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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

FECM/NETL Unconventional Shale Well Economic Model (UShWEM): Description and User’s Manual

FECM/NETL Unconventional Shale Well Economic Model (UShWEM) is an Excel-based model that evaluates the economics of an unconventional shale well on a per-well and per-pad basis. This document serves as the user’s manual for the model with descriptions of the procedures the user must follow to run the model. This document also describes the capabilities of the model and provides the equations that are used by the model to calculate technical quantities and key model outputs including net cash flow, internal rate of return (IRR), net present value (NPV), earnings before interest, taxes, depreciation, and amortization (EBITDA), payout month and year, and breakeven price (for either oil- or gas-wells).

Sheriff, Alana↗
DOE OSTI2018

Influence of partial charge on the material removal rate during chemical polishing

A partial charge-based chemical polishing model has been developed, which can serve as metric for describing the relative polishing material removal rate for different combinations of slurries and workpieces. A series of controlled polishing experiments utilizing a variety of colloidal polishing slurries (SiO 2 , CeO 2 , ZrO 2 , MgO, Sb 2 O 5 ) and optical materials [single crystals of Al 2 O 3 (sapphire), SiC, Y 3 Al 5 O 12 (YAG), CaF 2 , and LiB 3 O 5 (LBO); a SiO 2 -Al 2 O 3 -P 2 O 5 -Li 2 O glass ceramic (Zerodur); and glasses of SiO 2 :TiO 2 (ULE), SiO 2 (fused silica), and P 2 O 5 -Al 2 O 3 -K 2 O-BaO (Phosphate)] was performed and its material removal rate was measured. As previously proposed by Cook (J Non-Cryst Solids. 1990;120:152), for many polishing systems, the removal rate is governed by a series of chemical reactions which include the formation of a surface hydroxide, followed by condensation of that hydroxyl moiety with the polishing particle, and a subsequent hydrolysis reaction. The rate of condensation can often be the rate limiting step, thus it can determine the polishing material removal rate. By largely keeping the numerous other factors that influence material removal rate fixed (such as due to particle size distributions, interface interactions, pad topography, kinematics, and applied pressure), the material removal rate is shown to scale exponentially with the partial charge difference (δ wp-s ) between the workpiece and polishing slurry particle for many of the slurry-workpiece combinations indicating that condensation rate is the rate limiting step. The partial charge (δ) describes the equilibrium distribution of electron density between chemically bonded atoms and is related to the electronegativity of the atoms chemically bonded to one another. This partial charge model also explains the age-old experimental finding of why cerium oxide is the most effective polishing slurry for chemical removal of many workpieces. Finally, some of the slurry-workpiece combinations that did not follow the partial charge dependence offer insight to other removal mechanisms or rate limiting reaction pathways.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Summary Analysis Hanford Site Composite (Analysis Update)

This Summary Analysis has three primary purposes: (1) Define the overall technical scope and approach for conducting the Hanford Site CA update; (2) Define the approach for complying with modeling requirements in the Williams (2012) memorandum; and (3) Serve as the mechanism for the Groundwater Vadose Zone Executive Council to review and approve the overall modeling approach for the Hanford Site CA.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2015

Development of a Grid-Independent Geos-Chem Chemical Transport Model (v9-02) as an Atmospheric Chemistry Module for Earth System Models

The GEOS-Chem global chemical transport model (CTM), used by a large atmospheric chemistry research community, has been re-engineered to also serve as an atmospheric chemistry module for Earth system models (ESMs). This was done using an Earth System Modeling Framework (ESMF) interface that operates independently of the GEOSChem scientific code, permitting the exact same GEOSChem code to be used as an ESM module or as a standalone CTM. In this manner, the continual stream of updates contributed by the CTM user community is automatically passed on to the ESM module, which remains state of science and referenced to the latest version of the standard GEOS-Chem CTM. A major step in this re-engineering was to make GEOS-Chem grid independent, i.e., capable of using any geophysical grid specified at run time. GEOS-Chem data sockets were also created for communication between modules and with external ESM code. The grid-independent, ESMF-compatible GEOS-Chem is now the standard version of the GEOS-Chem CTM. It has been implemented as an atmospheric chemistry module into the NASA GEOS- 5 ESM. The coupled GEOS-5-GEOS-Chem system was tested for scalability and performance with a tropospheric oxidant-aerosol simulation (120 coupled species, 66 transported tracers) using 48-240 cores and message-passing interface (MPI) distributed-memory parallelization. Numerical experiments demonstrate that the GEOS-Chem chemistry module scales efficiently for the number of cores tested, with no degradation as the number of cores increases. Although inclusion of atmospheric chemistry in ESMs is computationally expensive, the excellent scalability of the chemistry module means that the relative cost goes down with increasing number of cores in a massively parallel environment.

