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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Molten Salt Reactor Experiment Benchmark Evaluation

As one of the six advanced reactor concepts selected by the 2002 Generation IV roadmap as a technology meriting future research, Molten Salt Reactors (MSRs) attracted broad attention and multiple private and public entities are working towards its commercialization. Facing stringent regulatory requirements, validations of computational codes used to calculate and prove the safety characteristics of MSRs play a key role. This project developed the world-first, MSR-related reactor physics benchmark based on a series of zero-power experiments conducted at the Molten Salt Reactor Experiment (MSRE). The benchmark was successfully reviewed by the International Reactor Physics Experiment Evaluation Project (IRPhEP) committee and is available in the IRPhEP handbook starting form the 2019 edition. To benchmark experimental data from the MSRE, a three-dimensional high-fidelity model was developed using the Monte Carlo neutron transport code Serpent 2 and ad-hoc methods have been implemented to account for the unique feature of fuel salt motion. The calculated effective multiplication factor, k eff , for the first criticality experiment, when 235 U was progressively added to the fuel salt in order to achieve criticality with stationary salt and isothermal conditions, was 1.02132 (±3 pcm). The total uncertainty for experimental k eff was estimated to be 420 pcm. The calculated k eff is 2.154% larger than the experimental and benchmark model value, which is approximately five times the benchmark model uncertainty. It is to be noted that, for systems containing large volume of graphite (or other carbonaceous materials), Monte Carlo codes tend to overestimate the keff of the benchmark model by 1% to 2%. The bias is possibly due to uncertainties in the impurity content of the graphite blocks, uncertainty in the neutron capture cross section of carbon or uncertainty in the properties of nuclear-grade graphite. The calculated reactivity coefficient of 235 U concentration (0.2228 ± 0.0014, represented as the change of reactivity over the relative change of 235 U mass in loop) matches well with the experimental value (0.223 ± 0.006), strengthening the confidence on the accurate representation of the fuel salt composition in the MSRE benchmark. Additional reactivity effect calculations, including the control rod bank worth, reactivity effects of fuel circulation and isothermal and fuel temperature coefficients show good agreement with the experimental values (within 1σ) as well.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS2005

International collaboration on Russian spacecraft and the case for free flyer biosatellites

Animal research has been critical to the initiation and progress of space exploration. Animals were the original explorers of "space" two centuries ago and have played a crucial role by demonstrating that the space environment, with precautions, is compatible with human survival. Studies of mammals have yielded much of our knowledge of space physiology. As spaceflights to other planets are anticipated, animal research will continue to be essential to further reveal space physiology and to enable the longer missions. Much of the physiology data collected from space was obtained from the Cosmos (Bion) spaceflights, a series of Russian (Soviet)-International collaborative flights, over a 22 year period, which employed unmanned, free flyer biosatellites. Begun as a Soviet-only program, after the second flight the Russians invited American and other foreign scientists to participate. This program filled the 10 year hiatus between the last US biosatellite and the first animal experiments on the shuttles. Of the 11 flights in the Cosmos program nine of them were international; the flights continued over the years regardless of political differences between the Soviet Union and the Western world. The science evolved from sharing tissues to joint international planning and development, and from rat postmortem tissue analysis to in vivo measurements of a host of monkey physiological parameters during flight. Many types of biological specimens were carried on the modified Vostok spacecraft, but only the mammalian studies are discussed herein. The types of studies done encompass the full range of physiology and have begun to answer "critical" questions of space physiology posed by various ad hoc committees. The studies have not only yielded a prodigious and significant body of data, they have also introduced some new perspectives in physiology. A number of the physiological insights gained are relevant to physiology on Earth. The Cosmos flights also added significantly to flight-related technology, some of which also has application on our planet. In summary, the Cosmos biosatellite flights were extremely productive and of low cost. The Bion vehicles are versatile in that they can be placed into a variety of orbits and altitudes, and can carry radiation sources or other hazardous material which cannot be carried on manned vehicles. With recent advances in sensor, robotic, and data processing technology, future free flyers will be even more productive, and will largely preclude the need to fly animal experiments on manned vehicles. Currently, mammalian researchers do not have access to space for an unknown time, seriously impeding the advancement and understanding of space physiology during long duration missions. Initiation of a new, international program of free flyer biosatellites is critical to our further understanding of space physiology, and essential to continued human exploration of space.

short duration↗
NASA NTRS2001

Determining flexor-tendon repair techniques via soft computing

An SC-based multi-objective decision-making method for determining the optimal flexor-tendon repair technique from experimental and clinical survey data, and with variable circumstances, was presented. Results were compared with those from the Taguchi method. Using the Taguchi method results in the need to perform ad-hoc decisions when the outcomes for individual objectives are contradictory to a particular preference or circumstance, whereas the SC-based multi-objective technique provides a rigorous straightforward computational process in which changing preferences and importance of differing objectives are easily accommodated. Also, adding more objectives is straightforward and easily accomplished. The use of fuzzy-set representations of information categories provides insight into their performance throughout the range of their universe of discourse. The ability of the technique to provide a "best" medical decision given a particular physician, hospital, patient, situation, and other criteria was also demonstrated.

