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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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11 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Accurate Identification of Deamidation and Citrullination from Global Shotgun Proteomics Data Using a Dual-Search Delta Score Strategy

While proteins with deamidated/citrullinated amino acids play critical roles in the pathogenesis of many human diseases, identifying these modifications in complex biological samples has been an ongoing challenge. Herein we present a method to accurately identify these modifications from shotgun proteomics data from a deep proteome profiling study of human pancreatic islets obtained by laser capture microdissection. All MS/MS spectra were searched against database by MSGF+ twice with or without a +0.9840 Da mass shift on amino acids asparagine, glutamine, and arginine (NQR) as a dynamic modification. Consequently, for each spectrum the resulting two peptide-to-spectrum matches (PSM) with their respective MSGF+ scores were used for Delta Score calculation. It was observed that all PSMs with positive Delta Score values were clustered with mass errors around 0 ppm, while PSMs with negative Delta Score values were distributed nearly equally within the defined mass error range (20 ppm) for database searching. To estimate false discovery rate (FDR), a “pseudo-decoy” approach was applied whether datasets were searched against a database with a “real modification” mass shift (+0.9840 Da) and a “mock modification” mass shift (+1.0227 Da). FDR was controlled to ~2% with a Delta Score filter greater than zero. Manual inspection of spectra showed that PSMs with positive Delta Score value contained deamidated/citrullinated fragments in their MS/MS spectra. Finally, the results demonstrated that in-situ deamidated/citrullinated peptides can be accurately identified from shotgun tissue proteomics data by the Dual-search Delta Score Strategy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Enhancing Docking Accuracy with PECAN2, a 3D Atomic Neural Network Trained without Co-Complex Crystal Structures

Decades of drug development research have explored a vast chemical space for highly active compounds. The exponential growth of virtual libraries enables easy access to billions of synthesizable molecules. Computational modeling, particularly molecular docking, utilizes physics-based calculations to prioritize molecules for synthesis and testing. Nevertheless, the molecular docking process often yields docking poses with favorable scores that prove to be inaccurate with experimental testing. To address these issues, several approaches using machine learning (ML) have been proposed to filter incorrect poses based on the crystal structures. However, most of the methods are limited by the availability of structure data. Here, we propose a new pose classification approach, PECAN2 (Pose Classification with 3D Atomic Network 2), without the need for crystal structures, based on a 3D atomic neural network with Point Cloud Network (PCN). The new approach uses the correlation between docking scores and experimental data to assign labels, instead of relying on the crystal structures. We validate the proposed classifier on multiple datasets including human mu, delta, and kappa opioid receptors and SARS-CoV-2 Mpro. Our results demonstrate that leveraging the correlation between docking scores and experimental data alone enhances molecular docking performance by filtering out false positives and false negatives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

The Space Shuttle Ground Terminal Delta Modulation System

Shuttle voice processing uses a Variable Slope Delta Modulation scheme which is a variant of the ABATE algorithm. This paper summarizes the ground terminal subsystem which processes the multiplexed voice and telemetry data digital sequence in the downlink processing and digitizes the voice signal in the uplink processing. The Delta Modulation System (DMS) performance characteristics are given in terms of an intelligibility test score and in terms of time and frequency responses measured on a production system developed for NASA Goddard Space Flight Center. Implementation details of the encoder and decoder algorithms are given in terms of the circuit logic used to implement them.

