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At least 469 records · Page 26

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DOE OSTI2026

Development of Machine-Learned Interatomic Potentials to Predict Structure, Transport, and Reactivity in Platinum-Based Fuel Cells

Machine-learned interatomic potentials (MLIPs) have rapidly progressed in accuracy, speed, and data efficiency in recent years. However, training robust MLIPs in multicomponent systems remains a challenge. In this work, we train an MLIP to describe hydrated Nafion ionomers and platinum catalysts, which are important components of fuel cells, by constructing a diverse training set to describe the bulk polymer and interfacial catalyst–polymer interactions well. We use our trained MLIP to study the properties of the platinum–Nafion system, including polymer structure, proton mobility in a bulk Nafion polymer and near a platinum-Nafion interface, and reactions near and far from the interface, finding excellent results for structure and reactions contained within our training set. Transport seems to be well described, with both vehicular transport and Grotthuss hopping captured, although converged calculations of diffusivities were not computed because they require calculations of tens of nanoseconds that are challenging with current state-of-the-art MLIPs. The combined insights that this model provides can be leveraged to optimize fuel cell performance, and the approach can be applied to other chemical processes and devices where structure, transport, and reactivity all contribute to the overall observed performance.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2020

Overview of the OECD-NEA Working Party on International Nuclear Data Evaluation Cooperation (WPEC)

The OECD Nuclear Energy Agency (NEA) Working Party on International Nuclear Data Evaluation Cooperation (WPEC) was established in 1989 to facilitate collaboration in nuclear data activities. Over its thirty year history, different Subgroups have been created to address topics in nearly every aspect of nuclear data, including: experimental measurements, evaluation, validation, model development, quality assurance of databases and the development of software tools. WPEC has recently completed activities on fission yield evaluation, the general nuclear database structure (GNDS) to replace the ENDF-6 format, methods to provide feedback to evaluation, studies of specific capture cross sections, new methods in thermal scattering kernel evaluation and the Collaborative International Evaluated Library Organisation (CIELO) Pilot Project. Ongoing activities in GNDS application programming interface (API) development, methods for covariance evaluation and quality assurance in nuclear data validation using the International Criticality Safety Benchmark Evaluation Project (ICSBEP) database are complemented by the work of two Expert Groups that oversee the High-Priority Request List (HPRL) for Nuclear Data and the continuous development of the GNDS. New activities on the use of integral experiments for nuclear data validation and adjustment, as well as the use of the Shielding Integral Benchmark Archive and Database (SINBAD) for validation have begun and will be coordinated alongside future Subgroups. After three decades we will review the status of WPEC, how it integrates other collections and activities organised by the NEA and how it dovetails with the initiatives of the IAEA and other bodies to effectively coordinate international activities in nuclear data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Deformation and fracture characteristics of zirconium plate produced via ultrasonic additive manufacturing

Abstract The microstructural evolution, deformation modes, and fracture mechanisms of zirconium plate produced using ultrasonic additive manufacturing (UAM) are presented. In addition to conventional tensile testing techniques, digital image correlation captured highly variable strain accumulation in specimens loaded perpendicular or parallel to the build height (Z). When tested in parallel to Z, delamination at prior foil/foil interfaces creates strain localization noticeable in strain rate maps, whereas specimens loaded perpendicular to Z illustrate conventional strain hardening until necking accelerates delamination. Although bond strengths are statistically and spatially variable, in situ electron backscattering diffraction tests illustrate the ability for grains near interfaces to accommodate strain with twinning and slip modes consistent with conventionally produced zirconium alloys. Finally, mixtures of ductile and delamination-induced fracture highlight the interface-driven failure modes of UAM zirconium plate in the as-built condition. Graphic abstract

36 MATERIALS SCIENCE↗

NASA NTRS1971

A model for process representation and synthesis

The problem of representing groups of loosely connected processes is investigated, and a model for process representation useful for synthesizing complex patterns of process behavior is developed. There are three parts, the first part isolates the concepts which form the basis for the process representation model by focusing on questions such as: What is a process; What is an event; Should one process be able to restrict the capabilities of another? The second part develops a model for process representation which captures the concepts and intuitions developed in the first part. The model presented is able to describe both the internal structure of individual processes and the interface structure between interacting processes. Much of the model's descriptive power derives from its use of the notion of process state as a vehicle for relating the internal and external aspects of process behavior. The third part demonstrates by example that the model for process representation is a useful one for synthesizing process behavior patterns. In it the model is used to define a variety of interesting process behavior patterns. The dissertation closes by suggesting how the model could be used as a semantic base for a very potent language extension facility.

