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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: From Model Systems to Realistic Applications

One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application to large molecules and extended materials. Quantum embedding offers a promising solution by partitioning complex systems into manageable subsystems. In this Review, we highlight recent advances in multireference density matrix embedding and localized active space self-consistent field approaches for complex molecules and extended materials. We discuss both classical implementations and the emerging potential of these methods on quantum computers. Here, by extending classical embedding concepts to the quantum landscape, these algorithms have the potential to expand the reach of multireference methods in quantum chemistry and materials.

Algorithms↗
NASA NTRS1982

Numerical solution of transonic wing flow fields

A fast, fully implicit, approximate factorization algorithm designed to solve the conservative full-potential equation is used to compute lifting-wing flow fields with embedded transonic flow. The computer program (TWING - transonic wing analysis) uses an elliptic-solver numerical grid-generation routine and is capable of analyzing arbitrary wing geometries with sweep, twist, taper, and section variation. Computed flowfield results for several wing geometries are presented; they demonstrate substantial improvement in convergence speed relative to the FL028 computer code.

Holst, T. L.↗
NASA NTRS1992

Current state and future direction of computer systems at NASA Langley Research Center

Computer systems have advanced at a rate unmatched by any other area of technology. As performance has dramatically increased there has been an equally dramatic reduction in cost. This constant cost performance improvement has precipitated the pervasiveness of computer systems into virtually all areas of technology. This improvement is due primarily to advances in microelectronics. Most people are now convinced that the new generation of supercomputers will be built using a large number (possibly thousands) of high performance microprocessors. Although the spectacular improvements in computer systems have come about because of these hardware advances, there has also been a steady improvement in software techniques. In an effort to understand how these hardware and software advances will effect research at NASA LaRC, the Computer Systems Technical Committee drafted this white paper to examine the current state and possible future directions of computer systems at the Center. This paper discusses selected important areas of computer systems including real-time systems, embedded systems, high performance computing, distributed computing networks, data acquisition systems, artificial intelligence, and visualization.

Rogers, James L.↗
NASA NTRS1993

Probabilistic assessment of composite structures

A general purpose methodology for integrated probabilistic assessment of composite structures is demonstrated using aircraft fuselage type structures with rectangular cutouts. The computational simulation took into account buckling loads, vibration frequencies, global displacements, and local stresses. The procedure was embedded into the computer code IPACS (Integrated Probabilistic Assessment of Composite Structures) that calculates the simulated scatter, the sensitivity of the composite structural behavior to all the primitive variables that affect the structural behavior. The probabilistic assessment for the composite structure with rectangular cutouts indicates that the uncertainty in the longitudinal ply stress is mainly due to uncertainty in the laminate thickness.

Shiao, Michael C.↗
DOE OSTI2024

Molecular Vision - Multimodal, multitask retrieval of molecular structure from measured signatures for reference-free compound identification

We are currently at risk of generating false conclusions based on limited methods to identify small molecules in biological systems and in chemical forensics. By definition, the chemical structures of novel small molecules have not been determined, let alone measured or synthesized. Currently, unambiguous structure determination of small molecules is constrained by the time and effort needed to isolate compounds and perform de novo structure elucidation using laboratory-based methods, significantly extending the time to inform mitigation strategies. To address this gap, we have developed a deep learning approach to directly map molecular structure to experimental signatures. We aim to unify measurement technologies employed in untargeted small molecule identification studies—such as infrared (IR) spectrometry, tandem mass spectrometry (MS/MS), ion mobility spectrometry-derived collision cross section (CCS)—through use of a multimodal, multitask deep learning architecture. Where existing methods require direct generation of information-rich spectra and/or properties, an inherently difficult task, we will simplify molecular signature-based identification by posing the problem as a recognition or retrieval task. The model is thus presented with relevant endpoints – structure and one or more molecular signatures – and need only determine whether they are semantically related. Thus, our approach offers the following advantages over existing techniques: (i) circumvents difficulties associated with direct generation of molecular signatures from structure and structure from signatures; (ii) incorporates multiple molecular signatures simultaneously, as available, to support identification; and (iii) enables rapid computation of structural embeddings toward broad coverage of known chemical space. Taken together, the approach removes the need to explicitly obtain or compute reference spectra, representing a powerful method for compound identification that requires only experimentally observed signatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

