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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 541 records · Page 30

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DOE OSTI2025

Trivalent Rare Earth Adsorption at Phosphonic Acid Monolayers

The increasing need for rare earth separations requires a detailed understanding of trivalent ion behavior at charged aqueous interfaces. Here, neodymium (Nd) adsorption on Langmuir monolayers of octadecylphosphonic acid (ODPA), a single‐chain phosphonic acid capable of double deprotonation, at the air/water interface, is investigated. Combining sum frequency generation (SFG) spectroscopy with X‐ray fluorescence near total reflection (XFNTR), both the interfacial water ordering and ion density are examined. Under ambient conditions, Nd ions induce enhanced deprotonation of ODPA headgroups, leading to interfacial ion densities as high as 1 Nd per 30 Å 2 . This adsorption behavior arises from a complex interplay between direct electrostatic interactions, ion pairing, and hydration effects, which cannot be fully captured by classical Gouy–Chapman–Stern models. These insights into trivalent ion adsorption mechanisms provide a pathway toward more effective separation processes for rare earth metals.

adsorptions↗

DOE OSTI2023

A combined kinetic Monte Carlo and phase field approach to model thermally activated dislocation motion

In this work, a kinetic Monte Carlo (KMC) scheme is integrated into a phase field dislocation dynamics (PFDD) model to account for thermal activation. While the implementation is general and could be applied to many different thermally activated processes, we apply the model to simulate a dislocation transmitting through an interface. Two cases are analyzed: a dislocation transmitting through a strong interface, and a dislocation transmitting through a more realistic grain boundary in tungsten. In conclusion, results and trends for both cases are discussed in detail, and ultimately show that the combined KMC-PFDD algorithm is effective in capturing thermally activated dislocation processes.

36 MATERIALS SCIENCE↗

DOE OSTI2025

HPC for Optimizing Process Parameters to Control Material Evolution in Seamless Induction Hardening of Wind Turbine Main Shaft Bearings

Work proposed in this project focused on understanding the effect of martensitic transformation in the steel on the potential for cracking during seamless induction hardening (SIH) as a function of process conditions to allow the process to optimally scale up. Large-scale, three-dimensional phase-field simulations of martensitic transformation were performed using MEUMAPPS-SS (Microstructure Evolution Using Massively Parallel Phase-field Simulations – Solid State) code developed at Oak Ridge National Laboratory. The simulations were guided by location-specific thermal history generated by experimental measurements of time-temperature history generated at The Timken Company. The simulations were able to capture the morphological evolution of the martensite variants in an Fe-1.0C-1.5Cr steel based on the Nishiyama-Wasserman (NW) orientation relationship. The simulations were also able to quantify the stress-state at the interface between impinging martensite variants. The simulations indicated that the magnitude of the various stress and strain components were dependent on the sizes of the impinging plates with a reduction in these quantities with reduced plate size in agreement with experimental findings. The results obtained from the simulations will be used to guide the optimization of the alloy thermal conditions to eliminate quench cracking during SIH of bearing steels.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2025

HPC for optimizing process parameters to control material evolution in seamless induction hardening of wind turbine main shaft bearings

