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DOE OSTI2025

FY 2025 Multidimensional Data Correlation Platform: Unified Software Architecture for Advanced Materials and Manufacturing Technologies Data Management and Processing

The Advanced Materials and Manufacturing Technologies (AMMT) program continues to advance a data-driven approach to demonstrate the utility of additive manufacturing for fabricating components for nuclear applications. A key scientific goal is to leverage data to better understand manufacturing outcomes and thereby improve the performance, reliability, and lifespan of nuclear components. Ultimately, this effort supports the development of standards for certification and qualification of additively manufactured components, enabling broader industry adoption. In support of this objective, the AMMT program is building and deploying a data management platform to record, index, analyze, and make available the manufacturing data generated across the AMMT program. In FY 2023, the team conceptualized the architecture of the platform and, in FY 2024, deployed the first functional version at the Oak Ridge National Laboratory (ORNL) Manufacturing Demonstration Facility (MDF). In FY 2025, the platform was officially opened to all AMMT members. To enable this expansion, core modifications and enhancements were developed, including improvements to the user interface and workflows for data entry and retrieval. Most notably, robust security and access control mechanisms were implemented to protect data and manage information sharing. This effort featured a logging system, protected views, and controlled access mechanisms. This report documents these enhancements and the transition of the platform into program-wide use.

36 MATERIALS SCIENCE↗

NASA NTRS1993

The Spectral Image Processing System (SIPS) - Interactive visualization and analysis of imaging spectrometer data

The Center for the Study of Earth from Space (CSES) at the University of Colorado, Boulder, has developed a prototype interactive software system called the Spectral Image Processing System (SIPS) using IDL (the Interactive Data Language) on UNIX-based workstations. SIPS is designed to take advantage of the combination of high spectral resolution and spatial data presentation unique to imaging spectrometers. It streamlines analysis of these data by allowing scientists to rapidly interact with entire datasets. SIPS provides visualization tools for rapid exploratory analysis and numerical tools for quantitative modeling. The user interface is X-Windows-based, user friendly, and provides 'point and click' operation. SIPS is being used for multidisciplinary research concentrating on use of physically based analysis methods to enhance scientific results from imaging spectrometer data. The objective of this continuing effort is to develop operational techniques for quantitative analysis of imaging spectrometer data and to make them available to the scientific community prior to the launch of imaging spectrometer satellite systems such as the Earth Observing System (EOS) High Resolution Imaging Spectrometer (HIRIS).

Kruse, F. A.↗

NASA NTRS1987

Maintaining an expert system for the Hubble Space Telescope ground support

The transformation portion of the Hubble Space Telescope (HST) Proposal Entry Processor System converts astronomer-oriented description of a scientific observing program into a detailed description of the parameters needed for planning and scheduling. The transformation system is one of a very few rulebased expert systems that has ever entered an operational phase. The day to day operations of the system and its rulebase are no longer the responsibility of the original developer. As a result, software engineering properties of the rulebased approach become more important. Maintenance issues associated with the coupling of rules within a rulebased system are discussed and a method is offered for partitioning a rulebase so that the amount of knowledge needed to modify the rulebase is minimized. This method is also used to develop a measure of the coupling strength of the rulebase.

Lindenmayer, Kelly↗

NASA NTRS1985

Preliminary plan for a Shuttle Coherent Atmospheric Lidar Experiment (SCALE)

A study has been completed to define a Shuttle experiment that solves the most crucial scientific and engineering problems involved in building a satellite Doppler wind profiler for making global wind measurements. The study includes: (1) a laser study to determine the feasibility of using the existing NOAA Windvan laser in the Space Shuttle spacecraft; (2) a preliminary optics and telescope design; (3) an accommodations study including power, weight, thermal, and control system requirements; and (4) a flight trajectory and operations plan designed to accomplish the required scientific and engineering goals. The experiment will provide much-needed data on the global distribution of atmospheric aerosols and demonstrate the technique of making wind measurements from space, including scanning the laser beam and interpreting the data. Engineering accomplishments will include space qualification of the laser, development of signal processing and lag angle compensation hardware and software, and telescope and optics design. All of the results of this limited Spacelab experiment will be directly applicable to a complete satellite wind profiler for the Earth Observation System/Space Station or other free-flying satellite.