HAPPA: A Modular Platform for HPC Application Resilience Analysis with LLMs Embedded

High-performance computing (HPC) systems are increasingly vulnerable to soft errors, which pose significant challenges in maintaining computational accuracy and reliability. Predicting the resilience of HPC applications to these errors is crucial for robust code protection and detailed resilience analysis. In this study, we present HAppA, a modular platform designed for HPC Application Resilience Analysis. Embedding Large Language Models (LLMs), HAppA addresses understanding the context information of long code sequences typical in HPC applications. HAppA implements a novel code representation module that chunks the code into fixed-size segments and aggregates the embeddings of these segments. Three aggregation methods have been explored: MeanPooling, MaxPooling, and LSTM-based techniques. We built a DAtaset for REsilience analysis using Fault Injection (FI), named DARE. Using our DARE dataset, HAppA is trained for regression prediction tasks. Our evaluation results demonstrate the predictive accuracy of HAppA compared to other models, particularly noting that the LSTM-based aggregation method -- HAppA-LSTM -- achieves a mean squared error (MSE) of 0.078 for SDC prediction, surpassing the existing state-of-the-art PARIS model, which recorded an MSE of 0.1172. Additionally, HAppA with the KeyBERT model extracts a list of keywords representing the source code. A comprehensive importance analysis of these keywords further elucidates the code patterns contributing to the error rate. These findings highlight the effectiveness of HAppA in analyzing the resilience of HPC applications and establish a new benchmark for predictive accuracy in resilience.

Jiang, Hailong [Kent State University]↗
NASA NTRS2011

Experimental Investigation of 60 GHz Transmission Characteristics Between Computers on a Conference Table for WPAN Applications

In this paper, the first measurements of the received radiated power between antennas located on a conference table to simulate the environment of antennas embedded in laptop computers for 60 GHz Wireless Personal Area Network (WPAN) applications is presented. A high gain horn antenna and a medium gain microstrip patch antenna for two linear polarizations are compared. It is shown that for a typical conference table arrangement with five computers, books, pens, and coffee cups, the antennas should be placed a minimum of 5 cm above the table, but that a height of greater than 20 cm may be required to maximize the received power in all cases.

Ponchak, George E.↗
NASA NTRS1983

TAS: A Transonic Aircraft/Store flow field prediction code

A numerical procedure has been developed that has the capability to predict the transonic flow field around an aircraft with an arbitrarily located, separated store. The TAS code, the product of a joint General Dynamics/NASA ARC/AFWAL research and development program, will serve as the basis for a comprehensive predictive method for aircraft with arbitrary store loadings. This report described the numerical procedures employed to simulate the flow field around a configuration of this type. The validity of TAS code predictions is established by comparison with existing experimental data. In addition, future areas of development of the code are outlined. A brief description of code utilization is also given in the Appendix. The aircraft/store configuration is simulated using a mesh embedding approach. The computational domain is discretized by three meshes: (1) a planform-oriented wing/body fine mesh, (2) a cylindrical store mesh, and (3) a global Cartesian crude mesh. This embedded mesh scheme enables simulation of stores with fins of arbitrary angular orientation.

Thompson, D. S.↗
NASA NTRS1989

Low level remote sensing: Orographic winds

The orographic flow data set was obtained from a flight program to measure the influence of orographic features on turbulence momentum, heat, and moisture fluxes. The NASA B-57 aircraft instrumented with probes for measuring the three fluctuating wind speed components, temperature, and humidity was the primary measuring vehicle. Ancillary measurements were made with several ground-based sensors. These include the NOAA radar wind profilers, the Boulder wind network, the PROFS mesoscale surface network, the Boulder Atmospheric Observatory 300 m tower, special rawinsonde observations, and the NOAA/WPL Doppler lidar. The major objective of the flight program was to provide planetary boundary layer parameter information for new and current general circulation computer models. A numerical code, WINDER, based on a discrete element technique was run to numerically model the water tunnel simulated flow. Comparison of the analytical model with the experimental results is very good. Physical fluid dynamic principles embedded in the computational model and visual and hot wire anemometer measurements from the simulation are being rationalized to develop a physical understanding of the vortex flow. The results will be interpreted as they pertain to full scale atmospheric flows.