17 WIND ENERGY↗

NASA NTRS1997

Analysis of Smart Composite Structures Including Debonding

Smart composite structures with distributed sensors and actuators have the capability to actively respond to a changing environment while offering significant weight savings and additional passive controllability through ply tailoring. Piezoelectric sensing and actuation of composite laminates is the most promising concept due to the static and dynamic control capabilities. Essential to the implementation of these smart composites are the development of accurate and efficient modeling techniques and experimental validation. This research addresses each of these important topics. A refined higher order theory is developed to model composite structures with surface bonded or embedded piezoelectric transducers. These transducers are used as both sensors and actuators for closed loop control. The theory accurately captures the transverse shear deformation through the thickness of the smart composite laminate while satisfying stress free boundary conditions on the free surfaces. The theory is extended to include the effect of debonding at the actuator-laminate interface. The developed analytical model is implemented using the finite element method utilizing an induced strain approach for computational efficiency. This allows general laminate geometries and boundary conditions to be analyzed. The state space control equations are developed to allow flexibility in the design of the control system. Circuit concepts are also discussed. Static and dynamic results of smart composite structures, obtained using the higher order theory, are correlated with available analytical data. Comparisons, including debonded laminates, are also made with a general purpose finite element code and available experimental data. Overall, very good agreement is observed. Convergence of the finite element implementation of the higher order theory is shown with exact solutions. Additional results demonstrate the utility of the developed theory to study piezoelectric actuation of composite laminates with pre-existing debonding. Significant changes in the modes shapes and reductions in the control authority result due to partially debonded actuators. An experimental investigation addresses practical issues, such as circuit design and implementation, associated with piezoelectric sensing and actuation of composite laminates. Composite specimens with piezoelectric transducers were designed, constructed and tested to validate the higher order theory. These specimens were tested with various stacking sequences, debonding lengths and gains for both open and closed loop cases. Frequency changes of 15% and damping on the order of more than 20% of critical damping, via closed loop control, was achieved. Correlation with the higher order theory is very good. Debonding is shown to adversely affect the open and closed loop frequencies, damping ratios, settling time and control authority.

Chattopadhyay, Aditi↗

NASA NTRSDate not supplied

Spacecraft Loads and Acoustic Measurement (SLAM)

The lack of measured flight vibration data for payloads launching on ESPA rings, is preventing Goddard engineers from developing lighter, less expensive, small satellites. The SLAM ESPA Payload will capture and transmit in- flight structural loads and vibroacoustic levels encountered by ESPA spacecraft. The SLAM Team will work with NASA's Launch Service Program (LSP) to validate the ESPA flight environment data and potentially update ESPA payload interface requirements. Goddard engineers will use the updated ESPA payload flight environment data to develop mass efficient ESPA payloads. Scientists can use the resources saved by these efficient small satellites, to develop more and/or larger science instruments.

Keon Harmon↗

DOE OSTI2026

D$e^+e^-$ffusion: Capturing the Beam-Beam Physics of $e^+e^-$ Collisions with Diffusion Models

Beam-induced backgrounds at high-luminosity $e^+e^-$ colliders, such as the FCC-ee, are dominated by incoherent pair creation (IPC), and require computationally expensive simulations with dedicated Monte Carlo (MC) event generators. Reliable detector and machine-detector interface studies necessitate event samples that are several orders of magnitude larger than what is practically attainable with existing MC. To alleviate this bottleneck, we present D$e^+e^-$ffusion, a denoising diffusion probabilistic model that operates as a permutation-equivariant, set-valued surrogate for fast IPC simulation. Trained on a small GuineaPig++ sample, D$e^+e^-$ffusion faithfully reproduces the marginal and joint kinematic, angular, and positional distributions of all three IPC production processes. In addition, we assess the fidelity at the detector level by propagating both Geant4 and D$e^+e^-$ffusion events through a Geant4 simulation of the CLD vertex detector and by training a transformer-based two-sample classifier; the classifier achieves an area under the ROC curve of $0.553 \pm 0.016$. The trained model generates events nearly four orders of magnitude faster than Geant4, paving the way for a fast-simulation surrogate for FCC-ee design studies.

Chahine, Antonio [Imperial Coll., London]↗

DOE OSTI2022

Interlayer fusion bonding of semi-crystalline polymer composites in extrusion deposition additive manufacturing

