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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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NASA NTRS2016

Tapping the Brake for Entry, Descent, and Landing

A matrix of simulations of hypersonic flow over blunt entry vehicles with steady and pulsing retropropulsion jets is presented. Retropropulsion in the supersonic domain is primarily designed to reduce vehicle velocity directly with thrust. Retropropulsion in the hypersonic domain may enable significant pressure recovery through unsteady, oblique shocks while providing a buffer of reactant gases with relatively low total temperature. Improved pressure recovery, a function of Mach number squared and oblique shock angle, could potentially serve to increase aerodynamic drag in this domain. Pulsing jets are studied to include an additional degree of freedom to search for resonances in an already unsteady flow domain with an objective to maximize the time-averaged drag coefficient. In this paradigm, small jets with minimal footprints of the nozzle exit on the vehicle forebody may be capable of delivering the requisite perturbations to the flow. Simulations are executed assuming inviscid, symmetric flow of a perfect gas to enable a rapid assessment of the parameter space (nozzle geometry, plenum conditions, jet pulse frequency). The pulsed-jet configuration produces moderately larger drag than the constant jet configuration but smaller drag than the jet-off case in this preliminary examination of a single design point. The fundamentals of a new algorithm for this challenging application with time dependent, interacting discontinuities using the feature detection capabilities of Walsh functions are introduced.

Gnoffo, Peter A.↗

NASA NTRS2017

Numerical and Analytical Assessment of a Coupled Rotating Detonation Engine and Turbine Experiment

An analysis is presented of an experimental rig comprising a rotating detonation engine (RDE) with bypass ejector flow coupled to a downstream turbine. The analysis used a validated computational fluid dynamics RDE simulation combined with straightforward algebraic mixing equations for the bypass flow. The objectives of the analysis were to supplement and interpret the necessarily sparse measurements from the rig, and to assess the performance of the RDE itself, which was not instrumented in this installation. The analysis is seen to agree reasonably well with available data. It shows that the RDE is operating in an unusual fashion, with subsonic flow throughout the exhaust plane. The detonation event itself is producing a total pressure rise relative to the pre-detonative pressure; however, the length of the device and the substantial flow restriction at the inlet yield an overall pressure loss. This is not surprising since the objective of the rig test was primarily aimed at investigating RDE/turbine interactions, and not on performance optimization. Furthermore, the RDE was designed for fundamental detonation studies and not performance. Nevertheless, the analysis indicates that with some small alterations to the design, an RDE with an overall pressure rise is possible.

detonation↗

NASA NTRS2017

Numerical and Analytical Assessment of a Coupled Rotating Detonation Engine and Turbine Experiment

An analysis is presented of an experimental rig comprising a rotating detonation engine (RDE) with bypass ejector flow coupled to a downstream turbine. The analysis used a validated computational fluid dynamics RDE simulation combined with straightforward algebraic mixing equations for the bypass flow. The objectives of the analysis were to supplement and interpret the necessarily sparse measurements from the rig, and to assess the performance of the RDE itself, which was not instrumented in this installation. The analysis is seen to agree reasonably well with available data. It shows that the RDE is operating in an unusual fashion, with subsonic flow throughout the exhaust plane. The detonation event itself is producing a total pressure rise relative to the pre-detonative pressure; however, the length of the device and the substantial flow restriction at the inlet yield an overall pressure loss. This is not surprising since the objective of the rig test was primarily aimed at investigating RDE turbine interactions, and not on performance optimization. Furthermore, the RDE was designed for fundamental detonation studies and not performance. Nevertheless, the analysis indicates that with some small alterations to the design, an RDE with an overall pressure rise is possible.

propulsion↗

NASA NTRS2017

Numerical and Analytical Assessment of a Coupled Rotating Detonation Engine and Turbine Experiment

An analysis is presented of an experimental rig comprising a rotating detonation engine (RDE) with bypass flow coupled to a downstream turbine. The analysis used a validated computational fluid dynamics RDE simulation combined with straightforward algebraic mixing equations for the bypass flow. The objectives of the analysis were to supplement and interpret the necessarily sparse measurements from the rig, and to assess the performance of the RDE itself (which was not instrumented in this installation). The analysis is seen to agree reasonably well with available data. It shows that the RDE is operating in an unusual fashion, with subsonic flow throughout the exhaust plane. The detonation event itself is producing a total pressure rise relative to the pre-detonative pressure; however, the length of the device and the substantial flow restriction at the inlet yield an overall pressure loss. This is not surprising since the objective of the rig test was primarily aimed at investigating RDEturbine interactions, and not on performance optimization. Furthermore, the RDE was designed for fundamental detonation studies and not performance. Nevertheless, the analysis indicates that with some small alterations to the design, an RDE with an overall pressure rise is possible.

