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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Ab initio metadynamics calculations reveal complex interfacial effects in acetic acid deprotonation dynamics

Acid-base reactions play a central role in solution chemistry, with carboxylic acids being particularly important in atmospheric chemical processes. In this work, we harness metadynamics calculations with Born-Oppenheimer molecular dynamics (BOMD) simulations to understand deprotonation dynamics of acetic acid (CH 3 COOH) in both bulk and air-water interfacial environments. Collective variables are carefully chosen in our well-tempered metadynamics simulations to capture the deprotonation process in various aqueous configurations. Herein, our findings show that the free energy barrier for deprotonation of acetic acid at the air-water interface is lower than in the bulk, in accordance with the available experimental data. Furthermore, our well-tempered metadynamics calculations suggest that the variations in free energy are primarily due to intricate solvation shell effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Machine learning for detection of 3D features using sparse x-ray tomographic reconstruction

In many inertial confinement fusion (ICF) experiments, the neutron yield and other parameters cannot be completely accounted for with one and two dimensional models. This discrepancy suggests that there are three dimensional effects that may be significant. Sources of these effects include defects in the shells and defects in shell interfaces, the fill tube of the capsule, and the joint feature in double shell targets. Due to their ability to penetrate materials, x rays are used to capture the internal structure of objects. Methods such as computational tomography use x-ray radiographs from hundreds of projections, in order to reconstruct a three dimensional model of the object. In experimental environments, such as the National Ignition Facility and Omega-60, the availability of these views is scarce, and in many cases only consists of a single line of sight. Mathematical reconstruction of a 3D object from sparse views is an ill-posed inverse problem. These types of problems are typically solved by utilizing prior information. Neural networks have been used for the task of 3D reconstruction as they are capable of encoding and leveraging this prior information. We utilize half a dozen, different convolutional neural networks to produce different 3D representations of ICF implosions from the experimental data. Deep supervision is utilized to train a neural network to produce high-resolution reconstructions. These representations are used to track 3D features of the capsules, such as the ablator, inner shell, and the joint between shell hemispheres. Machine learning, supplemented by different priors, is a promising method for 3D reconstructions in ICF and x-ray radiography, in general.

Wolfe, Bradley T. (ORCID:0000000268301614)↗
DOE OSTI2022

(U) SENSMG: First-Order Sensitivities of Neutron Reaction Rates, Reaction-Rate Ratios, Leakage, k eff , α , and Subcritical Multiplication Using PARTISN

SENSMG is a tool for computing first-order sensitivities of neutron reaction rates, reaction-rate ratios, leakage, k eff , α, and subcritical multiplication using the PARTISN multigroup discrete-ordinates code. SENSMG computes sensitivities to all of the transport cross sections and data (total, fission, a nu, chi, and all scattering moments), two edit cross sections (absorption and capture), and the density for every nuclide and energy group. It also computes sensitivities to the mass density for every material and derivatives with respect to all interface locations and outer boundaries. It computes sensitivities to user specified reactions whose cross sections are available in a user-supplied NJOY output file. The tool can be used for one-dimensional spherical and slab (r) and two-dimensional cylindrical (r-z) geometries. The tool can be used for fixed-source and eigenvalue problems. For most responses, the tool implements Generalized Perturbation Theory (GPT) as discussed by Williams and Stacey. The tool is thus limited to computing sensitivities only for GPT-allowable responses. For subcritical multiplication, the tool implements sensitivities derived by O’Brien and Clark. SENSMG has a similar role as the old SWANLAKE (Ref. 8), FORSS (Ref. 9), and SENSIT (Ref. 10) codes. It has capabilities similar to those of SUSD3D (Refs. 11 and 12), which also uses PARTISN. Section II of this report describes the theory behind adjoint-based sensitivities, gives the equations that SENSMG solves, and defines the sensitivities that are output. Section III describes the user interface, including the input file and command line options. Section IV describes the output. Section V gives some notes about the coding that may be of interest. Section VI presents some sample problems and discusses verification, which is ongoing. Section VII lists needs and ideas for future work. Appendix A lists most of the input files whose results are presented in Sec. VI. Appendix B provides some useful details on one of the cross-section libraries that SENSMG supports.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Measuring Vibronic Coupling and Ultrafast Charge Delocalization on Nanocrystal Surfaces Using Ligand-Specific Vibrational Probes