Fitzjarrald, D.↗

NASA NTRS2005

Infrared Extinction and the Initial Conditions for Star and Planet Formation

This grant funded a research program to use infrared extinction measurements to probe the detailed structure of dark molecular clouds and investigate the physical conditions which give rise to star and planet formation. The goals of the this program were to: 1) acquire deep infrared and molecular-line observations of a carefully selected sample of nearby dark clouds, 2) reduce and analyze the data obtained in order to produce detailed extinction maps of the clouds, 3) use the results to measure and quantitatively describe the physical conditions of the dense gas and dust that produce stars and their accompanying planetary systems in molecular clouds. The goals of this project were met and exceeded as described below. 1) The infrared data for the project were obtained in a number of observing runs using the 3.5-meter NTT and 8-meter VLT telescopes of the European Southern Observatory in Chile and the 1.2-meter telescope of the Smithsonian Astrophysical Observatory in Arizona, the 1 0-meter Keck telescope in Hawaii, the 6.5-meter MMT of the Smithsonian Astrophysical Observatory in Arizona, and the NASA Hubble Space Telescope. The molecular-line data was obtained in three runs using the IRAM 30-meter telescope in Spain and one run with the ESO-15 meter millimeter-wave telescope in Chile. Millimeter-wave continuum measurements were obtained with the 15-meter JCMT in Hawaii. 2) Considerable effort was expended to reduce the infrared imaging observations including the development of custom software to produce high quality photometry and source astrometry. All the millimeter-line data was reduced using standard reduction routines. The highlights of the infrared analysis were the production of detailed extinction maps and the construction of profiles of the density structure of the B68, Coalsack, B335 and Lupus clouds. 3) The principal scientific accomplishments of this research program include the following: We were able to use our infrared observations to determine the density structure of the B68 cloud to an unprecedented level of precision. This lead to a major breakthrough in the study of molecular cloud structure. For the first time we have been able to characterize the structure of a dark cloud in a detail only exceeded by that known for a star. We determined that the cloud's structure is exquisitely well described by the equations of a Bonner-Ebert sphere (a pressure confined isothermal sphere). We were able to show that the cloud is very nearly in equilibrium with the internal thermal pressure of the cloud balancing gravity and the external pressure of the surrounding interstellar medium. We were able to determine for the first time the gas-to-dust ratio in a dense cloud core. We also demonstrated a new method to determine extremely precise distances to such clouds by combining knowledge of the properties of Bonner-Ebert Spheres with our infrared and millimeter-wave observations.

Lada, Charles J.↗

NASA NTRS2018

The CEOS Data Cube Portal: A User-Friendly, Open Source Software Solution for the Distribution, Exploration, Analysis, and Visualization of Analysis Ready Data

There is an urgent need to increase the capacity of developing countries to take part in the study and monitoring of their environments through remote sensing and space-based Earth observation technologies. The Open Data Cube (ODC) provides a mechanism for efficient storage and a powerful framework for processing and analyzing satellite data. While this is ideal for scientific research, the expansive feature space can also be daunting for end-users and decision-makers who simply require a solution which provides easy exploration, analysis, and visualization of Analysis Ready Data (ARD). Utilizing innovative web-design and a modular architecture, the Committee on Earth Observation Satellites (CEOS) has created a web-based user interface (UI) which harnesses the power of the ODC yet provides a simple and familiar user experience: the CEOS Data Cube (CDC). This paper presents an overview of the CDC architecture and the salient features of the UI. In order to provide adaptability, flexibility, scalability, and robustness, we leverage widely-adopted and well-supported technologies such as the Django web framework and the AWS Cloud platform. The fully-customizable source code of the UI is available at our public repository. Interested parties can download the source and build their own UIs. The UI empowers users by providing features that assist with streamlining data preparation, data processing, data visualization, and sub-setting ARD products in order to achieve a wide variety of Earth imaging objectives through an easy to use web interface.