Auger, R. L.↗
DOE OSTI2026

matsim-agents v1.0

matsim-agents is a multi-agent AI framework for atomistic materials simulation and discovery. It orchestrates large language models (LLMs), machine-learned interatomic potentials (MLIPs), and DFT codes into a single agentic loop running on laptops and DOE leadership-class supercomputers. MULTI-AGENT ORCHESTRATION A LangGraph state machine with three nodes: a Planner that converts a natural-language research objective into structured tasks; an Executor that dispatches atomistic tools and loops until the queue is empty; and an Analyst that summarizes results into a human-readable report. State is checkpointed after every step and human-in-the-loop gates can be inserted at any edge. HYPOTHESIS-DRIVEN DISCOVERY CHAT An interactive REPL (matsim-agents chat) that couples LLM dialogue with atomistic simulation. Chemical formulas are automatically detected in conversation turns and trigger a full crystal-phase exploration: structure generation → relaxation → stability scoring → result injection back into the conversation, creating a closed hypothesis-refinement loop. CRYSTAL PHASE ENUMERATION Given a composition, the phase explorer enumerates prototypes by stoichiometry: elemental (fcc/bcc/hcp/sc/diamond), binary 1:1 (rocksalt/CsCl/zincblende/ wurtzite/fluorite/rutile), ternary 1:1:3 (cubic perovskite), ternary 1:2:4 (perovskite + spinel), quaternary 1:1:2:6 (Fm-3m double perovskite). 2-D prototypes (graphene, h-BN, MoS2 2H/1T) and multilayer stacking are also supported via --include-2d and --num-layers. SUPERCELL GENERATION AND SITE DECORATION Auto-tiling to a minimum atom count (--min-atoms), explicit NxNxN tiling (--supercell), symmetry-distinct site decorations (--n-orderings), and isotropic lattice-scale sweeps (--lattice-scales) for volume bracketing. MLFF RELAXATION AND STABILITY SCORING HydraGNN (multi-headed GNN) drives structure relaxation via ASE with FIRE, BFGS, or BFGSLineSearch. Stability output: delta-E/atom ranking across phases and a max-residual-force dynamical-stability proxy. Other MLIPs (MACE, NequIP, Orb) can be plugged in through the same interface. DFT BACKENDS Quantum ESPRESSO pw.x and VASP 6.6 are first-class labellers. Both have validated GPU builds and SLURM/PBS launchers for three DOE platforms: Frontier (AMD MI250X, ROCm), Aurora (Intel PVC, oneAPI), Perlmutter (NVIDIA A100, CUDA). QE produces ~100 binaries (pw.x, ph.x, epw.x, ...). VASP supports scf, relax, vc-relax, and vc-relax-shape run types. ACTIVE-LEARNING LOOP matsim-agents al run CONFIG.yaml drives an iterative HydraGNN-DFT loop: MD generates candidates → ensemble/MC-dropout uncertainty selects the most informative → DFT labels them in parallel inside one allocation → dataset grows → HydraGNN retrains → repeat. DFT backend is a single YAML toggle (dft.backend: vasp | qe). LLM-generated seed structures are supported (no curated POSCAR library needed). Config uses ${VAR}, ${VAR:-default}, ${VAR:?msg} shell-style substitution for cross-user/cross-site portability. LLM BACKENDS Ollama (local, default), vLLM (HPC multi-GPU serving), OpenAI, Anthropic, HuggingFace Transformers+Accelerate. Selected at runtime via flag or env var with no code changes. HPC PORTABILITY Same Python entry points run on Frontier (ROCm 7.2), Aurora (oneAPI), and Perlmutter (CUDA 12). DFT and ML stacks are never co-loaded in the same shell; they couple through the scheduler and filesystem. Advanced multi-node launchers (serve, discovery-chat, single-relaxation, active-learning, QE warm-start) are provided for all three platforms. CODABENCH COMPETITION BUNDLE A self-contained benchmark: 159 atomistic test structures across 11 material classes, 5 tasks (formation energy, forces, ML relaxation, AI-DFT relaxation, phase stability ranking), public/private leaderboard split (30/70), and four ready-to-run baselines: MACE-MP-0, HydraGNN, UMA, AllScAIP.