Therapy, Computer-Assisted/methods↗
NASA NTRS2008

Numerically Modeling the Erosion of Lunar Soil by Rocket Exhaust Plumes

In preparation for the Apollo program, Leonard Roberts of the NASA Langley Research Center developed a remarkable analytical theory that predicts the blowing of lunar soil and dust beneath a rocket exhaust plume. Roberts assumed that the erosion rate was determined by the excess shear stress in the gas (the amount of shear stress greater than what causes grains to roll). The acceleration of particles to their final velocity in the gas consumes a portion of the shear stress. The erosion rate continues to increase until the excess shear stress is exactly consumed, thus determining the erosion rate. Roberts calculated the largest and smallest particles that could be eroded based on forces at the particle scale, but the erosion rate equation assumed that only one particle size existed in the soil. He assumed that particle ejection angles were determined entirely by the shape of the terrain, which acts like a ballistic ramp, with the particle aerodynamics being negligible. The predicted erosion rate and the upper limit of particle size appeared to be within an order of magnitude of small-scale terrestrial experiments but could not be tested more quantitatively at the time. The lower limit of particle size and the predictions of ejection angle were not tested. We observed in the Apollo landing videos that the ejection angles of particles streaming out from individual craters were time-varying and correlated to the Lunar Module thrust, thus implying that particle aerodynamics dominate. We modified Roberts theory in two ways. First, we used ad hoc the ejection angles measured in the Apollo landing videos, in lieu of developing a more sophisticated method. Second, we integrated Roberts equations over the lunar-particle size distribution and obtained a compact expression that could be implemented in a numerical code. We also added a material damage model that predicts the number and size of divots which the impinging particles will cause in hardware surrounding the landing rocket. Then, we performed a long-range ballistics analysis for the ejected particulates.

Source record↗
DOE OSTI2022

Effects of local order parameter dependent transport coefficient in diblock copolymers under applied electric fields

In this work, we present an approach for constructing thermodynamically consistent time-dependent models relevant to thin films of diblock copolymers in applied electric fields. The approach is based on the principles of linear irreversible thermodynamics, and, in this work, it is applied to study the effects of electric fields on thin films of incompressible diblock copolymers. Enforcement of local incompressibility constraint at all times leads to a local order parameter dependent transport coefficient in the model for the diblock copolymers. The dependence of the transport coefficient on the local order parameter is used to relate it with the diffusion constant of Rouse chains and leads to sensitivity of the model to initial conditions. In addition, transient behavior is found to be affected when compared with an ad hoc model assuming a constant transport coefficient. Numerical results such as electric field induced alignment of lamellae domains due to the field are found to be in qualitative agreement with experiments. This approach opens up a systematic way of developing kinetic models for simulating effects of electrolytes added to thin films containing diblock copolymers in the presence of applied electric fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Projector-Free Capped-Fragment Scheme within Density Functional Embedding Theory for Covalent and Ionic Compounds

Quantum-mechanics-(QM)-based simulations now routinely aid in understanding and even discovering new chemistries involving molecules and materials exhibiting desired functionalities. Ab initio correlated wavefunction (CW) theories systematically improve QM methods, with many exhibiting high accuracy. However, execution of CW methods requires expensive computations that typically scale poorly with system size. Divide-and-conquer approaches partition large systems into smaller fragments; a lower level of theory treats fragment interactions while a preferred higher level of theory describes the important fragment. These methods offer ways to incorporate CWs into chemical simulations of large systems, e.g., biomolecules, surfaces, large inorganic clusters, bulk crystals, etc. Here we propose a partitioning protocol that utilizes capping atoms to saturate severed covalent bonds at fragment interfaces and density functional embedding theory (DFET) to describe fragment interactions. The capping groups in each fragment provide an ad-hoc potential that approximates the effects of the environment. An embedding potential optimized via DFET then serves as an augmentation of the capping group to simulate the effects of the environment. We concurrently use an auxiliary fragment (a separate system comprised of only the combined capping groups) to account for, and thereby correct, the electron density contributions of all the capping groups added to all of the fragments. This method depends only on the capped-subsystem and auxiliary-fragment electron densities, forgoing, as with the original DFET developed for metallic systems, orbital-based projector approaches that determine a nonlocal action of the embedding potential onto the fragment electrons. By using an auxiliary fragment, the method maintains a purely electron-density-dependent embedding potential, substantially lessening the cost and leading to simpler implementation. In this work, we demonstrate the utility of our capped-DFET and ensuing capped embedded CW method in two contrasting systems, namely, an organic molecule and an ionic metal oxide cluster.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A protocol for calculating basal melt rates in the ISMIP6 Antarctic ice sheet projections