This work focuses on the evolution of interlayer fracture toughness properties of fiber-reinforced, semi-crystalline polymers in the extrusion deposition additive manufacturing (EDAM) process. Further, this work bridges the gap between the additive process conditions (time-temperature history) and the effective layer-to-layer fracture properties developed within a printed component. This is the first step to predict delamination that can occur during printing, during cooling to room temperature after printing, and during service performance of an additively manufactured geometry. A phenomenological model is developed for fusion bonding of semi-crystalline polymer matrix composites by coupling the interdiffusion of polymer chains with the evolution of polymer crystallinity. While the interdiffusion is captured by reptation theory of polymer dynamics, the evolution of crystallinity is modeled by phenomenological crystallization kinetics and crystal melting dynamics. Further, a methodology is developed to determine the critical strain energy release rate, G IC of the interlayer interface and experiments are conducted utilizing the double cantilever beam fracture test geometry. In conclusion, predictions of GIC as a function of thermal history are compared with experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Investigating the Diurnal Radiative, Turbulent, and Biophysical Processes in the Amazonian Canopy‐Atmosphere Interface by Combining LES Simulations and Observations

Abstract We investigate the atmospheric diurnal variability inside and above the Amazonian rainforest for a representative day during the dry season. To this end, we combine high‐resolution large‐eddy simulations that are constrained and evaluated against a comprehensive observation set, including CO 2 concentrations, gathered during GoAmazon2014/15. We design systematic numerical experiments to quantify whether a multilayer approach in solving the explicit canopy improves our canopy‐atmosphere representation. We particularly focus on the relationship between photosynthesis and plant transpiration, and their distribution at leaf and canopy scales. We found the variability of photosynthesis drivers like vapor pressure deficit and leaf temperature to be about 3 times larger for sunlit leaves compared to shaded leaves. This leads to a large spread on leaf stomatal conductance values with minimum and maximum values varying more than 100%. Regarding the turbulent structure, we find wind‐driven stripe‐like shapes at the canopy top and structures resembling convective cells at the canopy. Wind‐related variables provide the best spatiotemporal agreement between model and observations. The potential temperature and heat flux profiles agree with an observed decoupling near the canopy top interface, although with less variability and cold biases of up to 3 K. The increasing complexity on the biophysical processes leads to the largest disagreements for evaporation, CO 2 plant assimilation and soil efflux. The model is able to capture the correct dependences and trends with the magnitudes still differing. We finally discuss the need to revise leaf and soil models and to complete the observations at leaf and canopy levels.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

A simple json format for storing and exchanging code calculation and experimental results

Calculation codes and code systems give their results in a plethora of different formats and/or files. For instance, MCNP gives a user the MCNP specific output file, the mctal file, the ptrac file, etc. while PARTISN has a PARTISN specific output file and a number of binary files with various kinds of information about the calculation. However, the results we are interested in are always the same. These can be single values such as the effective multiplication factor k eff or the effective delayed neutron fraction β eff . It can be histogram data (such as particle spectra, reaction rates, sensitivity profiles, etc.) or even pointwise data (for example the nuclide composition as a function of time, etc.). It is also worthwhile to note that this would also apply to experimental data that we may wish to compare with as well. Calculation and experimental results can basically be split into two components: attributes (or metadata) and the actual result itself. Attributes represent information about the result that are not necessarily required for its’ interpretation but that are still good to have. Often, these attributes are what we will want to filter results on. This means that these attributes are often the answer to specific questions we may have about the result. The following is a non exhaustive list of such basic questions: what type of result is it: e.g. the effective multiplication factor k eff , the effective delayed neutron fraction β eff , etc.; which case does it relate to: e.g. a specific ICSBEP case such as PU-MET-FAST-001-001; which code and version produced this result: e.g. MCNP 6.2, etc.; which nuclear data library was used to obtain the result: e.g. ENDF/B-VIII.0 or JEFF 3.3; which nuclide and reaction does it apply to (for reaction rates and sensitivity profiles); which volume in the geometry was it calculated in? The second component of the calculation or experimental result is the actual numerical data of the result. It is this data that we want to compare, exchange, plot, interpret, etc. It consists of values with optional uncertainties and units. It also includes the underlying structure (if any structure is required to interpret the result). Depending on the type of result, it may be a single value (e.g. the effective multiplication factor), an array of values (e.g. a reaction rate or particle spectrum) or even a multidimensional array. In order to exchange results between different organisations, for instance for benchmarking, people often resort to spreadsheets or custom text files that need to be filled out. While this approach works well if little information is to be exchanged, it can become cumbersome when dealing with large amounts of data (like for instance particle spectra for thousands of cases). In addition, such an approach does not always capture the metadata we may be interested in to allow for automated processing of these files. The purpose of this report is to propose a standardised json structure to store any type of result and present an associated python interface to interact with these results directly. For such a structure to be useful, it must fulfill a specific set of functional requirements that we try to meet with this proposal. The format must allow for the calculation result to stand by itself. This means that we should not have to look in multiple places to be able to understand it. For example, if the result relates to a particle spectrum, the group structure in which the result is given should be stored with it. The format should be code agnostic. This means that we do not need to know where it came from to understand it. The format should be result type agnostic. This means that the format must be generic enough so that we can even use it for results we have not thought of yet. The format should be relatively easy to interact with through different scripting or programming languages (i.e. the machine interface) while still providing a clean structure that can be used directly by any human.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Implementation of a Hybrid Edge Node-Centroid Node Approach for the Generation of Reduced Thermal Models