User Interface↗

NASA NTRS2001

A Space Based Internet Protocol System for Sub-Orbital Tracking and Control

Personnel from the Goddard Space Flight Center Wallops Flight Facility (GSFC/WFF) in Virginia are responsible for the overall management of the NASA Sounding Rocket Program. Payloads are generally in support of NASA's Space Science Enterprise's missions and return a variety of scientific data as well as providing a reasonably economical means of conducting engineering tests for instruments and devices used on satellites and other spacecraft. The fifteen types of sounding rockets used by NASA can carry payloads of various weights to altitudes from 50 km to more than 1,300 km. Launch activities are conducted not only from established missile ranges, but also from remote locations worldwide requiring mobile tracking and command equipment to be transported and set up at considerable expense. The advent of low earth orbit (LEO) commercial communications satellites provides an opportunity to dramatically reduce tracking and control costs of launch vehicles and Unpiloted Aerial Vehicles (UAVs) by reducing or eliminating this ground infrastructure. Additionally, since data transmission is by packetized Internet Protocol (IP), data can be received and commands initiated from practically any location. A low cost Commercial Off The Shelf (COTS) system is currently under development for sounding rockets which also has application to UAVs and scientific balloons. Due to relatively low data rate (9600 baud) currently available, the system will first be used to provide GPS data for tracking and vehicle recovery. Range safety requirements for launch vehicles usually stipulate at least two independent tracking sources. Most sounding rockets flown by NASA now carry GPS receivers that output position data via the payload telemetry system to the ground station. The Flight Modem can be configured as a completely separate link thereby eliminating requirement for tracking radar. The system architecture which integrates antennas, GPS receiver, commercial satellite packet data modem, and a single board computer with custom software is described along with the technical challenges and the plan for their resolution. These include antenna development, high Doppler rates, reliability, environmental ruggedness, hand over between satellites and data security. An aggressive test plan is included which in addition to environmental testing measures bit error rate, latency and antenna patterns. Actual flight tests are planned for the near future on aircraft, long duration balloons and sounding rockets and these results as well as the current status of the project are reported.

Bull, Barton↗

DOE OSTI2026

Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next

Chemical kinetic modeling plays a foundational role in fields ranging from energy to environmental science, pharmaceuticals, and advanced materials. The past two decades have seen remarkable progress, particularly in modeling gas-phase reactions for thermochemical processes, leading to impactful industrial applications such as steam cracking and air quality management. However, new challenges are emerging. The successful development of systematic methodologies for the description of gas-phase kinetics opens the possibility to apply the same approach to the study of more challenging systems. Here, we review recent advances, including ab initio transition state theory-based master equation estimation of elementary rates, automated mechanism generation, machine-learning-assisted kinetics, and uncertainty quantification, and discuss the advances needed to apply the same methodological approach in areas such as heterogeneous catalysis, electrochemistry, liquid-phase and solid-state reactivity, and multiscale model integration. We advocate for the development of targeted tools, especially methods that go beyond empirical tuning toward first-principles-based predictions. We highlight the need for accessible software and AIaugmented workflows to democratize modeling for industry and academia alike. In this perspective, we call attention to not only what has worked but also what remains unsolved, advocating to avoid overemphasizing successes in scientific works at the expense of realism. The next decade should focus on predictive capability, physical accuracy, and community infrastructure (e.g., databases and services) to enable innovation across diverse fields. We argue that kinetic modeling, properly equipped, can accelerate discovery far beyond its traditional domains.

ab initio calculations↗

DOE OSTI2022

Numerical methods and hypoexponential approximations for gamma distributed delay differential equations

Abstract Gamma distributed delay differential equations (DDEs) arise naturally in many modelling applications. However, appropriate numerical methods for generic gamma distributed DDEs have not previously been implemented. Modellers have therefore resorted to approximating the gamma distribution with an Erlang distribution and using the linear chain technique to derive an equivalent system of ordinary differential equations (ODEs). In this work, we address the lack of appropriate numerical tools for gamma distributed DDEs in two ways. First, we develop a functional continuous Runge–Kutta (FCRK) method to numerically integrate the gamma distributed DDE without resorting to Erlang approximation. We prove the fourth-order convergence of the FCRK method and perform numerical tests to demonstrate the accuracy of the new numerical method. Nevertheless, FCRK methods for infinite delay DDEs are not widely available in existing scientific software packages. As an alternative approach to solving gamma distributed DDEs, we also derive a hypoexponential approximation of the gamma distributed DDE. This hypoexponential approach is a more accurate approximation of the true gamma distributed DDE than the common Erlang approximation but, like the Erlang approximation, can be formulated as a system of ODEs and solved numerically using standard ODE software. Using our FCRK method to provide reference solutions, we show that the common Erlang approximation may produce solutions that are qualitatively different from the underlying gamma distributed DDE. However, the proposed hypoexponential approximations do not have this limitation. Finally, we apply our hypoexponential approximations to perform statistical inference on synthetic epidemiological data to illustrate the utility of the hypoexponential approximation.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1981