CTM↗
NASA NTRS1995

An approach to verification and validation of a reliable multicasting protocol: Extended Abstract

This paper describes the process of implementing a complex communications protocol that provides reliable delivery of data in multicast-capable, packet-switching telecommunication networks. The protocol, called the Reliable Multicasting Protocol (RMP), was developed incrementally using a combination of formal and informal techniques in an attempt to ensure the correctness of its implementation. Our development process involved three concurrent activities: (1) the initial construction and incremental enhancement of a formal state model of the protocol machine; (2) the initial coding and incremental enhancement of the implementation; and (3) model-based testing of iterative implementations of the protocol. These activities were carried out by two separate teams: a design team and a V&V team. The design team built the first version of RMP with limited functionality to handle only nominal requirements of data delivery. This initial version did not handle off-nominal cases such as network partitions or site failures. Meanwhile, the V&V team concurrently developed a formal model of the requirements using a variant of SCR-based state tables. Based on these requirements tables, the V&V team developed test cases to exercise the implementation. In a series of iterative steps, the design team added new functionality to the implementation while the V&V team kept the state model in fidelity with the implementation. This was done by generating test cases based on suspected errant or off-nominal behaviors predicted by the current model. If the execution of a test in the model and implementation agreed, then the test either found a potential problem or verified a required behavior. However, if the execution of a test was different in the model and implementation, then the differences helped identify inconsistencies between the model and implementation. In either case, the dialogue between both teams drove the co-evolution of the model and implementation. We have found that this interactive, iterative approach to development allows software designers to focus on delivery of nominal functionality while the V&V team can focus on analysis of off nominal cases. Testing serves as the vehicle for keeping the model and implementation in fidelity with each other. This paper describes (1) our experiences in developing our process model; and (2) three example problems found during the development of RMP. Although RMP has provided our research effort with a rich set of test cases, it also has practical applications within NASA. For example, RMP is being considered for use in the NASA EOSDIS project due to its significant performance benefits in applications that need to replicate large amounts of data to many network sites.

Callahan, John R.↗
DOE OSTI2019

Light-Driven Charge Transfer in Face-to-Face Donor-Spacer-Acceptor Supramolecular Systems

The efficient conversion of sunlight to a useful form of energy both in green plants and in manmade dye-sensitized solar cells requires the efficient separation of a positive and negative charge. The charge separation process begins with the absorption of visible or ultraviolet light by a pigment such as chlorophyll or a dye such as a transition metal complex followed by fast electron transfer to a neighboring molecule to form a pair of ionized molecules with opposite charges. At that point, one of the two opposite charges must rapidly move away from the other one by the process of charge separation. Once the migrating charge reaches its destination, it can be converted to electrical or chemical energy. The overall efficiency of charge separation in these systems is determined by the competition between charge separation and charge recombination at each stage in the process. Whereas most investigations of photoinduced charge separation have employed synthetic polymers or covalent linkages to separate the photoactive molecular and charge acceptor, we have employed the natural biopolymer DNA for this purpose. DNA possesses a unique structure consisting of a hydrophobic core of hydrogen-bonded base pairs which form a one-dimensional π-stacked array. The possibility that the π-stacked base pairs of DNA might function as a one-dimensional conductor or molecular wire was first advanced over 50 years ago. However, systematic measurements of the dynamics and efficiency of charge separation in DNA-based systems were not undertaken prior to the initiation of our studies 22 years ago. A variety of organic chromophores can be attached to one or both ends of the base pair domain of DNA or at any location within the domain. The length and base sequence of the base pair domain can also be varied. The structures of these synthetic derivatives of DNA have been determined using a combination of X-ray diffraction, NMR spectroscopy, and molecular modeling. Selective excitation with UV or visible light of the appropriate chromophore can effect injection of either positive charge (holes) or negative charge (electrons) into the base pair domain. The dynamics of hole or electron injection can be studied by a combination of fluorescence quenching and transient absorption measurements. Moreover, the simple design of our systems is amenable to theoretical modeling, allowing the development and testing of models which may prove applicable to more complex systems. Our initial studies of hole transport in short synthetic DNA with either repeating or alternating base sequences showed it to be strongly distance dependent, seemingly contradicting claims that DNA might serve as a wire in molecular electron devices. Further research on the base-sequence dependence of hole transport dynamics showed that significant enhancement in hole transport dynamics could be achieved by the used of special sequences designed to prevent the photo-generated charges from recombining. More recent experimental research and theoretical modelling has served to define each stage of the charge-separation process: electronic excitation, hole injection, hole transport, hole transport, and charge recombination. DNA is less effective as a carrier for electron transport; however, many of these details have also been determined for this process. In summary, a combination of molecular design and synthesis, spectroscopy, and theory have made possible the most complete study of photoinduced charge separation on any complex donor-bridge-acceptor system studied to date. These results serve as a benchmark to which related studies can be compared.