detonation↗

NASA NTRSDate not supplied

Energetic Particles in Geospace: Origin, Dynamics, and Modeling

This presentation explores the origins and dynamics of energetic particles—specifically solar energetic particles (SEPs) and galactic cosmic rays (GCRs) - within the heliosphere and Earth's magnetosphere. We will discuss the fundamental physical processes governing their transport and acceleration in the heliosphere, including interactions with the solar wind and the interplanetary magnetic field. The penetration of these particles into Earth's magnetosphere is examined, emphasizing how the geomagnetic field influences their propagation across the magnetosphere. Key phenomena such as the temporal trapping of SEPs in geospace, reductions in rigidity cutoff during geomagnetic storms, and the enhancement of atmospheric NOx and HOx concentrations - which affect the ozone balance through catalytic reactions—are discussed. The presentation also outlines contemporary numerical modeling techniques used to simulate SEPs and GCRs, providing insights into their complex behaviors under varying geomagnetic conditions.

solar energetic particles↗

DOE OSTI2024

Interparticle Characterization of Mechanical Biomass Particle-Particle and Particle-Wall Interactions

The biomass materials industry faces significant challenges in managing material variability and its impact on storage and handling systems. Physical properties such as moisture content, particle size, and density fluctuate considerably, leading to operational issues like bridging and ratholing that disrupt material flow. These variations create a complex cascade effect throughout the process chain, affecting transportation, storage, and conversion processes. The economic consequences of this variability manifest in increased operational costs, maintenance requirements, and system downtime. Environmental factors further complicate the situation, as weather conditions and seasonal availability influence material properties and system performance. Engineers employ specialized equipment design, material characterization protocols, and pre-processing steps like size reduction and homogenization to address these challenges. A critical knowledge gap exists between continuous-level constitutive models and particle-scale behavior. This project developed a novel device to quantify interparticle mechanics between biomass particles, measuring friction and adhesion forces between particles and wall materials. The research focused on corn stover and southern pine forest residue, creating a comprehensive database of particle interactions. This breakthrough enables direct application in particle-based computational modeling, advancing the field's understanding of biomass handling characteristics and supporting the development of more reliable and efficient storage and handling systems. The project's outcomes contribute significantly to understanding biomass's mechanical and flow characteristics, particularly how variability at the particle level affects larger-scale handling operations. This knowledge is crucial for engineering feedstock supply systems that consistently meet quality and cost specifications for various conversion processes. The innovative experimental setup developed through this research represents a significant advancement in biomass characterization methodology. Providing precise measurements of particle-level interactions establishes a foundation for more accurate predictive modeling of bulk material behavior. This enhanced understanding of fundamental particle mechanics enables engineers to anticipate better and address handling challenges before they manifest in full-scale operations. This research opens new avenues for optimizing biomass handling systems through data-driven design approaches. The comprehensive database of particle interactions serves as a valuable resource for future research and development efforts, potentially leading to more efficient and cost-effective biomass processing solutions. This advancement in particle-level mechanics could revolutionize how biomass handling systems are designed and operated, contributing to more sustainable and reliable renewable energy production.

09 BIOMASS FUELS↗

DOE OSTI2023

Excitonic Interactions and Mechanism for Ultrafast Interlayer Photoexcited Response in van der Waals Heterostructures

Optical dynamics in van der Waals heterobilayers is of fundamental scientific and practical interest. Based on a time-dependent adiabatic GW approach, we discover a new many-electron (excitonic) channel for converting photoexcited intralayer to interlayer excitations and the associated ultrafast optical responses in heterobilayers, which is conceptually different from the conventional single-particle picture. We find strong electron-hole interactions drive the dynamics and enhance the pump-probe optical responses by an order of magnitude with a rise time of ~3⁢0⁢0 fs in MoSe 2 /WSe 2 heterobilayers, in agreement with experiment.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2019

Probabilistic Modeling of Microbial Metabolic Networks for Integrating Partial Quantitative Knowledge Within the Nitrogen Cycle

Understanding the interactions between microbial communities and their environment sufficiently to predict diversity on the basis of physicochemical parameters is a fundamental pursuit of microbial ecology that still eludes us. However, modeling microbial communities is problematic, because (i) communities are complex, (ii) most descriptions are qualitative, and (iii) quantitative understanding of the way communities interact with their surroundings remains incomplete. One approach to overcoming such complications is the integration of partial qualitative and quantitative descriptions into more complex networks. Here we outline the development of a probabilistic framework, based on Event Transition Graph (ETG) theory, to predict microbial community structure across observed chemical data. Using reverse engineering, we derive probabilities from the ETG that accurately represent observations from experiments and predict putative constraints on communities within dynamic environments. These predictions can feedback into the future development of field experiments by emphasizing the most important functional reactions, and associated microbial strains, required to characterize microbial ecosystems.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1992