Mapping the infrared background radiation from the Shuttle

The Spacelab-2 Small Helium-Cooled Infrared Telescope will be used to map extended astronomical sources of low surface brightness emission, to measure the Shuttle induced environment and to develop techniques for managing large volumes of superfluid helium in space. The instrument is an f/4 15.2-cm Herschelian telescope with ten photoconductor detectors in the focal plane. This paper describes the hardware and software aspects of the instrument with emphasis on mission operations. In particular, a description is given of the observing plan formulated to meet the scientific and engineering objectives, the scan drive system, the precautions in design and operation necessary to prevent the sun, moon, and earth from adversely affecting the observations, the implications of thruster firings, and the on-board experiment computer application software to control the scanning of the telescope and support on-board displays.

Koch, D.↗

NASA NTRS1994

The validation by measurement theory of proposed object-oriented software metrics

Moving software development into the engineering arena requires controllability, and to control a process, it must be measurable. Measuring the process does no good if the product is not also measured, i.e., being the best at producing an inferior product does not define a quality process. Also, not every number extracted from software development is a valid measurement. A valid measurement only results when we are able to verify that the number is representative of the attribute that we wish to measure. Many proposed software metrics are used by practitioners without these metrics ever having been validated, leading to costly but often useless calculations. Several researchers have bemoaned the lack of scientific precision in much of the published software measurement work and have called for validation of software metrics by measurement theory. This dissertation applies measurement theory to validate fifty proposed object-oriented software metrics (Li and Henry, 1993; Chidamber and Kemerrer, 1994; Lorenz and Kidd, 1994).

Neal, Ralph D.↗

NASA NTRS1995

The Validation by Measurement Theory of Proposed Object-Oriented Software Metrics

Neal, Ralph D.↗

NASA NTRS1996

The Validation by Measurement Theory of Proposed Object-Oriented Software Metrics

Neal, Ralph D.↗

NASA NTRS2001

A Space Based Internet Protocol System for Launch Vehicle Tracking and Control

Personnel from the Goddard Space Flight Center Wallops Flight Facility (GSFC/WFF) in Virginia are responsible for the overall management of the NASA Sounding Rocket and Scientific Balloon Programs. Payloads are generally in support of NASA's Space Science Enterprise's missions and return a variety of scientific data as well as providing a reasonably economical means of conducting engineering tests for instruments and devices used on satellites and other spacecraft. Sounding rockets used by NASA can carry payloads of various weights to altitudes from 50 km to more than 1,300 km. Scientific balloons can carry a payload weighing as much as 3,630 Kg to an altitude of 42 km. Launch activities for both are conducted not only from established ranges, but also from remote locations worldwide requiring mobile tracking and command equipment to be transported and set up at considerable expense. The advent of low earth orbit (LEO) commercial communications satellites provides an opportunity to dramatically reduce tracking and control costs of these launch vehicles and Unpiloted Aerial Vehicles (UAVs) by reducing or eliminating this ground infrastructure. Additionally, since data transmission is by packetized Internet Protocol (IP), data can be received and commands initiated from practically any location. A low cost Commercial Off The Shelf (COTS) system is currently under development for sounding rockets that also has application to UAVs and scientific balloons. Due to relatively low data rate (9600 baud) currently available, the system will first be used to provide GPS data for tracking and vehicle recovery. Range safety requirements for launch vehicles usually stipulate at least two independent tracking sources. Most sounding rockets flown by NASA now carry GP~ receivers that output position data via the payload telemetry system to the ground station. The Flight Modem can be configured as a completely separate link thereby eliminating the requirement for tracking radar. The system architecture that integrates antennas, GPS receiver, commercial satellite packet data modem, and a single board computer with custom software is described along with the technical challenges and the plan for their resolution. These include antenna development, high Doppler rates, reliability, environmental ruggedness, hand over between satellites, and data security. An aggressive test plan is included which, in addition to environmental testing, measures bit error rate, latency and antenna patterns. Actual launches on a sounding rocket and various aircraft flights have taken place. Flight tests are planned for the near future on aircraft, long duration balloons and sounding rockets. These results, as well as the current status of the project, are reported.