The primary goal of this proposal was to measure and quantify how vibronic ligand-exciton interactions at the inorganic-organic interface of semiconductor nanocrystals (NCs) govern femtosecond non-radiative relaxation and charge delocalization mechanisms as a function of nanocrystal and ligand structures – including NC size, shape, and ligand identity. Molecular-scale chemical and physical properties and interactions of surface ligands dictate nanocrystal exciton dynamics on the femto-to-microsecond timescales. Improvements in synthesis, experimental, and theoretical characterizations have enhanced our understanding of NC photophysics. However, quantitative descriptions of complex ligand-exciton interactions at the NC surface have remained elusive, which limits elucidation of relaxation mechanisms that determine overall carrier transfer dynamics at the exciton-ligand interface. Thus, the central motivation for this proposal was to fill a significant knowledge gap for judicious selection of ligand-functionalized nanocrystals for targeted isolation and capture of charge carriers to drive selective organic photocatalytic transformations in NC photocatalysts and NC-assembled photonic materials. Our unique two-pronged experimental approach combining nanocrystal synthesis and ligand-specific nonlinear spectroscopy has resulted in (i) four peer-reviewed publications; (ii) 12+ invited and contributed posters and talks at national and international scientific meetings and seminars, (iii) two completed PhD theses, (iv) training of two postdoctoral researchers, three PhD students, and two undergraduate students, and (v) two manuscripts under preparation.

36 MATERIALS SCIENCE↗
NASA NTRS1990

A GNM mission and system design proposal

Here, the author takes an advocacy position for the proposed Mars Global Network Mission (GNM); it is not intended to be an objective review, although both pros and cons are presented in summary. The mission consists of launches from earth in the '96, '98, and '01 opportunities on Delta-class launch vehicles (approx. 1000 kg injected to Mars in 8 to 10 ft diameter shroud). The trans Mars boost stage injects a stack of small independent, aeroshelled spacecraft. The stack separates from the boost stage and each rigid (as opposed to deployable) aeroshell flies to Mars on its own, performing midcourse maneuvers as necessary. Each spacecraft flies a unique trajectory which is targeted to achieve approach atmospheric interface at the desired latitude and lighting conditions; arrival times may vary by a month or more. A direct entry is performed, there is no propulsive orbit capture. The aeroshelled rough-landers are targeted to achieve a desired attitude and entry flight path angle, and then follow a passive ballistic trajectory until terminal descent. Based on sensed acceleration (integrated to deduce altitude), the aft aeroshell skirt is jettisoned; a short later a supersonic parachute is deployed. The ballistic coefficient of the parachute is sized to achieve terminal velocity at about 8 km. However the parachute is not deployed until a few Km above the surface to minimize wind-induced drift. The nose cap descent imaging begins, a laser altimeter also measures true altitude. Based on range and range rate to the surface, the parachute is jettisoned and the lander uses descent engines to achieve touchdown velocity. A contact sensor shuts down the motors to avoid cratering, and the lander rough-lands at less than 5 m/sec. The remaining aeroshell and a deployable bladder attenuate landing loads and minimize the possibility of tip over. Science instruments are deployed and activated, and the network is established.

Bailey, Stephen↗
NASA NTRS2007

MSFC Propulsion Systems Department Knowledge Management Project

This slide presentation reviews the Knowledge Management (KM) project of the Propulsion Systems Department at Marshall Space Flight Center. KM is needed to support knowledge capture, preservation and to support an information sharing culture. The presentation includes the strategic plan for the KM initiative, the system requirements, the technology description, the User Interface and custom features, and a search demonstration.

Caraccioli, Paul A.↗
NASA NTRS2016

Lunar Entry Downmode Options for Orion

For Exploration Missions 1 and 2, the Orion capsules will be entering the Earth's atmosphere with speeds in excess of 11 km/s. In the event of a degraded Guidance, Navigation, and Control system, attempting the nominal guided entry may be inadvisable due to the potential for failures that result in a loss of vehicle (or crew, when crew are aboard). In such a case, a method of assuring Earth capture, water landing, and observence of trajectory constraints (heating, loads) is desired. Such a method should also be robust to large state uncertainty and variations in entry interface states. This document will explore four approaches evaluated and their performance in ensuring a safe return of the Orion capsule in the event of onboard system degradation.