Reduced thermal models are often required for delivery to organizations that manage observatory or launch models at the highest levels of assembly. However, the effort to generate reduced models, and verify against their detailed counterparts, is a challenge that has not yet been conclusively solved. Higher level organizations often place a limit on the number of nodes for delivered models with the assumption that smaller models generally result in less computation time. However, the burden of producing and verifying the accuracy of the reduced models is placed primarily on the lower-level organizations, which in turn consumes resources needed to produce these models. Limiting the total number of allowable nodes may also prevent users from taking full advantage of software capabilities that allow for faster generation of models, such as finite elements, which generally require more nodes than older centroid based models. A methodology using Thermal Desktop was described in 2010 which used: (1) finite elements and edge nodes for a conduction matrix, (2) centroid nodes for capacitance and radiative computations, and (3) the super network feature to produce a conduction matrix based only on the centroid nodes. At that time, the methodology was clear, but the implementation would have had to be done manually; however, with the inclusion of the OpenTD Application Programming Interface, this methodology can now be implemented programmatically and for the first time, be a viable approach for the generation of reduced models. The approach was implemented and developed at the NASA Goddard Space Flight Center (GSFC) for the Capture, Containment, and Return System (CCRS) payload on the Earth Return Orbiter (ERO) as part of the Mars Sample Return mission, resulting in the TCYEE tool. ERO features a spacecraft bus provided by Airbus through the European Space Agency with node limitations on the delivered CCRS model provided by GSFC. TCYEE was used to generate the reduced model for this delivery and the predictions compared favorably to the detailed model currently in use for the thermal performance evaluation. Furthermore, TCYEE is being explored for potential use on the Roman Space Telescope (RST) for the generation of reduced models for delivery to the launch provider, which also has node limit requirements on the RST observatory model for use in launch simulation analyses. This paper describes the methodology, its implementation, and compares the performance of reduced models generated by TCYEE to their detailed counterparts.

Thermal Desktop↗

DOE OSTI2024

SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

We have developed the massively parallel electronic structure code SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that can scale linearly with the number of atoms in the system, while being able to leverage petascale and emerging exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X exploits a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals are dramatically reduced. Using petascale computational resources, SPARC-X enables quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 1,000,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few picoseconds using hybrid functionals. Using exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in dynamic catalysis, where bond breaking and formation must be understood in detail. We developed, tested, and employed the SPARC-X framework to understand the photocatalytic properties of TiO 2 nanoparticles, revealing finite size effects that cannot be captured with standard model systems or functionals. This integrated development and application strategy ensures that SPARC-X remains a robust, efficient, and scalable software package for quantum simulations on current petascale and emerging exascale computing resources.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Factors controlling injection-induced rupture of intersecting faults during geological sequestration of CO 2