14 SOLAR ENERGY↗
DOE OSTI2024

Designing Particle Morphologies for Materials with Solid Transport Limitations: A Case Study of Lithium and Manganese Rich Cathode Oxides

A lithium and manganese rich nickel-manganese-cobalt oxide (LMR-NMC) cathode is a promising candidate for next-generation batteries due to its high specific capacity, low cost, and low cobalt content. However, the material suffers from poor rate capability due to the diffusion limitations of lithium in the cathode particles. Understanding the material performance requires careful control of the morphology of the cathode particles, taking into account the primary and agglomerated diffusion pathways and the presence of pores, some of which could be closed from electrolyte infiltration. Here, in this study, we use a microstructure-based mathematical model combined with experimental data to understand the role of the complex cathode particle morphology in the rate performance of the material. Scanning electron microscopy images of cathodes made under different synthesis conditions, which results in different agglomerate morphologies, serve as the input into the mathematical model. The model is then compared to rate data to understand the controlling parameters. The presence of intra-agglomerate closed pores results in a large agglomerate diffusion length in comparison to the ideal condition, where the primary particles are agglomerated in an open and dispersed manner such that the entire interfacial area is available for electrochemical reaction. Smaller primary and agglomerate diffusion lengths result in better electrochemical performance. This points us toward designing the morphology of the cathode particles to compensate for the diffusion limitation of LMR-NMC while maximizing the density.

Tewari, Deepti↗
NASA NTRS1989

A flight-test methodology for identification of an aerodynamic model for a V/STOL aircraft

This paper describes a flight-test methodology for developing a data base to be used to identify an aerodynamic model of a V/STOL fighter aircraft. The aircraft serves as a test bed at NASA Ames for ongoing research in advanced V/STOL control and display concepts. The flight envelope to be modeled includes hover, transition to conventional flight and back to hover, STOL operation, and normal cruise. Although the aerodynamic model is highly nonlinear, it has been formulated to be linear in the parameters to be identified. Motivation for the flight-test methodology advocated in this paper is based on the choice of a linear least-squares method for model identification. The paper covers elements of the methodology from maneuver design to the completed data base. Major emphasis is placed on the use of state estimation with tracking data to ensure consistency among maneuver variables prior to their entry into the data base. The design and processing of a typical maneuver are illustrated.

Bach, R. E., Jr.↗
NASA NTRSDate not supplied

Impacts of Non-Simultaneous Global Photospheric Magnetic Measurements on Coronal and Solar Wind Modeling

The intensity and arrival time of coronal mass ejections (CMEs) can be significantly influenced by the background solar wind encountered as they propagate outward from the Sun into the interplanetary medium. In addition, solar energetic particles (SEPs) race ahead of CME shock fronts and flare regions along magnetic field lines largely determined by the background solar wind. Predicting the solar wind accurately is therefore critical for improving forecasts of CMEs, SEPs, and high-speed streams. Modeling of the corona and solar wind is challenging in general, as it is highly dependent on global photospheric magnetic field maps, which serve as the boundary conditions to all coronal models that drive solar wind models. Unfortunately, less than half of the Sun’s photospheric magnetic field is reliably measured from any given vantage point and thus it is common for the maps to have highly dated and unreliable measurements in them. While Solar Obiter (SolO) now provides for the first time the opportunity to have simultaneous measurements of nearly the entire surface magnetic field of Sun (e.g., when SolO/PHI measurements are combined with those from SDO/HMI), the required alignment to accomplish this occurs only occasionally. Further, coronal models are extremely sensitive to the strengths of the polar magnetic fields of the Sun, which remain poorly observed. Recently, efforts to mitigate this problem include using flux transport models such as the Air Force Data Assimilative Photospheric Flux Transport (ADAPT) model, which evolves the field forward in time using well known transport processes occurring on the Sun. However, it cannot account for the emergence of new magnetic flux without direct observations. The ESA VIGIL mission will eventually provide continuous observations from the L5, and the proposed SunCHASER mission will likewise do this at the L4 vantage point should it be funded. Ultimately, what is needed is a constellation of spacecraft distributed around the Sun with magnetographs that continuously measure the global surface magnetic field. In this talk, we discuss how the lack of simultaneous global measurements of the photospheric magnetic field adversely impacts the predictive performance of coronal and solar wind models.