Smith, Kelly M.↗
NASA NTRSDate not supplied

High Pressure Vent Line Mishap: Investigation Summary

During testing on the E-1 Test Stand, the High Pressure (HP) Liquid Hydrogen (LH) vent line was displaced off its supports, damaging the expansion joints (EJ), piping, and pipe supports of the line. The damage to the vent line is believed to have occurred during Cell 3 testing on Thursday, September 21, during the first test of the day. The fuel systems being used for Cell 3 testing are connected to the LP and HP LH Vent systems and are being used in Liquid Natural Gas (LNG) service. The Cell 3 interface bleed valve that discharges to the HP LH Vent system was inadvertently left at 100% open during the chill-in process for longer than the typical amount of time. Since this valve is usually at a lower set point or intermittently closed during the chill-in process, more than the typical amount of LNG flowed into the vent line as pre-test procedures continued as normal. The open bleed valve was noticed before test preparations were completed and prior to refilling of the HP LH Tank before test. The test sequence was started, run, and shutdown normally. Video of the flare stack showed an atypical discharge of liquid at the flare stack exit. Pressure downstream of the Cell 3 interface bleed valve (a valve connected to the southernmost part of the vent system) spiked to a higher-than-normal level. No evidence of damage was captured at the time of the event. The system was used in a typical fashion after the event and for 4 subsequent tests on Thursday and Friday, before the damage was observed. A drive-by inspection of the flare stack was performed on Friday (September 22nd) morning before sunrise and before test activities began, but no damage of the vent line was observed at that time. No abnormal system behavior was observed during testing on Friday. The damage was discovered and reported to NASA Test Operations on Monday, initiating the Incident Response Team. The Mishap appointment letter was issued September 27th to formally initiate the Mishap Investigation.

LNG↗
NASA NTRS1991

Guideline requirements for serviceable spacecraft grasping/berthing/docking interfaces based on simulations and flight experience (survey paper)

As space vehicles and structures become larger and more complex, the development of systems to assist humans in assembling, operating, maintaining, and performing space rescue or retrieval of these vehicles and structures becomes increasingly important. With the diversity of international spacecraft, both manned and unmanned, planned to be in orbit in the future, a set of guidelines for berthing and docking subsystems is mandatory if servicing, resupply, and retrieval is to become practical on an international level. Successful interaction between these space systems and ground and/or space-based humans requires standardized and effective operational interface designs, particularly with respect to space grasping/berthing/docking interface mechanisms. This paper defines the spacecraft mechanical interfaces necessary to create a standard dynamic envelope for joining two free-flying spacecraft in a 'hard' berth or dock with each other in space. A review was made of past space flights and dynamics simulations dating back to 1962 to obtain necessary parameters and their values for successful manually controlled and autonomous spacecraft docking/berthing. The various spacecraft docking/berthing mechanisms and concepts are illustrated along with their dynamic capture and impact tolerances including maximum contact velocity along the approach axis and in the y-z plane; capture linear misalignment tolerances; and maximum capture roll, pitch, and yaw angles. From this data sets of recommended guidelines parameters were developed for autonomous and manual impact docking tolerances, non-impact grasping/berthing tolerances (end effectors), berthing contact conditions, and alignment tolerances after rigidizing. Also, detailed requirements were developed for mechanical design interface features, as well as latching, unlatching, and separation tolerances. This data was drafted in the form of a proposed ANSI Standard guideline, reviewed, and added to by members of the committee representing several spacecraft manufacturers, NASA, and the USAF, and a consensus was reached.

Thompson, Allen B.↗
NASA NTRS2019

Capturing Connections Between the Water, Energy, and Carbon Cycles with the NASA GEOS

Studying biosphere-atmosphere interactions is complex as water, energy and carbon cycles and their feedback processes have to be integrated. At NASA GMAO, we investigate these interactions with an Earth system model that allows us to explore and quantify relevant feedbacks associated with the exchanges of carbon, water, and energy fluxes within the atmosphere, within the land, and across the land-atmosphere interface. Current biosphere-atmosphere modeling research at GMAO includes a study to understand the relative contributions of land carbon flux variability and atmospheric dynamics to atmospheric CO2 variability in time and space. For this study, we use a unique capability of the NASA GEOS model, a "replay" mode that forces the model to reproduce the weather systems captured by the MERRA-2 reanalysis. Another study investigates the impact of imposed regional drought on land carbon fluxes and on subsequent atmospheric CO2 concentrations, thereby revealing interactions between the water and carbon cycles. Using the new coupled carbon-climate modeling capability, current GMAO efforts at subseasonal-to-seasonal forecasting are now being expanded, at least in research mode, to include forecasts of carbon and phenological state.