Climate model projections have previously been used to compute ice shelf basal melt rates in ice sheet models, but the strategies employed – e.g., ocean input, parameterization, calibration technique, and corrections – have varied widely and are often ad hoc. Here, a methodology is proposed for the calculation of circum-Antarctic basal melt rates for floating ice, based on climate models, that is suitable for ISMIP6, the Ice Sheet Model Intercomparison Project for CMIP6 (6th Coupled Model Intercomparison Project). The past and future evolution of ocean temperature and salinity is derived from a climate model by estimating anomalies with respect to the modern day, which are added to a present-day climatology constructed from existing observational datasets. Temperature and salinity are extrapolated to any position potentially occupied by a simulated ice shelf. A simple formulation is proposed for a basal melt parameterization in ISMIP6, constrained by the observed temperature climatology, with a quadratic dependency on either the nonlocal or local thermal forcing. Two calibration methods are proposed: (1) based on the mean Antarctic melt rate (MeanAnt) and (2) based on melt rates near Pine Island's deep grounding line (PIGL). Future Antarctic mean melt rates are an order of magnitude greater in PIGL than in MeanAnt. The PIGL calibration and the local parameterization result in more realistic melt rates near grounding lines. PIGL is also more consistent with observations of interannual melt rate variability underneath Pine Island and Dotson ice shelves. This work stresses the need for more physics and less calibration in the parameterizations and for more observations of hydrographic properties and melt rates at interannual and decadal timescales.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2024

Generating Dominating Sets Using Locally Defined Centrality Measures

The dominating set problem has many practical applications but is well-known to be NP-hard. Therefore, there is a need for efficient heuristic algorithms, especially in applications such as ad hoc wireless networks. Most distributed algorithms proposed in the literature assume that each node has knowledge of the network structure. We propose a distributed heuristic algorithm that uses two rounds of communication, and where each node has only local information, both in terms of network structure and dominating set assignment. First, each node calculates a local centrality measure to determine whether it is part of the dominating set D. The second round guarantees D is a dominating set by adding any non-dominated nodes. We compare several centrality measures and show that the Shapley centrality, derived from the Shapley value in game theory, is theoretically motivated and performs well in practice on several synthetic and real-world networks.

Network↗
DOE OSTI2021

Assessing data change in scientific datasets

Summary Scientific datasets are growing rapidly and becoming critical to next‐generation scientific discoveries. The validity of scientific results relies on the quality of data used and data are often subject to change, for example, due to observation additions, quality assessments, or processing software updates. The effects of data change are not well understood and difficult to predict. Datasets are often repeatedly updated and recomputing derived data products quickly becomes time consuming and resource intensive and may in some cases not even be necessary, thus delaying scientific advance. Despite its importance, there is a lack of systematic approaches for best comparing data versions to quantify the changes, and ad‐hoc or manual processes are commonly used. In this article, we propose a novel hierarchical approach for analyzing data changes, including real‐time (online) and offline analyses. We employ a variety of fast‐to‐compute numerical analyses, graphical data change representations, and more resource‐intensive recomputations of a subset of the data product. We illustrate the application of our approach using three scientific diverse use cases, namely, satellite, cosmological, and x‐ray data. The results show that a variety of data change metrics should be employed to enable a comprehensive representation and qualitative evaluation of data changes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Quantifying uncertainty in Pareto estimates of global lake area

Abstract Size is a critical factor determining the rate and occurrence of specific lake processes such as carbon sequestration and greenhouse gas emissions and emerging evidence suggests that small lakes in particular have particularly large CO 2 flux rates. Because we do not have a complete census of all lakes, upscaling estimates of such processes to small lakes at broad spatial scales requires the use of lake size‐abundance distributions rather than empirical measurements of area. Existing lake census efforts are incomplete such that as lakes become smaller, they are more likely to be omitted either because they are too small to be resolved from remote sensing products or because of limited ground surveying effort (i.e., “censoring” of small lakes relative to large lakes). The present study explores one potential shortcoming of prior approaches estimating global lake area using lake size‐abundance distributions. Namely, that these prior approaches rely on frequentist curve fitting techniques combined with an ad‐hoc cutoff determination strategy (visual inspection to determine a likely censoring point). This yields an over‐exact lake area estimate that is typically reported with no uncertainty bounds. I show how these shortcomings can be addressed with a Bayesian model that produces larger estimates of lake area uncertainty relative to the typical approach. When used as part of a sensitivity analysis, such an approach has the potential to enable more robust intercomparisons among studies of aquatic processes upscaling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Quantum Theory of Surface Lattice Resonances