C. Nick Arge↗
DOE OSTI2017

An Application of Multi-band Forced Photometry to One Square Degree of SERVS: Accurate Photometric Redshifts and Implications for Future Science

We apply The Tractor image modeling code to improve upon existing multi-band photometry for the Spitzer Extragalactic Representative Volume Survey (SERVS). SERVS consists of post-cryogenic Spitzer observations at 3.6 and 4.5 μ m over five well-studied deep fields spanning 18 deg{sup 2}. In concert with data from ground-based near-infrared (NIR) and optical surveys, SERVS aims to provide a census of the properties of massive galaxies out to z ≈ 5. To accomplish this, we are using The Tractor to perform “forced photometry.” This technique employs prior measurements of source positions and surface brightness profiles from a high-resolution fiducial band from the VISTA Deep Extragalactic Observations survey to model and fit the fluxes at lower-resolution bands. We discuss our implementation of The Tractor over a square-degree test region within the XMM Large Scale Structure field with deep imaging in 12 NIR/optical bands. Our new multi-band source catalogs offer a number of advantages over traditional position-matched catalogs, including (1) consistent source cross-identification between bands, (2) de-blending of sources that are clearly resolved in the fiducial band but blended in the lower resolution SERVS data, (3) a higher source detection fraction in each band, (4) a larger number of candidate galaxies in the redshift range 5 < z < 6, and (5) a statistically significant improvement in the photometric redshift accuracy as evidenced by the significant decrease in the fraction of outliers compared to spectroscopic redshifts. Thus, forced photometry using The Tractor offers a means of improving the accuracy of multi-band extragalactic surveys designed for galaxy evolution studies. We will extend our application of this technique to the full SERVS footprint in the future.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2012

Further Examination of a Simplified Model for Positronium-Helium Scattering

While carrying out investigations on Ps-He scattering we realized that it would be possible to improve the results of a previous work on zero-energy scattering of ortho-positronium by helium atoms. The previous work used a model to account for exchange and also attempted to include the effect of short-range Coulomb interactions in the close-coupling approximation. The 3 terms that were then included did not produce a well-converged result but served to give some justification to the model. Now we improve the calculation by using a simple variational wave function, and derive a much better value of the scattering length. The new result is compared with other computed values, and when an approximate correction due to the van der Waals potential is included the total is consistent with an earlier conjecture.

DiRienzi, J.↗
DOE OSTI2021

Chiral magnetism: a geometric perspective

We discuss a geometric perspective on chiral ferromagnetism. Much like gravity becomes the effect of spacetime curvature in theory of relativity, the Dzyaloshinski-Moriya interaction arises in a Heisenberg model with nontrivial spin parallel transport. The Dzyaloshinskii-Moriya vectors serve as a background SO(3) gauge field. In 2 spatial dimensions, the model is partly solvable when an applied magnetic field matches the gauge curvature. At this special point, solutions to the Bogomolny equation are exact excited states of the model. We construct a variational ground state in the form of a skyrmion crystal and confirm its viability by Monte Carlo simulations. The geometric perspective offers insights into important problems in magnetism, e.g., conservation of spin current in the presence of chiral interactions.

Hill, Daniel↗
DOE OSTI2019

A Kinetic Study Investigating the Carbothermic Recovery of Chromium from a Stainless-Steel Slag

In 2018, the stainless-steel industry produced > 10 million tons of slag, which for the most part was landfilled because of chromium oxide contamination. Long-term studies indicate a possible formation of soluble hexavalent chromium, which is classified as carcinogenic. Recent research focuses on the development of a treatment technology to recover chromium from the slag into a ferroalloy, producing an oxidic material that can be utilized in the construction industry. To date, there has been no literature dealing with the kinetics of a carbothermic treatment process to result in a model to predict the necessary treatment time. The present article fills this gap by investigating the reduction kinetics of chromium oxide of a process close to practical applications. Based on experimental measurements, a model has been developed to predict the necessary treatment time to reach a specific final chromium concentration as a function of the starting concentration and required process temperature in the range between 1600 °C and 1700 °C. Finally, presented findings can serve as a guideline to develop kinetic models in similar pyrometallurgical recovery processes.