Lee, Eunjee↗
DOE OSTI2023

Deploying synthetic coevolution and machine learning to engineer protein-protein interactions

Fine-tuning of protein-protein interactions occurs naturally through coevolution, but this process is difficult to recapitulate in the laboratory. We describe a platform for synthetic protein-protein coevolution that can isolate matched pairs of interacting muteins from complex libraries. This large dataset of coevolved complexes drove a systems-level analysis of molecular recognition between Z domain–affibody pairs spanning a wide range of structures, affinities, cross-reactivities, and orthogonalities, and captured a broad spectrum of coevolutionary networks. Furthermore, we harnessed pretrained protein language models to expand, in silico, the amino acid diversity of our coevolution screen, predicting remodeled interfaces beyond the reach of the experimental library. Further, the integration of these approaches provides a means of simulating protein coevolution and generating protein complexes with diverse molecular recognition properties for biotechnology and synthetic biology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Multifidelity computing for coupling full and reduced order models

Hybrid physics-machine learning models are increasingly being used in simulations of transport processes. Many complex multiphysics systems relevant to scientific and engineering applications include multiple spatiotemporal scales and comprise a multifidelity problem sharing an interface between various formulations or heterogeneous computational entities. To this end, we present a robust hybrid analysis and modeling approach combining a physics-based full order model (FOM) and a data-driven reduced order model (ROM) to form the building blocks of an integrated approach among mixed fidelity descriptions toward predictive digital twin technologies. At the interface, we introduce a long short-term memory network to bridge these high and low-fidelity models in various forms of interfacial error correction or prolongation. The proposed interface learning approaches are tested as a new way to address ROM-FOM coupling problems solving nonlinear advection-diffusion flow situations with a bifidelity setup that captures the essence of a broad class of transport processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Robust Dissimilar Metal Friction Welded Spool for Enhanced Capability for Steam Power Components (Final Program Report)

This project successfully demonstrated the feasibility and advantages of producing durable, friction-welded dissimilar-metal spools, both with and without transition pieces, as well as the use of advanced oxidation-protective coatings for steam power applications. The work encompassed the optimization and full-scale production of NFA tubing, overcoming manufacturing and processing challenges to achieve enhanced strength, creep, and fatigue properties validated by extensive microstructural characterization. Optimized welding techniques were developed and refined for joining dissimilar materials, resulting in defect-free welds optimized for both low- and high-pressure boiler circuits. Systematic evaluation of welding parameters, coupled with heat treatments, ensured reliable performance and minimized weld defects such as banding and cracking. Comprehensive mechanical and non-destructive testing, including tensile, bend, fatigue, and CT scanning, confirmed the superior integrity and durability of the friction-welded joints under representative service conditions. To address oxidation-related degradation, a range of protective alloy coatings—such as IN625, APMT, Duplex 2507, and FeCrAlY—were selected and evaluated for their ability to counteract oxide notch formation at dissimilar metal interfaces. These coatings demonstrated improved oxidation resistance and long-term stability under thermal cycling, thereby extending weld service life. Thermal cyclic testing and long-term studies captured the phase stability and diffusion behavior of coated and uncoated configurations. Validated models for low-cycle fatigue (LCF), creep, and thermal mechanical fatigue (TMF) were developed to predict component life and failure modes. These models confirmed that friction-welded configurations exhibited significantly enhanced performance compared to conventional gas-tungsten arc welding (GTAW), with up to 7× improvement in creep resistance and at least 2× enhancement in fatigue properties. The introduction of a tailored transition piece further reduced thermally induced strains, enhancing fatigue life. The results demonstrate a robust pathway for retrofitting existing steam fleet components and upgrading future equipment to deliver substantially improved cold-start cycling behavior and reduction of unplanned outages due to premature weld failures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1991

Contact dynamics testing of automated three point docking mechanism

TRW has conducted an extensive Contact Dynamics Test Program (CDTP) of the Three Point Docking Mechanism (TPDM). The CDTP tested the ability of the TPDM latches to capture and automatically dock to target spacecraft. The target selected was the Hubble Space Telescope (HST). Mock ups of the TPDM with its three latches and the docking interface of the HST were constructed at the Marshall Space Flight Center (MSFC) in Huntsville, Alabama for use in the tests. The tests were performed at the Flat Floor and Six Degree of Freedom (6-DOF) facilities at MSFC.

Spitzer, Christopher J.↗
NASA NTRS2019

Exobiology Through the Lens of Constraint-Based Metabolic Modeling

A focus of many astrobiology questions resides on the interplay between biochemistry and geochemistry. This biotic-abiotic interface is intimately connected to habitability. Computational systems biology provides a paradigm to characterize this interface. Here we describe the application of constraint-based metabolic modeling to characterize photosynthetic microorganisms inhabiting a modern analog to the Earth’s primordial ocean. Biochemistry is captured in a metabolic network that is converted to a mathematical model. Geochemistry results in constraints that limit the capabilities of the metabolic network. The combination of the two within a single framework can elucidate the co-evolution of life and the environment.

