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DOE OSTI2020

π covalency in the halogen bond

Halogen bonds are a highly directional class of intermolecular interactions widely employed in chemistry and chemical biology. This linear interaction is commonly viewed to be analogous to the hydrogen bond because hydrogen bonding models also intuitively describe the σ-symmetric component of halogen bonding. The possibility of π-covalency in a halogen bond is not contemplated in any known models. Here we present evidence of π-covalency being operative in halogen bonds formed between chloride and halogenated triphenylamine-based radical cations. We reach this conclusion through computational analysis of chlorine K-edge X-ray absorption spectra recorded on these halogen bonded pairs. In light of this result, we contend that halogen bonding is better described by analogy to metal coordination bonds rather than hydrogen bonds. Our revised description of the halogen bond suggests that these interactions could be employed to influence the electronic properties of conjugated molecules in unique ways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Double core hole valence-to-core x-ray emission spectroscopy: A theoretical exploration using time-dependent density functional theory

With the help of newly developed X-ray free-electron laser (XFEL) sources, creating double core holes (DCHs) simultaneously at the same or different atomic sites in a molecule has now become possible. DCH X-ray emission is a new form of X-ray nonlinear spectroscopy that can be studied with a XFEL. Here in this paper, we computationally explore the metal K-edge valence-to-core (VtC) X-ray emission spectroscopy (XES) of metal/metal and metal/ligand DCH states in a series of transition metal complexes with time-dependent density functional theory. The simulated DCH VtC-XES signals are compared with conventional single core hole (SCH) XES signals. The energy shifts and intensity changes of the DCH emission lines with respect to the corresponding SCH-XES features are fingerprints of the coupling between the second core hole and the occupied orbitals around the DCHs that contain important chemical bonding information of the complex. The difference between delocalized/localized core hole models on DCH VtC-XES is also briefly discussed. We theoretically demonstrate that DCH XES provides subtle information on the local electronic structure around metal centers in transition metal complexes beyond conventional linear XES. In conclusion, our predicted changes from calculations between SCH-XES and DCH-XES features should be detectable with modern XFEL sources.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Performance Analysis of Deep Learning Workloads on Leading-edge Systems

This work examines the performance of leading-edge systems designed for machine learning computing, including the NVIDIA DGX-2, Amazon Web Services (AWS) P3, IBM Power System Accelerated Compute Server AC922, and a consumer-grade Exxact TensorEX TS4 GPU server. Representative deep learning workloads from the fields of computer vision and natural language processing are the focus of the analysis. Performance analysis is performed along with a number of important dimensions. Performance of the communication interconnects and large and high-throughput deep learning models are considered. Different potential use models for the systems as standalone and in the cloud also are examined. The effect of various optimization of the deep learning models and system configurations is included in the analysis.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Towards Cross-Facility Workflows Orchestration through Distributed Automation

Modern science relies on end-to-end workflows that incorporate experimental instruments and utilize edge, cloud, or high-performance computing and storage resources. These components are geographically dispersed across various user facilities and interconnected through high-speed networks. In this paper, we present Zambeze, an automated distributed framework designed to facilitate this new class of cross-facility workflows. Utilizing swarm intelligence principles, Zambeze orchestrates science campaigns by managing distributed autonomous agents. These agents can offer a suite of services, including computing, storage, and data management. We demonstrate the feasibility of Zambeze through a real-world application involving electron microscopy, enhanced with Artificial Intelligence capabilities.

Skluzacek, Tyler↗

NASA NTRS1975

Theoretical effect of modifications to the upper surface of two NACA airfoils using smooth polynomial additional thickness distributions which emphasize leading edge profile and which vary quadratically at the trailing edge

An investigation was conducted on a CDC 7600 digital computer to determine the effects of additional thickness distributions to the upper surface of the NACA 64-206 and 64 sub 1 - 212 airfoils. The additional thickness distribution had the form of a continuous mathematical function which disappears at both the leading edge and the trailing edge. The function behaves as a polynomial of order epsilon sub 1 at the leading edge, and a polynomial of order epsilon sub 2 at the trailing edge. Epsilon sub 2 is a constant and epsilon sub 1 is varied over a range of practical interest. The magnitude of the additional thickness, y, is a second input parameter, and the effect of varying epsilon sub 1 and y on the aerodynamic performance of the airfoil was investigated. Results were obtained at a Mach number of 0.2 with an angle-of-attack of 6 degrees on the basic airfoils, and all calculations employ the full potential flow equations for two dimensional flow. The relaxation method of Jameson was employed for solution of the potential flow equations.