Thomas, R. H.↗

NASA NTRS1991

Use of non-spherical gravity harmonics for relative motion GN/C (category 2)

Detailed analysis of the Automatic Rendezvous and Capture problem indicate a need for three different regions of mathematical description for the GN&C algorithms: (1) multi-vehicle orbital mechanics to the rendezvous interface point, i.e., within 100 nm; (2) relative motion solutions (such as Clohessy-Wiltshire type) from the far-field to the near-field interface, i.e., within 1 nm and; (3) close proximity motion - the near-field motion where the relative differences in the gravitational and orbit inertial accelerations can be neglected from the equations of motion. Limit boundaries to these regions can be precisely defined by further analysis and will be functions of the tracking measurement accuracies and the computer resources available for the solution of the algorithms. This paper analyzes the relative motion in Regions 2 and 3 above and present the derivation and discussion of the general case of non-spherical gravitational perturbed relative motion. Mathematical deviations from the numerically integrated spherical gravity case and solutions from the Clohessy-Wiltshire equations are presented in the analysis. Based upon this preliminary analysis, it is recommended that further efforts be used to assess the relative position and velocity differences in Region 2 due to non-spherical gravity harmonics and that viable GN&C algorithms be developed to include these gravity perturbations (especially the effects of the first gravity harmonic, J2).

Henderson, David M.↗

NASA NTRSDate not supplied

Validation of Thermodynamic Behavior of Liquid Propellants under Sloshing and Draining

In recent years, considerable effort has been devoted to studying the future use of liquid methane (LCH4) in land, air, and space vehicle applications because of its high density and handling characteristics. This work presents a validation of computational tools for the thermodynamics characterization of a propellant tank undergoing sloshing and draining-induced thermal destratification as part of our continuous effort to improve simulation capabilities for support of NASA’s current and future flight programs. A multi-phase computational fluid dynamics (CFD) code developed at NASA MSFC, Loci/STREAM-VOF, is applied to predict gaseous pressurant requirements during the ramping, holding, and draining phases of operation with liquid methane. The experimental work conducted at the NASA K-site facility is used for validation. The effort showed that Loci/STREAM-VOF is capable of capturing the important findings from the previous experiments: (1) the pressurant mass required increases with the expulsion time due to longer mass transfer time at the interface; and (2) the pressurant mass required decreases with the increase in inlet temperature. Comparison with experimental data shows consistent good agreement at different expulsion times and different inlet gas temperatures.

H. Q. Yang↗

NASA NTRSDate not supplied

Validation of Thermodynamic Behavior of Liquid Propellants under Sloshing and Draining

CFD↗

DOE OSTI2022

Modeling deformation and failure in AlSi-polyester abradable sealcoating material using microstructure-based finite element simulation

A plasma-sprayed aluminum-silicon (AlSi)/polyester coating is applied in modern gas turbine engines as an abradable sealcoating to maintain tight clearances between the rotating blades and the static casing. While running the engine, the rotating blades “rub” with the abradable coating, which results in extreme strain rate (up to 10 6 ) dynamics and a high-temperature environment. Due to the difficulty of collecting direct measurements, predictive computational models are important for analyzing the deformation and failure of the abradable material, to help meet the design target of avoiding damage to the blade tip and maintaining high fuel efficiency. In this research, a microstructure-based finite element (FE) computational model was developed to capture the complex mechanical behavior of the AlSi/polyester microstructure. The model is based on a virtual representative-volume-element (RVE) of a metal-polymer microstructure, reconstructed from x-ray computed tomography. It models the plastic deformation of, and damage to, each AlSi and polyester constituents, as well as the failure at their interface. The model was calibrated and validated with uniaxial tension and compression experiments, conducted at two temperatures (298 K and 533 K) at an applied strain rate of 10 3 - 10 4 s -1 . The material exhibited strongly asymmetric tension-compression behavior and a sensitivity to temperature, which was well captured by the model. The model was further applied to investigate changes in mechanical behavior due to variations in constituents’ volume fractions, which provides guidance to the microstructural design of AlSi/polyester abradable materials. The model is expected to facilitate the development of improved abradable materials by bypassing the conventional trial-and-error approach and extensive testing requirements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2012