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗
NASA NTRS2011

Dose Response for Chromosome Aberrations in Human Lymphocytes and Fibroblasts After Exposure to Very Low Dose of High Let Radiation

The relationship between biological effects and low doses of absorbed radiation is still uncertain, especially for high LET radiation exposure. Estimates of risks from low-dose and low-dose-rates are often extrapolated using data from Japanese atomic bomb survivor with either linear or linear quadratic models of fit. In this study, chromosome aberrations were measured in human peripheral blood lymphocytes and normal skin fibroblasts cells after exposure to very low dose (0.01 - 0.20 Gy) of 170 MeV/u Si-28 ions or 600 MeV/u Fe-56 ions, including doses where on average less than one direct ion traversal per cell nucleus occurs. Chromosomes were analyzed using the whole-chromosome fluorescence in situ hybridization (FISH) technique during the first cell division after irradiation, and chromosome aberrations were identified as either simple exchanges (translocations and dicentrics) or complex exchanges (involving >2 breaks in 2 or more chromosomes). The responses for doses above 0.1 Gy (more than one ion traverses a cell) showed linear dose responses. However, for doses less than 0.1 Gy, both Si-28 ions and Fe-56 ions showed a dose independent response above background chromosome aberrations frequencies. Possible explanations for our results are non-targeted effects due to aberrant cell signaling [1], or delta-ray dose fluctuations [2] where a fraction of cells receive significant delta-ray doses due to the contributions of multiple ion tracks that do not directly traverse cell nuclei where chromosome aberrations are scored.

Hada, M.↗
NASA NTRS2014

Space Launch System Upper Stage Technology Assessment

The Space Launch System (SLS) is envisioned as a heavy-lift vehicle that will provide the foundation for future beyond low-Earth orbit (LEO) exploration missions. Previous studies have been performed to determine the optimal configuration for the SLS and the applicability of commercial off-the-shelf in-space stages for Earth departure. Currently NASA is analyzing the concept of a Dual Use Upper Stage (DUUS) that will provide LEO insertion and Earth departure burns. This paper will explore candidate in-space stages based on the DUUS design for a wide range of beyond LEO missions. Mission payloads will range from small robotic systems up to human systems with deep space habitats and landers. Mission destinations will include cislunar space, Mars, Jupiter, and Saturn. Given these wide-ranging mission objectives, a vehicle-sizing tool has been developed to determine the size of an Earth departure stage based on the mission objectives. The tool calculates masses for all the major subsystems of the vehicle including propellant loads, avionics, power, engines, main propulsion system components, tanks, pressurization system and gases, primary structural elements, and secondary structural elements. The tool uses an iterative sizing algorithm to determine the resulting mass of the stage. Any input into one of the subsystem sizing routines or the mission parameters can be treated as a parametric sweep or as a distribution for use in Monte Carlo analysis. Taking these factors together allows for multi-variable, coupled analysis runs. To increase confidence in the tool, the results have been verified against two point-of-departure designs of the DUUS. The tool has also been verified against Apollo moon mission elements and other manned space systems. This paper will focus on trading key propulsion technologies including chemical, Nuclear Thermal Propulsion (NTP), and Solar Electric Propulsion (SEP). All of the key performance inputs and relationships will be presented and discussed in light of the various missions. For each mission there are several trajectory options and each will be discussed in terms of delta-v required and transit duration. Each propulsion system will be modeled, sized, and judged based on their applicability to the whole range of beyond LEO missions. Criteria for scoring will include the resulting dry mass of the stage, resulting propellant required, time to destination, and an assessment of key enabling technologies. In addition to the larger metrics, this paper will present the results of several coupled sensitivity studies. The ultimate goals of these tools and studies are to provide NASA with the most mass-, technology-, and cost-effective in-space stage for its future exploration missions.

Holladay, Jon↗
NASA NTRS1972

A TDM link with channel coding and digital voice.

The features of a TDM (time-division multiplexed) link model are described. A PCM telemetry sequence was coded for error correction and multiplexed with a digitized voice channel. An all-digital implementation of a variable-slope delta modulation algorithm was used to digitize the voice channel. The results of extensive testing are reported. The measured coding gain and the system performance over a Gaussian channel are compared with theoretical predictions and computer simulations. Word intelligibility scores are reported as a measure of voice channel performance.