Merz, A. W.↗

NASA NTRS1975

Quantification of geologic lineaments by manual and machine processing techniques

A study was conducted to investigate the effect of operator variability and subjectivity in lineament mapping and to examine methods to minimize or eliminate these problems by use of several machine preprocessing methods. LANDSAT scenes from the Anadarko Basin of Oklahoma and the Colorado Plateau were analyzed as test cases. Four geologists mapped lineaments on an Anadarko Basin scene, using transparencies of MSS bands 4-7, and their results are compared statistically. The total number of fractures mapped by the operators and their average lengths varied considerably, although comparison of lineament directions revealed some consensus. A summary map (785 linears) produced by overlaying the maps generated by the four operators showed that only 0.4% were recognized by all four operators, 4.7% by three, 17.8% by two and 77% by one operator. Two methods of machine aided mapping were tested, both simulating directional filters. One consists of computer (digital) processing of CCTs using edge enhancement algorithms, the other employs a television (analog) scanning of an image transparency which superimposes the original image and one offset in the direction of the scan line.

Podwysocki, M. H.↗

NASA NTRS1980

Asymmetric trailing-edge flows at high Reynolds number

Results from an experimental investigation of asymmetric trailing-edge flows at high Reynolds numbers and subsonic Mach numbers are presented. Measurements include skin friction; surface and flow-field pressures; and mean-velocity, turbulent shear-stress, and turbulent kinetic-energy profiles in the trailing-edge region. Comparisons are made with computed solutions using Reynolds averaged Navier-Stokes and boundary-layer equations; two different turbulence models are used. Two attached flow are considered, one having a moderate adverse pressure gradient and the other a more severe gradient. From the comparisons, an evaluation is made of the predictions for these two pressure-gradient cases. Although the comparisons demonstrate reasonable agreement for the moderate pressure-gradient case, some differences are noted for the severe pressure-gradient case.

Cleary, J. W.↗

NASA NTRS1981

Failure detection and isolation analysis of a redundant strapdown inertial measurement unit

The objective of this study was to define and develop techniques for failure detection and isolation (FDI) algorithms for a dual fail/operational redundant strapdown inertial navigation system are defined and developed. The FDI techniques chosen include provisions for hard and soft failure detection in the context of flight control and navigation. Analyses were done to determine error detection and switching levels for the inertial navigation system, which is intended for a conventional takeoff or landing (CTOL) operating environment. In addition, investigations of false alarms and missed alarms were included for the FDI techniques developed, along with the analyses of filters to be used in conjunction with FDI processing. Two specific FDI algorithms were compared: the generalized likelihood test and the edge vector test. A deterministic digital computer simulation was used to compare and evaluate the algorithms and FDI systems.

Motyka, P.↗

NASA NTRS1991

Structural dynamics division research and technology accomplishments for fiscal year 1990 and plans for fiscal year 1991

The research accomplishments of the Structural Dynamics Division for F.Y. 1991 are presented. The work is discussed in terms of highlights of accomplishments during the past year and plans for the current year as they relate to 5-year plans and the objectives of each technical area. Included is research on unsteady aerodynamics, helicopter rotors, computational fluid dynamics, oscillations of leading edge flaps of a delta wing, and aircraft wing loads.

Wynne, Eleanor C.↗

NASA NTRS1990

Development of high-lift wing modifications for an advanced capability EA-6B aircraft

NASA-Langley has been in a development program aimed at improvements of the EA-6B electronic countermeasures aircraft's maneuvering capabilities; one objective of this effort is the investigation of relatively simple wing design modifications which could yield improved low speed high lift performance with minimum degradation of higher-speed performance. Various two- and three-dimensional low speed and transonic CFD techniques have accordingly been used during the design effort, which involved leading-edge slat and trailing-edge flap contour evaluations by both computation and wind tunnel experiment. Significant low-speed maximum-lift enhancements were obtained without cruise-speed deterioration.