Frost, Walter↗
NASA NTRS1993

Low cost spacecraft computers: Oxymoron or future trend?

Over the last few decades, application of current terrestrial computer technology in embedded spacecraft control systems has been expensive and wrought with many technical challenges. These challenges have centered on overcoming the extreme environmental constraints (protons, neutrons, gamma radiation, cosmic rays, temperature, vibration, etc.) that often preclude direct use of commercial off-the-shelf computer technology. Reliability, fault tolerance and power have also greatly constrained the selection of spacecraft control system computers. More recently, new constraints are being felt, cost and mass in particular, that have again narrowed the degrees of freedom spacecraft designers once enjoyed. This paper discusses these challenges, how they were previously overcome, how future trends in commercial computer technology will simplify (or hinder) selection of computer technology for spacecraft control applications, and what spacecraft electronic system designers can do now to circumvent them.

Manning, Robert M.↗
DOE OSTI2021

A constitutive model incorporating grain refinement strengthening on metallic alloys

Surface nano-crystallization techniques have been recently developed as one of the most efficient ways to optimize materials’ structure, and therefore develop the local and global mechanical behavior as to increase strength without compromising ductility. Here, in this work, we present a constitutive model incorporating grain refinement hardening to simulate the nano-crystallization technique, specifically, surface mechanical attrition treatment. The computation is implemented using user-defined VUMAT subroutines. As an example of its application, a geometry model with full coverage of random impacts are employed. The results show that the model has rather precise predictability of grain size evolution during plastic deformation. The readily embedded with a computational code of material dynamics enables this novel model to be a promising tool to study the dynamic evolution of microstructures under plastic deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantum embedding for material chemistry based on domain separation and open subsystems

Our perspective considers two theories we recently proposed to perform quantum embedding calculations for chemical systems: domain-separated density functional theory (DSDFT) and locally coupled open subsystems (LCOS). The development includes both the fundamentals of each theory as well as potential applications, some technical aspects, and related challenges. DS-DFT is suited to study intramolecular effects, where one can apply a high level of theory (based on DFT or wave function theory) to a region of interest inside a molecule or solid, and lower level theory elsewhere, with smooth switching between the regions. LCOS, in contrast, is a fragment-based embedding which offers computational advantages to study intermolecular behavior such as electron hopping, spin-environment interaction, and charge transfer excitations. Yet, both theories can exchange roles when appropriate. In addition, these theories allow for control of computational scaling of their algorithms. We investigate paths to determine the charge-transfer operator used in LCOS, and suggest an auxiliary energy minimization that can provide a practical estimate to this operator. We also briefly discuss how to implement density fitting techniques in domain separation, and how domain separation can be used for pure wavefunction-based embedding.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1987

A computational code for two-dimensional unsteady magnetohydrodynamics by the method of characteristics

A computational code for solving two-dimensional, time-dependent MHD equations by the method of characteristics is presented. Its capabilities are demonstrated by solving two very different problems for which analytical solutions exist: linearized, standing MHD wave motions in a magnetized cylindrical plasma, and nonlinear self-similar expansion of a magnetized plasma ball. The nonlinear development of standing MHD wave solutions in a cylindrical plasma is also studied. The method can be naturally embedded in the computational architecture of massively parallel processors.

