heights in the area.

Treuhaft, Robert N.↗
NASA NTRS1990

The structure of random discrete spacetime

The usual picture of spacetime consists of a continuous manifold, together with a metric of Lorentzian signature which imposes a causal structure on the spacetime. A model, first suggested by Bombelli et al., is considered in which spacetime consists of a discrete set of points taken at random from a manifold, with only the causal structure on this set remaining. This structure constitutes a partially ordered set (or poset). Working from the poset alone, it is shown how to construct a metric on the space which closely approximates the metric on the original spacetime manifold, how to define the effective dimension of the spacetime, and how such quantities may depend on the scale of measurement. Possible desirable features of the model are discussed.

Brightwell, Graham↗
NASA NTRS1991

Structure of random discrete spacetime

The usual picture of spacetime consists of a continuous manifold, together with a metric of Lorentzian signature which imposes a causal structure on the spacetime. A model, first suggested by Bombelli et al., is considered in which spacetime consists of a discrete set of points taken at random from a manifold, with only the causal structure on this set remaining. This structure constitutes a partially ordered set (or poset). Working from the poset alone, it is shown how to construct a metric on the space which closely approximates the metric on the original spacetime manifold, how to define the effective dimension of the spacetime, and how such quantities may depend on the scale of measurement. Possible desirable features of the model are discussed.

Brightwell, Graham↗
NASA NTRS2007

Understanding Local Structure Globally in Earth Science Remote Sensing Data Sets

Empirical probability distributions derived from the data are the signatures of physical processes generating the data. Distributions defined on different space-time windows can be compared and differences or changes can be attributed to physical processes. This presentation discusses on ways to reduce remote sensing data in a way that preserves information, focusing on the rate-distortion theory and using the entropy-constrained vector quantization algorithm.

massive data sets↗
DOE OSTI2023

Adaptive basis sets for practical quantum computing

Electronic structure calculations on small systems such as H 2 , H 2 O, LiH, and BeH 2 with chemical accuracy are still a challenge for the current generation of noisy intermediate-scale quantum (NISQ) devices. One of the reasons is that due to the device limitations, only minimal basis sets are commonly applied in quantum chemical calculations, which allows one to keep the number of qubits employed in the calculations at a minimum. However, the use of minimal basis sets leads to very large errors in the computed molecular energies as well as potential energy surface shapes. One way to increase the accuracy of electronic structure calculations is through the development of small basis sets better suited for quantum computing. In this work, we show that the use of adaptive basis sets, in which exponents and contraction coefficients depend on molecular structure, provides an easy way to dramatically improve the accuracy of quantum chemical calculations without the need to increase the basis set size and thus the number of qubits utilized in quantum circuits. As a proof of principle, we optimize an adaptive minimal basis set for quantum computing calculations on an H 2 molecule, in which exponents and contraction coefficients depend on the H—H distance, and apply it to the generation of H 2 potential energy surface on IBM-Q quantum devices. The adaptive minimal basis set reaches the accuracy of the double-zeta basis sets, thus allowing one to perform double-zeta quality calculations on quantum devices without the need to utilize twice as many qubits in simulations. This approach can be extended to other molecular systems and larger basis sets in a straightforward manner.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Electronic descriptors for dislocation deformation behavior and intrinsic ductility in bcc high-entropy alloys

Controlling the balance between strength and damage tolerance in high-entropy alloys (HEAs) is central to their application as structural materials. Materials discovery efforts for HEAs are therefore impeded by an incomplete understanding of the chemical factors governing this balance. Through first-principles calculations, this study explores factors governing intrinsic ductility of a crucial subset of HEAs—those with a body-centered cubic (bcc) crystal structure. Analyses of three sets of bcc HEAs comprising nine different compositions reveal that alloy chemistry profoundly influences screw dislocation core structure, dislocation vibrational properties, and intrinsic ductility parameters derived from unstable stacking fault and surface energies. Key features in the electronic structure are identified that correlate with these properties: the fraction of occupied bonding states and bimodality of the d-orbital density of states. The findings enhance the fundamental understanding of the origins of intrinsic ductility and establish an electronic structure–based framework for computationally accelerated materials discovery and design.

36 MATERIALS SCIENCE↗