Knowledge-based assistance for science visualization and analysis using large distributed databases

Within this decade, the growth in complexity of exploratory data analysis and the sheer volume of space data require new and innovative approaches to support science investigators in achieving their research objectives. To date, there have been numerous efforts addressing the individual issues involved in inter-disciplinary, multi-instrument investigations. However, while successful in small scale, these efforts have not proven to be open and scaleable. This proposal addresses four areas of significant need: scientific visualization and analysis; science data management; interactions in a distributed, heterogeneous environment; and knowledge-based assistance for these functions. The fundamental innovation embedded within this proposal is the integration of three automation technologies, namely, knowledge-based expert systems, science visualization and science data management. This integration is based on the concept called the Data Hub. With the Data Hub concept, NASA will be able to apply a more complete solution to all nodes of a distributed system. Both computation nodes and interactive nodes will be able to effectively and efficiently use the data services (access, retrieval, update, etc.) with a distributed, interdisciplinary information system in a uniform and standard way. This will allow the science investigators to concentrate on their scientific endeavors, rather than to involve themselves in the intricate technical details of the systems and tools required to accomplish their work. Thus, science investigators need not be programmers. The emphasis will be on the definition and prototyping of system elements with sufficient detail to enable data analysis and interpretation leading to publishable scientific results. In addition, the proposed work includes all the required end-to-end components and interfaces to demonstrate the completed concept.

Handley, Thomas H., Jr.↗

NASA NTRS2004

A Massively Parallel Particle Code for Rarefied Ionized and Neutral Gas Flows in Earth and Planetary Atmospheres, Ionospheres and Magnetospheres

Combi, Michael R.↗

NASA NTRS2004

A Massively Parallel Hybrid Dusty-Gasdynamics and Kinetic Direct Simulation Monte Carlo Model for Planetary Applications

In order to understand the global structure, dynamics, and physical and chemical processes occurring in the upper atmospheres, exospheres, and ionospheres of the Earth, the other planets, comets and planetary satellites and their interactions with their outer particles and fields environs, it is often necessary to address the fundamentally non-equilibrium aspects of the physical environment. These are regions where complex chemistry, energetics, and electromagnetic field influences are important. Traditional approaches are based largely on hydrodynamic or magnetohydrodynamic (MHD) formulations and are very important and highly useful. However, these methods often have limitations in rarefied physical regimes where the molecular collision rates and ion gyrofrequencies are small and where interactions with ionospheres and upper neutral atmospheres are important. At the University of Michigan we have an established base of experience and expertise in numerical simulations based on particle codes which address these physical regimes. The Principal Investigator, Dr. Michael Combi, has over 20 years of experience in the development of particle-kinetic and hybrid kinetichydrodynamics models and their direct use in data analysis. He has also worked in ground-based and space-based remote observational work and on spacecraft instrument teams. His research has involved studies of cometary atmospheres and ionospheres and their interaction with the solar wind, the neutral gas clouds escaping from Jupiter s moon Io, the interaction of the atmospheres/ionospheres of Io and Europa with Jupiter s corotating magnetosphere, as well as Earth s ionosphere. This report describes our progress during the year. The contained in section 2 of this report will serve as the basis of a paper describing the method and its application to the cometary coma that will be continued under a research and analysis grant that supports various applications of theoretical comet models to understanding the inner comae of comets (grant NAGS- 13239 from the Planetary Atmospheres program).

Combi, Michael R.↗

DOE OSTI2018

Automated evaluation of quaternary structures from protein crystals

A correct assessment of the quaternary structure of proteins is a fundamental prerequisite to understanding their function, physico-chemical properties and mode of interaction with other proteins. Currently about 90% of structures in the Protein Data Bank are crystal structures, in which the correct quaternary structure is embedded in the crystal lattice among a number of crystal contacts. Computational methods are required to 1) classify all protein-protein contacts in crystal lattices as biologically relevant or crystal contacts and 2) provide an assessment of how the biologically relevant interfaces combine into a biological assembly. In our previous work we addressed the first problem with our EPPIC (Evolutionary Protein Protein Interface Classifier) method. Here, we present our solution to the second problem with a new method that combines the interface classification results with symmetry and topology considerations. The new algorithm enumerates all possible valid assemblies within the crystal using a graph representation of the lattice and predicts the most probable biological unit based on the pairwise interface scoring. Our method achieves 85% precision (ranging from 76% to 90% for different oligomeric types) on a new dataset of 1,481 biological assemblies with consensus of PDB annotations. Although almost the same precision is achieved by PISA, currently the most popular quaternary structure assignment method, we show that, due to the fundamentally different approach to the problem, the two methods are complementary and could be combined to improve biological assembly assignments.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2014