Broddrick, Jared T.↗
NASA NTRS1996

User Interface Developed for Controls/CFD Interdisciplinary Research

The NASA Lewis Research Center, in conjunction with the University of Akron, is developing analytical methods and software tools to create a cross-discipline "bridge" between controls and computational fluid dynamics (CFD) technologies. Traditionally, the controls analyst has used simulations based on large lumping techniques to generate low-order linear models convenient for designing propulsion system controls. For complex, high-speed vehicles such as the High Speed Civil Transport (HSCT), simulations based on CFD methods are required to capture the relevant flow physics. The use of CFD should also help reduce the development time and costs associated with experimentally tuning the control system. The initial application for this research is the High Speed Civil Transport inlet control problem. A major aspect of this research is the development of a controls/CFD interface for non-CFD experts, to facilitate the interactive operation of CFD simulations and the extraction of reduced-order, time-accurate models from CFD results. A distributed computing approach for implementing the interface is being explored. Software being developed as part of the Integrated CFD and Experiments (ICE) project provides the basis for the operating environment, including run-time displays and information (data base) management. Message-passing software is used to communicate between the ICE system and the CFD simulation, which can reside on distributed, parallel computing systems. Initially, the one-dimensional Large-Perturbation Inlet (LAPIN) code is being used to simulate a High Speed Civil Transport type inlet. LAPIN can model real supersonic inlet features, including bleeds, bypasses, and variable geometry, such as translating or variable-ramp-angle centerbodies. Work is in progress to use parallel versions of the multidimensional NPARC code.

Source record↗
DOE OSTI2026

Membrane Degradation in PEM Fuel Cells: Part I. Modeling Gas Crossover and the Pt Band

Understanding chemical degradation of the proton-exchange membrane in fuel cells is crucial for extending their lifetimes. Herein, various degradation reactions reported in literature are organized and analyzed, including direct radical generation and an indirect (Fenton) pathway. To understand the transport of dissolved H 2 and O 2 crossover gases as they relate to membrane degradation, an agglomerate-scale model is introduced, treating gas, ionomer, and catalyst as discrete phases. The model reveals a key phenomenon: at working potentials, dissolved gases are mostly consumed at the interface between the catalyst layer and the membrane, leaving little gas to cross the membrane. Under open-circuit conditions, dissolved gases are not consumed and can then cross the membrane. This explains high H 2 O 2 concentrations and degradation rates seen in experiments but not captured in previous models. Following mixed-potential theory, crossover gases supply the hydrogen-oxidation and oxygen-reduction reactions, which occur simultaneously on individual Pt particles comprising the Pt band in the membrane, forming reactive species (H 2 O 2 , OH·). Results show crossover gas almost entirely reacts on the Pt band, allowing little to reach the opposite electrode. Furthermore, the micro-scale geometry of the catalyst-layer/membrane interface impacts the gas crossover at working potentials, indicating that cell construction affects membrane durability.

Johnson, Evan F. [Lawrence Berkeley National Labor↗
DOE OSTI2025

Nonlinear Topological Photonics: Capturing Nonlinear Dynamics and Optical Thermodynamics

Combining multiple optical resonators or engineering dispersion of complex media has provided an effective method for demonstrating topological physics controlling photons in unprecedented ways such as unidirectional light propagation and spatially localized modes between an interface or on a corner. Further, adding nonlinear responses to those topological photonic systems has enabled achieving diverse phases of photons in both space and time, allowing for more functionalities in photonic devices that provide a new playground for studying dynamic features of nonlinear topological systems. However, most methods for describing nonlinear topological photonic systems rely on linear topological theories, making it challenging to accurately characterize the topology of nonlinear systems. Thus, substantial efforts have focused on rigorously describing nonlinear topological phases and developing effective tools to analyze nonlinear topological effects. Meanwhile, coupled multimode optical waveguides with nonlinear dynamic responses provide an excellent platform for the statistical description of photons, opening a new paradigm called “optical thermodynamics”. This review will introduce the basic concepts of nonlinear topological photonics and the recent development of theoretical approaches focusing on data-driven approaches for creating phase diagrams as well as the spectral localizer framework and the pseudospectrum method for understanding optical nonlinearities in topological systems. In addition, the new concept of optical thermodynamics will be introduced with some recent theoretical works.

Topological photonics↗