Jones, M. W.↗
DOE OSTI2024

Challenges of COVID-19 Case Forecasting in the US, 2020–2021

During the COVID-19 pandemic, forecasting COVID-19 trends to support planning and response was a priority for scientists and decision makers alike. In the United States, COVID-19 forecasting was coordinated by a large group of universities, companies, and government entities led by the Centers for Disease Control and Prevention and the US COVID-19 Forecast Hub ( https://covid19forecasthub.org ). We evaluated approximately 9.7 million forecasts of weekly state-level COVID-19 cases for predictions 1–4 weeks into the future submitted by 24 teams from August 2020 to December 2021. We assessed coverage of central prediction intervals and weighted interval scores (WIS), adjusting for missing forecasts relative to a baseline forecast, and used a Gaussian generalized estimating equation (GEE) model to evaluate differences in skill across epidemic phases that were defined by the effective reproduction number. Overall, we found high variation in skill across individual models, with ensemble-based forecasts outperforming other approaches. Forecast skill relative to the baseline was generally higher for larger jurisdictions (e.g., states compared to counties). Over time, forecasts generally performed worst in periods of rapid changes in reported cases (either in increasing or decreasing epidemic phases) with 95% prediction interval coverage dropping below 50% during the growth phases of the winter 2020, Delta, and Omicron waves. Ideally, case forecasts could serve as a leading indicator of changes in transmission dynamics. However, while most COVID-19 case forecasts outperformed a naïve baseline model, even the most accurate case forecasts were unreliable in key phases. Further research could improve forecasts of leading indicators, like COVID-19 cases, by leveraging additional real-time data, addressing performance across phases, improving the characterization of forecast confidence, and ensuring that forecasts were coherent across spatial scales. In the meantime, it is critical for forecast users to appreciate current limitations and use a broad set of indicators to inform pandemic-related decision making.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

An implicit solution for Asay foil trajectories generated by separable, sustained-production ejecta source models

We present a simple implicit solution for the time-dependent trajectory of a thin Asay foil ejecta diagnostic for the general case where the impinging ejecta cloud is generated by a source function characterized by an arbitrary (sustained) time dependence and a time-independent (stationary) particle velocity distribution. In the limit that the source function time dependence becomes a delta function, this solution—which is amenable to rapid numerical calculations of arbitrary accuracy—exactly recovers a previously published solution for the special case of instantaneous ejecta production. We also derive simple expressions for the free-surface arrival (catch-up) time as well as the true ejecta areal mass accumulation on the accelerating foil and place bounds on the level of error incurred when applying instant-production mass solutions to a sustained-production trajectory. We demonstrate these solutions with example calculations for hypothetical source functions spanning a wide range of ejecta production durations, velocity distributions, and temporal behaviors. These calculations demonstrate how the foil trajectory is often insensitive to the temporal dependence of the source function, instead being dominated by the velocity distribution. We quantify this insensitivity using a “compatibility score” metric. Under certain conditions, one may capitalize upon this insensitivity to obtain a good approximation of the second integral of the velocity distribution from the observed foil trajectory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2005