Bull, Barton↗

DOE OSTI2024

Integrating ORNL’s HPC and Neutron Facilities with a Performance-Portable CPU/GPU Ecosystem

We explore the development of a performance-portable CPU/GPU ecosystem to integrate two of the US Department of Energy’s (DOE’s) largest scientific instruments, the Oak Ridge Leadership Computing facility and the Spallation Neutron Source (SNS), both of which are housed at Oak Ridge National Laboratory. We select a relevant data reduction workflow use-case to obtain the differential scattering cross-section from data collected by SNS’s CORELLI and TOPAZ instruments. We compare the current CPU-only production implementation using the Garnet Python multiprocess package based on the Mantid C++ framework against our proposed CPU/GPU implementation that uses the LLVM-based, just-in-time Julia scientific language and the JACC.jl performance-portable package. Two proxy apps were developed: (i) an app for extracting relevant Mantid kernels (MDNorm) in C++ and (ii) the Julia MiniVATES.jl miniapp. We present performance results for NVIDIA A100 and AMD MI100 GPUs and AMD EPYC 7513 and 7662 CPUs. The results provide insights for future generations of data reduction software that can embrace performance portability for an integrated research infrastructure across DOE’s experimental and computational facilities.

Hahn, Steven↗

DOE OSTI2024

Modeling and simulation of multiphase flows

This presentation provides an overview of the National Energy Technology Laboratory’s (NETL) multiphase computational fluid dynamics codes. The highly successful Multiphase Flows with Interphase eXchanges (MFIX) suite has been used to model a wide range of applications including post-combustion carbon capture, bioreactor optimization, and bio-FCC regeneration. MFIX-Exa, a state-of-the-art CFD code, developed under DOE’s Exascale Computing Project, is built on the AMReX software framework (https://amrex-codes.github.io/) and is designed to leverage modern accelerator-based compute architectures. This presentation further reviews the underlying physical models of both MFIX and MFIX-Exa and contrasts their similarities and differences. Examples of past and present CFD simulations will illustrate how scientific computing at NETL is being used not only for scientific exploration but also for design, optimization and scale-up of multiphase flow devices.

Musser, Jordan [NETL]↗

NASA NTRS2021

A Practical Guide to Writing a Radiative Transfer Code

Using our decades-long experience in radiative transfer (RT) code development for Earth science, we endeavor to reduce the knowledge gap of bringing RT from theory to code quickly. Despite numerous classic and recent literature, it is still hard to develop anRT code from scratch within a few weeks. It is equally hard to understand, not to mention modify, an existing “monster” RT code, for which the developer is either located remotely or has retired. Following the format of “Numerical Recipes” by Press et al., we collocate in this paper small pieces of necessary theory with corresponding small pieces of RT code. These are arranged in an order that is natural for code development, which is often opposite of the natural order for laying out the theoretical basis. We focus on the transfer of unpolarized monochromatic solar radiation in a plane-parallel atmosphere over a reflecting surface. Both the surface and the atmosphere are homogeneous (uniform) at all directions. The multiple scattering is numerically solved using the deterministic method of Gauss-Seidel iterations. Except for the presented Python-Numba open-source RT code gsit, the paper does not report any new scientific results, but rather serves as an academic demonstration. If development time is an issue or the reader is familiar with basic concepts of RT theory, we recommend proceeding directly to Sec.3 “RT code development.

multiple light scattering↗

DOE OSTI2020

dCache - Keeping up With the Evolution of Science

The dCache project provides open-source software deployed internationally to satisfy ever more demanding storage requirements of various scientific communities. Its multifaceted approach provides an integrated way of supporting different use-cases with the same storage, from high throughput data ingest, through wide access and easy integration with existing systems, including event driven workflow management. With this presentation, we will show some of the recent developments that optimize data management and access to maximise the gain from stored data.

Mkrtchyan, Tigran↗