The collective interactions of nanoparticles arranged in periodic structures give rise to high‐ in‐plane diffractive modes known as surface lattice resonances. Although these resonances and their broader implications have been extensively studied within the framework of classical electrodynamics and linear response theory, a quantum optical theory capable of describing the dynamics of these structures, especially in the presence of material nonlinearities beyond ad hoc few‐mode approximations, is largely missing. To this end, we consider a lattice of metallic nanoparticles coupled to the electromagnetic field and derive the quantum input–output relations within the electric dipole approximation. As applications, we analyze coupling between the nanoparticle array and external quantum emitters, and show how the formalism extends to molecular optomechanics, where the high ‐factors of SLRs enable coupling to collective vibrational modes. We further consider arrays composed of saturable excitonic emitters, demonstrating how emitter nonlinearities can be used to switch the SLR condition between electronic transitions. Using a perturbative approach that accounts for population dynamics, we show how these effects can be probed in pump–probe experiments and give rise to nonlinear phase‐matching phenomena. Our work provides a microscopic framework for modeling SLRs interacting with quantum emitters without phenomenological descriptions of the electromagnetic environment.

molecular optomechanics↗
DOE OSTI2021

An analysis of Bayesian estimates for missing higher orders in perturbative calculations

With current high precision collider data, the reliable estimation of theoretical uncertainties due to missing higher orders (MHOs) in perturbation theory has become a pressing issue for collider phenomenology. Traditionally, the size of the MHOs is estimated through scale variation, a simple but ad hoc method without probabilistic interpretation. Bayesian approaches provide a compelling alternative to estimate the size of the MHOs, but it is not clear how to interpret the perturbative scales, like the factorisation and renormalisation scales, in a Bayesian framework. Recently, it was proposed that the scales can be incorporated as hidden parameters into a Bayesian model. In this paper, we thoroughly scrutinise Bayesian approaches to MHO estimation and systematically study the performance of different models on an extensive set of high-order calculations. We extend the framework in two significant ways. First, we define a new model that allows for asymmetric probability distributions. Second, we introduce a prescription to incorporate information on perturbative scales without interpreting them as hidden model parameters. We clarify how the two scale prescriptions bias the result towards specific scale choice, and we discuss and compare different Bayesian MHO estimates among themselves and to the traditional scale variation approach. Finally, we provide a practical prescription of how existing perturbative results at the standard scale variation points can be converted to 68%/95% credibility intervals in the Bayesian approach using the new public code MiHO.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Baryon Anticorrelations in PYTHIA

Abstract We present a computational investigation of a problem of hadron collisions from recent years, that of baryon anticorrelations. This is an experimental dearth of baryons near other baryons in phase space, not seen upon examining numerical Monte Carlo simulations. We have addressed one of the best known Monte Carlo codes, , to see what baryon (anti)correlations it produces, where they are originated at the string-fragmentation level in the underlying Lund model, and what simple modifications could lead to better agreement with data. We propose two ad-hoc alterations of the fragmentation code, a “one-baryon” and an “always-baryon” policies that qualitatively reproduce the data behaviour, i.e anticorrelation, and suggest that lacking Pauli-principle induced corrections at the quark level could be the culprit behind the current disagreement between computations and experiment.

Physics↗
DOE OSTI2023

Separation of protactinium from uranium-niobium alloys for 231 Pa– 235 U radiochronometry in nuclear forensic investigations

The isolation and purification of protactinium from uranium materials is essential for 231 Pa– 235 U radiochronometry, but separating Pa from uranium-niobium alloys, a common material in the nuclear fuel cycle, is challenging due to the chemical similarity of Pa and Nb. Here, in this work, we present three resin chromatography separation techniques for isolating Pa from U and Nb which were independently developed by three different laboratories through ad hoc adaptations of standard operating procedures. Our results underscore the need for and value of purification methods suitable for a diversity of uranium-based materials to ensure the operational readiness of nuclear forensics laboratories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Tool-workpiece stick-slip conditions and their effects on torque and heat generation rate in the friction stir welding