This study addresses coupled multiphase fluid flow and geomechanics effects on potential fault activation associated with subsurface CO 2 injection around intersecting faults. An enhanced fault-representation model is used to capture geomechanical responses of two intersecting faults with finite length during CO 2 injection. The faults are embedded in a strike-slip stress regime of a caprock-reservoir-basement system with the faults represented by zero-thickness interfaces with adjacent finite-thickness damage zones. A sensitivity analysis is conducted to study the effect of fault permeability, slip-weakening behavior, well location relative to the orientation of faults, and well placement (the number and location of injection wells). Five metrics (pressure, CO 2 plume, shear state on the fault, as well as shear displacement and stress path at selected fault monitoring points) are selected to assess CO 2 migration and reactivation of intersecting faults. The results show that induced ruptures are favored by low permeability faults due to high pressure buildup and by slip-weakening behavior resulting from fault strength reduction. The location of one injection well relative to fault orientation determines the magnitude of changes in effective normal stress and shear stress, affecting the location of induced ruptures. Well placement (two injection wells used in the paper) dominates pressure diffusion around the intersection and tips of faults. This redistributes changes in effective normal stress caused by each injection well, influencing the spatial distribution of ruptures along faults. A larger injection volume induces far-field ruptures that are controlled by stress transfer within the injection layer. The findings presented here can provide valuable insights into engineering operations for a long-term, safe, and reliable geologic CO 2 storage.

Fault permeability↗

DOE OSTI2025

Multidimensional Nova Simulations with an Extended Buffer and Lower Initial Mixing Temperatures

A classical nova is a thermonuclear runaway initiated on a white dwarf accreting solar-like material from its stellar companion. Once the white dwarf accretes enough mass, the pressure at the base of the accreted layer reaches a critical point, leading to the ignition of the hydrogen fuel at their interface. This paper presents a set of two-dimensional CO classical nova simulations with an extended buffer zone of a fixed low density and temperature between the top of the accreted layer and the upper boundary, allowing us to capture the thermonuclear outburst in the domain. Our domain reduces the role of the upper-outflow boundary condition that has affected previous simulations and allows us to explore the nucleosynthesis evolution in detail. We also study the effects of the initial temperature perturbation and buffer size to explore their sensitivity in our simulations. Finally, we start our simulations with a lower temperature at the base of the accreted layer ( 7 × 10 7 K ) than previous work, allowing us to capture mixing earlier in the evolution, reducing the effects of the mixing-length-theory assumptions. This allows for a more realistic description of convective transport in our models.

Smith Clark, Alexander (ORCID:0000000159611680)↗

NASA NTRS1991

Model problem

Our purpose in examining this test problem is to measure directly the effect of mesh refinement and the resulting mesh interfaces on a known wave that is sensitive to phase errors, while concurrently being able to visually display a meaningful picture of the effects of the refinement induced error on the solution. The refined mesh must be able to adequately capture the diffraction behavior, so that the plane wave front bends as it passes through the slit. Given that the coarse and refined meshes are sufficiently accurate, the phase errors introduced during the problem solution will be a function of th sound speed on the two grids plus the coarse/refined grid interaction errors.

Perkins, A. Louise↗

NASA NTRS1993

The Data Egg: A new solution to text entry barriers

A unit that allows text entry with only one hand has been developed, and holds the promise of allowing computers to be truly portable. It is unique in that it allows operation in any position, freeing the user from the traditional constraints of having to be seated near a desk. This hand held, chord-key-based unit can be used either autonomously for idea capturing, or tethered to a personal computer and used as an auxiliary keyboard. Astronauts, journalists, the bedridden, and anyone else normally barred from using a computer while on the job could also benefit from this form of man-machine interface, which has been dubbed the 'Data Egg'.