Waggoner, Edgar G.↗

NASA NTRS1991

Energy functions for regularization algorithms

Regularization techniques are widely used for inverse problem solving in computer vision such as surface reconstruction, edge detection, or optical flow estimation. Energy functions used for regularization algorithms measure how smooth a curve or surface is, and to render acceptable solutions these energies must verify certain properties such as invariance with Euclidean transformations or invariance with parameterization. The notion of smoothness energy is extended here to the notion of a differential stabilizer, and it is shown that to void the systematic underestimation of undercurvature for planar curve fitting, it is necessary that circles be the curves of maximum smoothness. A set of stabilizers is proposed that meet this condition as well as invariance with rotation and parameterization.

Delingette, H.↗

NASA NTRS1993

Supersonic vortex breakdown over a delta wing in transonic flow

The effects of freestream Mach number and angle of attack on the leading-edge vortex breakdown due to the terminating shock on a 65-degree, sharp-edged, cropped delta wing are investigated computationally, using the time-accurate solution of the laminar unsteady compressible full Navier-Stokes equations with the implicit upwind flux-difference splitting, finite-volume scheme. A fine O-H grid consisting of 125 x 85 x 84 points in the wrap-around, normal, and axial directions, respectively, is used for all the flow cases. Keeping the Reynolds number fixed at 3.23 x 10 exp 6, the Mach number is varied from 0.85 to 0.9 and the angle of attack is varied from 20 to 24 deg. The results show that, at 20-deg angle of attack, the increase of the Mach number from 0.85 to 0.9 results in moving the location of the terminating shock downstream. The results also show that, at 0.85 Mach number, the increase of the angle of attack from 20 to 24 deg results in moving the location of the terminating shock upstream. The results are in good agreement with the experimental data.

Kandil, Hamdy A.↗

NASA NTRS2007

Optimizations of a Hardware Decoder for Deep-Space Optical Communications

The National Aeronautics and Space Administration has developed a capacity approaching modulation and coding scheme that comprises a serial concatenation of an inner accumulate pulse-position modulation (PPM) and an outer convolutional code [or serially concatenated PPM (SCPPM)] for deep-space optical communications. Decoding of this code uses the turbo principle. However, due to the nonbinary property of SCPPM, a straightforward application of classical turbo decoding is very inefficient. Here, we present various optimizations applicable in hardware implementation of the SCPPM decoder. More specifically, we feature a Super Gamma computation to efficiently handle parallel trellis edges, a pipeline-friendly 'maxstar top-2' circuit that reduces the max-only approximation penalty, a low-latency cyclic redundancy check circuit for window-based decoders, and a high-speed algorithmic polynomial interleaver that leads to memory savings. Using the featured optimizations, we implement a 6.72 megabits-per-second (Mbps) SCPPM decoder on a single field-programmable gate array (FPGA). Compared to the current data rate of 256 kilobits per second from Mars, the SCPPM coded scheme represents a throughput increase of more than twenty-six fold. Extension to a 50-Mbps decoder on a board with multiple FPGAs follows naturally. We show through hardware simulations that the SCPPM coded system can operate within 1 dB of the Shannon capacity at nominal operating conditions.

quadratic polynomial interleaver↗

DOE OSTI2023

Towards Lightweight Data Integration Using Multi-Workflow Provenance and Data Observability

Modern large-scale scientific discovery requires multidisciplinary collaboration across diverse computing facilities, including High Performance Computing (HPC) machines and the Edge-to-Cloud continuum. Integrated data analysis plays a crucial role in scientific discovery, especially in the current AI era, by enabling Responsible AI development, FAIR, Reproducibility, and User Steering. However, the heterogeneous nature of science poses challenges such as dealing with multiple supporting tools, cross-facility environments, and efficient HPC execution. Building on data observability, adapter system design, and provenance, we propose MIDA: an approach for lightweight runtime Multi-workflow Integrated Data Analysis. MIDA defines data observability strategies and adaptability methods for various parallel systems and machine learning tools. With observability, it intercepts the dataflows in the background without requiring instrumentation while integrating domain, provenance, and telemetry data at runtime into a unified database ready for user steering queries. We conduct experiments showing end-to-end multi-workflow analysis integrating data from Dask and MLFlow in a real distributed deep learning use case for materials science that runs on multiple environments with up to 276 GPUs in parallel. We show near-zero overhead running up to 100,000 tasks on 1,680 CPU cores on the Summit supercomputer.