36 MATERIALS SCIENCE↗
NASA NTRS1981

An analytic formulation for heating source memory in the thermospheric composition

Numerical calculations from a spectral circulation model are utilized to construct an analytic Green's function formulation describing the meridional, time-dependent thermospheric composition and temperature response during magnetic storms. The purpose is to develop a formulation that embodies source memory while being sufficiently simple to serve as a heuristic guide for empirical modeling. By passing from the discrete Fourier series representation, utilized for the numerical circulation model, to a continuous Fourier integral representation, explicit waves are obtained for the thermospheric response times. The response times are altitude and species dependent and can exceed two days below 200 km. Thus, for certain storm scenarios, pronounced source memory signatures for the composition and temperature are predicted. Response times obtained from the formulation are shown to give a response consistent with previously published neutral composition data from AE-C for the February 1974 storm when an ap dependent heat source is employed.

Porter, H. S.↗
DOE OSTI2025

Direct Imaging of Hydrogen‐Driven Dislocation and Strain Field Evolution in a Stainless Steel Grain

Hydrogen embrittlement (HE) poses a significant challenge to the durability of materials used in hydrogen production and utilization. Disentangling the competing nanoscale mechanisms driving HE often relies on simulations and electron-transparent sample techniques, limiting experimental insights into hydrogen-induced dislocation behavior in bulk materials. This study employs in situ Bragg coherent X-ray diffraction imaging to track three-dimensional (3D) dislocation and strain field evolution during hydrogen charging in a bulk grain of austenitic 316 stainless steel. Tracking a single dislocation reveals hydrogen-enhanced mobility and relaxation, consistent with dislocation dynamics simulations. Subsequent observations reveal dislocation unpinning and climb processes, likely driven by osmotic forces. Additionally, nanoscale strain analysis around the dislocation core directly measures hydrogen-induced elastic shielding. These findings experimentally validate theoretical predictions and offer mechanistic insights into hydrogen-driven dislocation behavior. The quantified nanoscale phenomena serve as critical inputs for multiscale modeling frameworks to predict bulk material responses and accelerate the development of HE-resistant alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Di-Higgs Signatures in Neutral Naturalness

The Higgs boson was the last fundamental piece of the Standard Model to be experimentally confirmed. LHC is embarked in a quest to probe the possibility that this particle provides a portal to new physics. One front of this quest consists in measuring the interactions of the Higgs with itself and with other SM particles to a high precision. In a more exotic front, the LHC is searching for the possibility that a pair of Higgses (HH) is the evidence of a new resonance. Such resonances are predicted in models with extended Higgs sectors, extra dimensions, and in models with exotic bound states. In this paper we show how scalar quirks in Folded Supersymmetry can give rise to HH resonances. We point out a viable sector of the parameter space in which HH is the dominant decay channel for these {\it squirkonium} bound states. We found that future runs of the LHC could discover HH resonances in the range of 0.5 - 1.6 TeV under reasonable assumptions. Furthermore, for a given mass and width of the HH signal, the model predicts the branching ratio of the subsequent decay modes of the heavy resonance. Finding the extra decay modes in the predicted pattern can serve as a smoking gun to confirm the model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Graph theory inspired anomaly detection at the LHC

Designing model-independent anomaly detection algorithms for analyzing LHC data remains a central challenge in the search for new physics, due to the high dimensionality of collider events. In this work, we develop a graph autoencoder as an unsupervised, model-agnostic tool for anomaly detection, using the LHC Olympics dataset as a benchmark. By representing jet constituents as a graph, we introduce a method to systematically control the information available to the model through sparse graph constructions that serve as physically motivated inductive biases. Specifically, (1) we construct graph autoencoders based on locally rigid Laman graphs and globally rigid unique graphs, and (2) we explore the clustering of jet constituents into subjets to interpolate between high- and low-level input representations. We obtain the best performance, measured in terms of the Significance Improvement Characteristic curve for an intermediate level of subjet clustering and certain sparse unique graph constructions. We further investigate the role of graph connectivity in jet classification tasks. Our results demonstrate the potential of leveraging graph-theoretic insights to refine and increase the interpretability of machine learning tools for collider experiments.

Automation↗