Friction stir welding (FSW) has found increased applications in automotive and aerospace industries due to its advantages of solid-state bonding, no fusion and melting, and versatility in various working conditions and material combinations. However, the relationship among processing parameters, material properties, and bonding extent and fidelity remains largely empirical, primarily because of the lack of the mechanistic understanding of the tool-workpiece frictional behavior that affects our subsequent understanding of microstructural evolution and interface bonding formation. While the tool-workpiece stick-slip condition is believed to dictate the resulting torque and heat generation rate during the welding process, it remains rare and elusive to conduct a quantitative experimental measurement of such interfacial field. On the other hand, numerical simulations based on Computational Fluid Dynamics (CFD) rely on ad hoc assumptions of interfacial pressure and shear-stress conditions, but predictions can only be validated via the medium- and far-range temperature field which is known to be insensitive to the interfacial frictional behavior. This work first presents a comparison among two CFD-based simulation methodologies and the Coupled Eulerian Lagrangian (CEL) model in finite element method, the last of which uses the Coulomb friction so that the stick-slip is naturally developed. Based on the Hill-Bower similarity relationship in the contact analysis, an analytical model is developed here to prove why a constant stick-slip fraction will be developed in the steady state, to correlate the stick-slip fraction to processing parameters such as the tool spin rate, and further to derive dimensionless functions for torque and heat-generation-rate predictions. Pros and cons of various numerical approaches in predicting stick-slip are discussed, and our analytical model has been found to agree well with our numerical simulation and literature experimental results. These analyses provide the critical strain-rate and temperature fields that are needed for the bonding analysis in our future work.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Design and optimization of supersonic turbines for detonation combustors

Detonation-based engines offer a potential surge in efficiency for compact thermal power systems. However, these cycles require ad-hoc components adapted to the high outlet velocity from the detonation combustors. This paper presents the design methodology of turbine stages suitable for supersonic inlet conditions and provides a detailed analysis of optimized turbine geometries. A reduced-order solver examines the supersonic blade rows’ functional design space, quantifies the turbine’s non-isentropic performance, and budgets the turbine loss for different optimized leading-edge designs and chord to pitch ratios. The shock-wave interactions were identified as the predominant contributor to turbine losses, and optimal pitch-chord ratios were determined for various inlet Mach numbers. Finally, with this tool, the specific-power output for a wide range of design configurations was computed; and the metal angle that ensures flow starting and maximizes power extraction was calculated. The detailed numerical study describes the flow interactions in a supersonic turbine and offers new correlations to guide the design of future supersonic turbines.

42 ENGINEERING↗
DOE OSTI2020

Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations

Predictive Molecular Dynamics simulations of thermal transport require forcefields that can simultaneously reproduce several structural, thermodynamic and vibrational properties of materials like lattice constants, phonon density of states, and specific heat. This requires a multi-objective optimization approach for forcefield parameterization. Existing methodologies for forcefield parameterization use ad-hoc and empirical weighting schemes to convert this into a single-objective optimization problem. Here, we provide and describe software to perform multi-objective optimization of Stillinger–Weber forcefields (SWFF) for two-dimensional layered materials using the recently developed 3rd generation non-dominated sorting genetic algorithm (NSGA-III). NSGA-III converges to the set of optimal forcefields lying on the Pareto front in the multi-dimensional objective space. This set of forcefields is used for uncertainty quantification of computed thermal conductivity due to variability in the forcefield parameters. We demonstrate this new optimization scheme by constructing a SWFF for a representative two-dimensional material, 2H-MoSe 2 and quantifying the uncertainty in their computed thermal conductivity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A higher-order finite-element implementation of the nonlinear Fokker–Planck collision operator for charged particle collisions in a low density plasma

Collisions between particles in a low density plasma are described by the Fokker–Planck collision operator. In applications, this nonlinear integro-differential operator is often approximated by linearised or ad-hoc model operators due to computational cost and complexity. In this work, we present an implementation of the nonlinear Fokker–Planck collision operator written in terms of Rosenbluth potentials in the Rosenbluth–MacDonald–Judd (RMJ) form. The Rosenbluth potentials may be obtained either by direct integration or by solving partial differential equations (PDEs) similar to Poisson's equation: we optimise for performance and scalability by using sparse matrices to solve the relevant PDEs. We represent the distribution function using a tensor-product continuous-Galerkin finite-element representation and we derive and describe the implementation of the weak form of the collision operator. We present tests demonstrating a successful implementation using an explicit time integrator and we comment on the speed and accuracy of the operator. Finally, we speculate on the potential for applications in the current and next generation of kinetic plasma models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