Friedman, Gary L.↗

NASA NTRS2011

The Planning Execution Monitoring Architecture

The Planning Execution Monitoring (PEM) architecture is a design concept for developing autonomous cockpit command and control software. The PEM architecture is designed to reduce the operations costs in the space transportation system through the use of automation while improving safety and operability of the system. Specifically, the PEM autonomous framework enables automatic performance of many vehicle operations that would typically be performed by a human. Also, this framework supports varying levels of autonomous control, ranging from fully automatic to fully manual control. The PEM autonomous framework interfaces with the core flight software to perform flight procedures. It can either assist human operators in performing procedures or autonomously execute routine cockpit procedures based on the operational context. Most importantly, the PEM autonomous framework promotes and simplifies the capture, verification, and validation of the flight operations knowledge. Through a hierarchical decomposition of the domain knowledge, the vehicle command and control capabilities are divided into manageable functional "chunks" that can be captured and verified separately. These functional units, each of which has the responsibility to manage part of the vehicle command and control, are modular, re-usable, and extensible. Also, the functional units are self-contained and have the ability to plan and execute the necessary steps for accomplishing a task based upon the current mission state and available resources. The PEM architecture has potential for application outside the realm of spaceflight, including management of complex industrial processes, nuclear control, and control of complex vehicles such as submarines or unmanned air vehicles.

Wang, Lui↗

NASA NTRSDate not supplied

Enabling a Voice Management System for Space Applications, Design and Software Development

Sustainable missions, beyond low Earth orbit, will require autonomous capabilities in order to achieve NASA’s Artemis program objectives. Correspondingly, the crew must have a means to efficiently interact with these autonomous systems; this can be facilitated via voice and speech communications. Voice-based controls enable the user to access autonomous systems hands-free/eyes-free, allowing the user to better focus on critical tasks. The goal of this project was to explore the knowledge and technology needed to successfully design effective voice interfaces for autonomous systems. The main objective was to understand how a crew member, through voice interaction, could most efficiently and intuitively communicate with a notional autonomous vehicle system manager. This project leveraged prior research conducted by the University of Michigan’s Bioastronautics and Life Support System (BLiSS) team as part of a NASA Moon to Mars eXploration Systems and Habitation (M2M X-Hab) 2020 Academic Innovation Challenge. The X-Hab 2020 work from the BliSS Team resulted in an intuitive graphical user interface/user experience that was built on an Internet of Things (IOT) platform. The Voice User Interface (VUI) design for the M2M X-Hab 2021 project leveraged this technology and incorporated a voice-based assistant and NASA’s Platform for Autonomous Systems (NPAS) software. This required technologies to convert voice to text, conduct semantic interpretations, and convert responses from the autonomous system to text and to speech; additionally, the background noise environment of spacecraft was assessed, and a relatable personality for the autonomous system to facilitate human-like conversations was created. This work’s success was largely due to the diverse team that included expertise in Space Systems Engineering, Human Computer Interaction, Aerospace Engineering, Computer Science, Biomedical Engineering, and Applied Physics. The differing perspectives fostered elaborate discussions, resulting in the conception of three main interactions: (1) User-System, (2) NPAS-System, and (3) Environment-System. The system developed, i.e. the VUI, had to be unique, efficient, and intuitive; thus, the team crafted a personality for the system to enable human-like conversation. User surveys sent to students and young professionals were used to help determine these personality traits by capturing perspectives and expectations of the “Artemis Generation Astronauts”. To further simulate human-like conversations, the system had to be able to quickly interpret user speech and be able to integrate with NASA’s NPAS system for quick and reliable information transfer. Results of this research include (1) a working prototype user interface, that is compatible with NASA’s NPAS system; (2) software that demonstrates the ability to interpret user requests and respond appropriately; (3) the capability to implement fully expanded conversations between user and system using intuitive communication in four request categories; and (4) software and hardware recommendations that optimize the system’s ability to operate, i.e. be heard, in a noisy environment. The technologies chosen for this project’s demonstrations included the following: Raspberry Pi, RASA, Mozilla Deep Speech, Coqui, RTX Voice and Adobe XD. This work has laid the foundation for the development of VUI’s used for autonomy, and is intended to provide guidance for future VUI development.

Tara Vega↗