SRMS Assisted Docking and Undocking for the Orbiter Repair Maneuver

As part of the Orbiter Repair Maneuver (ORM) planned for Return to Flight (RTF) operations, the Shuttle Remote Manipulator System (SRMS) must undock the Orbiter, maneuver it through a complex trajectory at extremely low rates, present it to an EVA crewman at the end of the Space Station Remote Manipulator System to perform the Thermal Protection System (TPS) repair, and then retrace back through the trajectory to dock the Orbiter with the Orbiter Docking System (ODS). The initial and final segments of this operation involve the interaction between the SRMS, ISS, Orbiter and ODS. Previously, a technique entitled "SRMS assisted docking" for installation of a payload to the ODS had been developed and was utilized for the Russian provided Docking Module on STS-74 during Shuttle-Mir missions and both the Node 1 and FGB elements on STS-88/Flight 2A. This procedure consisted of the SRMS grappling the respective payload, maneuvering it to a pre-install position inches above the ODS Androgynous Peripheral Attachment System (APAS) ring, commanding the SRMS into Test mode (which allows brakes-off motion of the joints), and then down-firing Primary Reaction Control System (PRCS) jets in order to effect a capture of the APAS latches. Once a successful capture had been achieved, then the AP AS was operated through its nominal retraction sequence to complete the mating sequence. While this technique can once again be used for the tail end docking portion of the ORM, the initial undocking of the orbiter and ISS vehicles with the assistance of the SRMS has yet to be attempted on orbit. The objective here is to determine the most efficient means to separate or extract the vehicles. Two techniques were analyzed in support of RTF: (1) the 'nominal' demating from the mated interface, and (2) the SRMS performing the operation (either in an active or passive fashion). In the first operation, the demating process would replicate standard undocking operations, with the exception that the SRMS is allowed to arrest the resulting motion. The second operation would be to extend the APAS ring to a ready to dock position, open the capture latches, and then detach the vehicles using the SRMS either actively or passively. In the active case, the APAS ring is extended and latched, and the SRMS is commanded to pull the two interfaces apart (assuming that the effective pull force of the SRMS can overcome the spec values of the combined latch resistance). In the passive case, the SRMS brakes are engaged and the AP AS mechanism is commanded to retract, pulling the two interfaces apart. Since the emphasis of both STS-74 and STS-88 had solely been on the installation operation, as opposed to the separation operation, two new models required development and incorporation within simulation tools designed to analyze those scenarios. These enhancements included: (1) a detailed demating dynamics model to characterize the pusher spring characteristics during undocking, and (2) contact and mechanical system modeling of the back side of the latches to represent unlatching dynamics. This paper first provides an overview of the Monte-Carlo screening analysis for the installation (both nominal and contingency), including the variation of separation distance, misalignment conditions, SRMS joint/brake parameter characteristics, and PRCS jet combinations and corresponding thrust durations. The resulting 'optimum' solution is presented based on trade studies between predicted capture success and integrated system loads. This paper then discusses the upgrades to the APAS math model associated with the new SRMS assisted undocking technique and reviews simulation results for various options investigated for either the active and passive separation of the ISS from the Orbiter.

Space Station Remote Manipulator System↗

NASA NTRS2014

Robust Informatics Infrastructure Required For ICME: Combining Virtual and Experimental Data

With the increased emphasis on reducing the cost and time to market of new materials, the need for robust automated materials information management system(s) enabling sophisticated data mining tools is increasing, as evidenced by the emphasis on Integrated Computational Materials Engineering (ICME) and the recent establishment of the Materials Genome Initiative (MGI). This need is also fueled by the demands for higher efficiency in material testing; consistency, quality and traceability of data; product design; engineering analysis; as well as control of access to proprietary or sensitive information. Further, the use of increasingly sophisticated nonlinear, anisotropic and or multi-scale models requires both the processing of large volumes of test data and complex materials data necessary to establish processing-microstructure-property-performance relationships. Fortunately, material information management systems have kept pace with the growing user demands and evolved to enable: (i) the capture of both point wise data and full spectra of raw data curves, (ii) data management functions such as access, version, and quality controls;(iii) a wide range of data import, export and analysis capabilities; (iv) data pedigree traceability mechanisms; (v) data searching, reporting and viewing tools; and (vi) access to the information via a wide range of interfaces. This paper discusses key principles for the development of a robust materials information management system to enable the connections at various length scales to be made between experimental data and corresponding multiscale modeling toolsets to enable ICME. In particular, NASA Glenn's efforts towards establishing such a database for capturing constitutive modeling behavior for both monolithic and composites materials

Mutli-scale models↗

DOE OSTI2019

Mechanistic Insight into Photocatalytic Pathways of MIL-100(Fe)/TiO 2 Composites

The integration of metal organic frameworks (MOFs) with semiconductors has attracted mounting attention for photocatalytic applications. However, more efforts are needed to unravel the interface structure in MOF/semiconductor composites and its role in charge transfer. In this paper, a MIL-100(Fe)/TiO 2 composite was synthesized as a prototypical photocatalyst and studied systematically to explore the interface structure and unravel the charge transfer pathways during the photocatalytic processes. The composite was fabricated by growing MIL-100(Fe) crystals on TiO 2 using surface-coated FeOOH as the precursor. The as-prepared MIL-100(Fe)/TiO 2 exhibited significantly improved photocatalytic performance over pristine TiO 2 , which was mainly because of the enhanced charge separation as confirmed by transient absorption spectroscopy analysis. This enhancement partially arose from the special chemical structure at the interface, where the Fe-O-Ti bond was formed. As verified by the density functional theory calculation, this distinct structure would create defect energy levels adjacent to the valence band maximum of TiO 2 . During the photocatalytic processes, the defect energy levels serve as sinks to capture excited charge carriers and retard the recombination, which subsequently leads to the increased charge density and promoted photocatalytic efficiency. Meanwhile, the intimate interactions between MIL-100(Fe) and TiO 2 would also help to improve the charge separation by transferring photo-induced holes through the ligands to Fe-O clusters. Lastly, these findings would advance the fundamental understanding of the interface structure and the charge transfer pathways in MOF/semiconductor composite photocatalysts.

36 MATERIALS SCIENCE↗

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.↗