Santos Souza, Renan↗

DOE OSTI2025

Basic Physical Processes Involving Dust in Fusion Plasmas

This report presents the main outcomes of our research focused on understanding the behavior and effects of dust particles in fusion plasmas, particularly in the edge regions of tokamaks and stellarators. We conducted computer modeling studies of burst injections of carbon and tungsten dust particles in DIII-D like divertor plasmas. The studies investigated effects of transient influx of the low- and high-Z material plasma contaminants in form of dust on the edge plasma dynamics in a modern mid-size tokamak. We also performed theoretical and computational studies of the forces acting on non-spherical dust grains in magnetized and nonmagnetized plasmas. In addition, we cooperated with General Atomics slag management group on development of DIII-D dust injection experiments to measure trajectories of dust grains in the divertor plasma and compare them with DUSTT code predictions for validation of the dust modeling capabilities. We collaborated with JET experimentalists on evaluation of radiative losses induced by injection of mixed neon-deuterium ice pellets for disruption and run-away electron generation mitigation during thermal and current quench phases. We also cooperated with experimentalists at LHD fusion device (Japan) on modeling support of experiments on injection of boron granules in fusion plasma discharges to assess their dynamics and effectiveness for in situ dynamic wall conditioning.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

From Reproducible Edge–Cloud Experimentation to Real-World Practice: The E2Clab Experience

Reproducibility is already difficult in distributed systems; on the computing continuum, it becomes substantially harder. Applications that span sensing devices, edge and fog resources, and cloud platforms must be evaluated across heterogeneous hardware, variable network conditions, cross-layer orchestration decisions, and long-running workflow lifecycles. We use E2Clab as a case study to examine these challenges and their implications for experimental methodology. We explain why reproducible experimentation is harder on the continuum, then revisit E2Clab as an initial response based on explicit modeling of infrastructure, workflow lifecycle, and artifacts. Lastly, we discuss how its evolution toward more realistic application settings can be understood through the lens of Translational Computer Science. We argue that reproducible continuum experimentation requires methods that are rigorous enough for research while remaining adaptable to real-world practice.

42 ENGINEERING↗

NASA NTRS1987

Vectorizable implicit algorithms for the flux-difference split, three-dimensional Navier-Stokes equations

The computational efficiency of four vectorizable implicit algorithms is assessed when applied to calculate steady-state solutions to the three-dimensional, incompressible Navier-Stokes equations in general coordinates. Two of these algorithms are characterized as hybrid schemes; that is, they combine some approximate factorization in two coordinate directions with relaxation in the remaining spatial direction. The other two algorithms utilize an approximate factorization approach which yields two-factor algorithms for three-dimensional systems. All four algorithms are implemented in identical high-resolution upwind schemes for the flux-difference split Navier-Stokes equations. These highly nonlinear schemes are obtained by extending an implicit Total Variation Diminishing (TVD) scheme recently developed for linear one-dimensional systems of hyperbolic conservation laws to the three-dimensional Navier-Stokes equations. The computation of vortical flow over a sharp-edged, thin delta wing has been chosen as a common numerical test case. The convergence of the algorithms is discussed and the accuracy of the computed flow-field results is assessed. The validity of the present results are demonstrated by a comparison with experimental data.

Hartwich, P. M.↗

NASA NTRS1984

Analysis of subpixel registration

The area of subpixel accuracy in image registration and edge detection was studied. Two main directions of research were pursued, edge detection and matching based on the digital geometry of edges, and random field models for probablistic analysis of registration error. In the edge detection approach, error bounds and error probabilities were computed using theoretical models. Algorithms were developed and tests on simulated imagery. The methods appear promising for high accuracy edge position estimation and registration, though further refinement of the procedures is required. Using random field models, a statistical measure of the quality of the cross correlation peak as an estimate of the offset between a sensed and a reference image was developed. Simulations were performed to determine the validity of this estimte with real imagery and to study the results of interpolating digital correlation functions to estimate the translation offset to subpixel accuracy.

Berenstein, C. A.↗