Evaluation of a Shuttle Derived Vehicle (SDV) for Cargo Transportation

In this new era of space exploration, a host of launch vehicles are being examined for possible use in transporting cargo and crew to low Earth orbit and beyond. Launch vehicles derived from the Space Shuttle Program (SSP), known as Shuttle Derived Vehicles (SDVs), are prime candidates for heavy-lift duty because of their potential to minimize non-recurring costs and because the Shuttle can leverage off proven high-performance flight systems with established ground and flight support. To determine the merits of SDVs, a detailed evaluation was performed. This evaluation included a trade study and risk assessment of options based on performance, safety reliability, cost, operations, and evolution. The purpose of this paper is to explain the approach, processes, and tools used to evaluate launch vehicles for heavy lift cargo transportation. The process included defining the trade space, characterizing the concepts, analyzing the systems, and scoring the options. The process also included a review by subject experts from NASA and industry to compare past and recent study data and assess the risks. A set of technical performance measures (TPMs) was generated based on the study requirements and constraints. Tools such as INTROS and POST were used to calculate performance, FIRST was used for prediction of reliability, and other software packages, both commercial and NASA-owned, were applied to study the trade space. By following a clear process and using the right tools a thorough assessment was performed. An SDV can be classified as either a side-mount vehicle (SMV) or an in-line vehicle OLV). An SMV is a Space Shuttle where the Orbiter is replaced by a cargo carrier. An ILV is comprised of a modified Shuttle External Tank (ET) with engines mounted to the bottom and cargo mounted atop. For both families of vehicles, Solid Rocket Boosters (SRBs) are attached to the ET. The first derivate of Shuttle is defined as the vehicle with minimum changes necessary to transform the Space Shuttle into an SDV. Deltas from the first derivate were also formulated to study more SDV options. Examples of deltas include replacing the SRBs with larger and/or more SRBs, adding an upper stage, increasing the size of the ET, changing the engines, and modifying the elements. Challenges for SDV range from tailoring infrastructure to meeting the exploration schedule. Although SDV is based on the Space Shuttle, it still includes development risk for designing and building a Cargo Carrier. There are also performance challenges in that Shuttle is not optimized for cargo-only missions, but it is a robust system built on reusability. Balancing the strengths and weaknesses of the Shuttle to meet Lunar and Mars mission objectives provides the framework for an informative trade study. SDV was carefully analyzed and the results of the study provide invaluable data for use in the new exploration initiative.

Roman, Jose M.↗
NASA NTRS1999

Overview of the Landsat-7 Mission

Landsat-7 is scheduled for launch on April 15 from the Western Test Range at Vandenberg Air Force Base, Calif., on a Delta-H expendable launch vehicle. The Landsat 7 satellite consists of a spacecraft bus being provided by Lockheed Martin Missiles and Space (Valley Forge, Pa.) and the Enhanced Thematic Mapper Plus instrument built by Raytheon (formerly Hughes) Santa Barbara Remote Sensing (Santa Barbara, Calif.). The instrument on board Landsat 7 is the Enhanced Thematic Mapper Plus (ETM+). ETM+ improves upon the previous Thematic Mapper (TM) instruments on Landsat's 4 and 5 (Fig. la and lb). It includes the previous 7 spectral bands measuring reflected solar radiation and emitted thermal emissions but, in addition, includes a new 15 in panchromatic (visible-near infrared) band. The spatial resolution of the thermal infrared band has also been improved to 60 m. Both the radiometric precision and accuracy of the sensor are also improved from the previous TM sensors. After being launched into a sun-synchronous polar orbit, the satellite will use on-board propulsion to adjust its orbit to a circular altitude of 438 miles (705 kilometers) crossing the equator at approximately 10 a.m. on its southward track. This orbit will place Landsat 7 along the same ground track as previous Landsat satellites. The orbit will be maintained with periodic adjustments for the life of the mission. A three-axis attitude control subsystem will stabilize the satellite and keep the instrument pointed toward the Earth to within 0.05 degrees. Later this year, plans call for the NASA Earth Observation System (EOS) Terra (AM-1) observatory and the experimental EO-1 mission to closely follow Landsat-7's orbit to support synergistic research and applications from this new suite of terrestrial sensor systems. Landsat is the United States' oldest land-surface observation satellite system, with satellites continuously operating since 1972. Although the program has scored numerous successes in scientific and resource-management applications, Landsat has had a tumultuous history of management and funding changes over its nearly 27-year history. Landsat-7 marks a new direction in the program to reduce the cost of data and increase systematic global coverage for use in global change research as well as commercial and regional applications. With the passage of the Land Remote Sensing Policy Act in 1992, oversight of the Landsat program began to shift from the commercial sector to the federal government. NASA integrated Landsat-7 into its EOS science program in 1994. Landsat-7 is managed and operated jointly by NASA and U.S. Geological Survey (USGS). As a result, the costs of acquiring observations from

Williams, Darrel↗