Lou, Y. Q.↗
NASA NTRS1993

Probabilistic assessment of composite structures

A general computational simulation methodology for an integrated probabilistic assessment of composite structures is discussed and demonstrated using aircraft fuselage (stiffened composite cylindrical shell) structures with rectangular cutouts. The computational simulation was performed for the probabilistic assessment of the structural behavior including buckling loads, vibration frequencies, global displacements, and local stresses. The scatter in the structural response is simulated based on the inherent uncertainties in the primitive (independent random) variables at the fiber matrix constituent, ply, laminate, and structural scales that describe the composite structures. The effect of uncertainties due to fabrication process variables such as fiber volume ratio, void volume ratio, ply orientation, and ply thickness is also included. The methodology has been embedded in the computer code IPACS (Integrated Probabilistic Assessment of Composite Structures). In addition to the simulated scatter, the IPACS code also calculates the sensitivity of the composite structural behavior to all the primitive variables that influence the structural behavior. This information is useful for assessing reliability and providing guidance for improvement. The results from the probabilistic assessment for the composite structure with rectangular cutouts indicate that the uncertainty in the longitudinal ply stress is mainly caused by the uncertainty in the laminate thickness, and the large overlap of the scatter in the first four buckling loads implies that the buckling mode shape for a specific buckling load can be either of the four modes.

Shiao, Michael E.↗
NASA NTRS1986

Composite sandwich thermostructural behavior - Computational simulation

Computational methods have been developed for simulating the thermomechanical behavior of composite sandwiches, in which the analyses with several levels of progressive sophistication were used in conjunction with composite hygrothermomechanical theory. The sophistication levels include: (1) three-dimensional detailed finite element modeling of the honeycomb, the adhesive, and the composite faces; (2) three-dimensional finite element modeling assuming a homogeneous core; (3) laminate theory simulation; and (4) simple equations for predicting the equivalent properties of the honeycomb core. These levels have been packaged into a procedure embedded in a computer code streamlined for the simulation of the composite sandwich hygrothermal and structural behavior. It is shown that in order to properly simulate the thermomechanical response of the composite sandwich, all the honeycomb thermal and mechanical properties must be used.

Chamis, C. C.↗
DOE OSTI2021

A coupled discontinuous Galerkin-Finite Volume framework for solving gas dynamics over embedded geometries

Herein, we present a computational framework for solving the equations of inviscid gas dynamics using structured grids with embedded geometries. The novelty of the proposed approach is the use of high-order discontinuous Galerkin (dG) schemes and a shock-capturing Finite Volume (FV) scheme coupled via an hp adaptive mesh refinement (hp-AMR) strategy that offers high-order accurate resolution of the embedded geometries. The hp-AMR strategy is based on a multi-level block-structured domain partition in which each level is represented by block-structured Cartesian grids and the embedded geometry is represented implicitly by a level set function. The intersection of the embedded geometry with the grids produces the implicitly-defined mesh that consists of a collection of regular rectangular cells plus a relatively small number of irregular curved elements in the vicinity of the embedded boundaries. High-order quadrature rules for implicitly-defined domains enable high-order accuracy resolution of the curved elements with a cell-merging strategy to address the small-cell problem. The hp-AMR algorithm treats the system with a second-order finite volume scheme at the finest level to dynamically track the evolution of solution discontinuities while using dG schemes at coarser levels to provide high-order accuracy in smooth regions of the flow. On the dG levels, the methodology supports different orders of basis functions on different levels. The space-discretized governing equations are then advanced explicitly in time using high-order Runge-Kutta algorithms. Numerical tests are presented for two-dimensional and three-dimensional problems involving an ideal gas. The results are compared with both analytical solutions and experimental observations and demonstrate that the framework provides high-order accuracy for smooth flows and accurately captures solution discontinuities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Comparative study of adaptive variational quantum eigensolvers for multi-orbital impurity models

Hybrid quantum-classical embedding methods for correlated materials simulations provide a path towards potential quantum advantage. However, the required quantum resources arising from the multi-band nature of d and f electron materials remain largely unexplored. Here we compare the performance of different variational quantum eigensolvers in ground state preparation for interacting multi-orbital embedding impurity models, which is the computationally most demanding step in quantum embedding theories. Focusing on adaptive algorithms and models with 8 spin-orbitals, we show that state preparation with fidelities better than 99.9% can be achieved using about 2 14 shots per measurement circuit. When including gate noise, we observe that parameter optimizations can still be performed if the two-qubit gate error lies below 10 -3 , which is slightly smaller than current hardware levels. Finally, we measure the ground state energy on IBM and Quantinuum hardware using a converged adaptive ansatz and obtain a relative error of 0.7%.

42 ENGINEERING↗