Reconciling BICEP2 and Planck results with right-handed Dirac neutrinos in the fundamental representation of grand unified E{sub 6}

The tensor-to-scalar ratio (r=0.20{sub −0.05}{sup +0.07}) inferred from the excess B-mode power observed by the Background Imaging of Cosmic Extragalactic Polarization (BICEP2) experiment is almost twice as large as the 95% CL upper limits derived from temperature measurements of the WMAP (r<0.13) and Planck (r<0.11) space missions. Very recently, it was suggested that additional relativistic degrees of freedom beyond the three active neutrinos and photons can help to relieve this tension: the data favor an effective number of light neutrino species N{sub eff}=3.86±0.25. Since the BICEP2 ratio implies the energy scale of inflation (V{sub ∗}{sup 1/4}∼2×10{sup 16} GeV) is comparable to the grand unification scale, in this paper we investigate whether we can accommodate the required N{sub eff} with three right-handed (partners of the left-handed standard model) neutrinos living in the fundamental representation of a grand unified exceptional E{sub 6} group. We show that the superweak interactions of these Dirac states (through their coupling to a TeV-scale Z{sup ′} gauge boson) lead to decoupling of right-handed neutrino just above the QCD cross over transition: 175 MeV≲T{sub ν{sub R}{sup dec}}≲250 MeV. For decoupling in this transition region, the contribution of the three right-handed neutrinos to N{sub eff} is suppressed by heating of the left-handed neutrinos (and photons). Consistency (within 1σ) with the favored N{sub eff} is achieved for 4.5 TeV<M{sub Z{sup ′}}<7.5 TeV. The model is fully predictive and can be confronted with future data from LHC14.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1998

Physics of Hard Spheres Experiment (PhaSE) or "Making Jello in Space"

The Physics of Hard Spheres Experiment (PHaSE) is a highly successful experiment that flew aboard two shuttle missions to study the transitions involved in the formation of jellolike colloidal crystals in a microgravity environment. A colloidal suspension, or colloid, consists of fine particles, often having complex interactions, suspended in a liquid. Paint, ink, and milk are examples of colloids found in everyday life. In low Earth orbit, the effective force of gravity is thousands of times less than at the Earth's surface. This provides researchers a way to conduct experiments that cannot be adequately performed in an Earth-gravity environment. In microgravity, colloidal particles freely interact without the complications of settling that occur in normal gravity on Earth. If the particle interactions within these colloidal suspensions could be predicted and accurately modeled, they could provide the key to understanding fundamental problems in condensed matter physics and could help make possible the development of wonderful new "designer" materials. Industries that make semiconductors, electro-optics, ceramics, and composites are just a few that may benefit from this knowledge. Atomic interactions determine the physical properties (e.g., weight, color, and hardness) of ordinary matter. PHaSE uses colloidal suspensions of microscopic solid plastic spheres to model the behavior of atomic interactions. When uniformly sized hard spheres suspended in a fluid reach a certain concentration (volume fraction), the particle-fluid mixture changes from a disordered fluid state, in which the spheres are randomly organized, to an ordered "crystalline" state, in which they are structured periodically. The thermal energy of the spheres causes them to form ordered arrays, analogous to crystals. Seven of the eight PHaSE samples ranged in volume fraction from 0.483 to 0.624 to cover the range of interest, while one sample, having a concentration of 0.019, was included for instrument calibration.

Ling, Jerri S.↗

DOE OSTI2025

Elucidating molecular scale interactions underlying the freezing behavior of salt solutions in silica nanopores

Elucidating the influence of nanoscale confinement on the freezing behavior of salt solutions is of fundamental interest to environmental security and materials science and engineering. Specific structural information such as the coordination environment of ions in confined aqueous medium, effects on the extended hexagonal network of water molecules and their mutual non-bonding interactions in confinement are sparse in the literature along with the change in the dynamical characteristics of water in the presence of ions. To address these knowledge gaps, the current study is focused on investigating the influence of reduced dimensionality arising from nanoscale confinement on the structural evolution of salt solutions on freezing and the associated fluid–surface interactions. In this regard, operando wide-angle X-ray scattering (WAXS) measurements and classical molecular dynamics (MD) simulations are conducted with water and 0.5 M CaCl 2 , MgCl 2 and KCl solutions confined in 4 nm sized SBA-15 silica pores upon cooling from 300 K to 200 K. The freezing point of the salt solutions is depressed to 235 K which is about 10 K lower than that of confined water. The translational dynamics of confined salt solutions indicates shifts in the fragile-to-strong dynamical crossover to a lower temperature compared to pure water. The strong electrostatic attraction between the cations and the surrounding water molecules contributes to the freezing point depression in confined salt solutions. These insights unlock the molecular-scale basis and mechanisms underlying the freezing behavior of confined salt solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Ansatz-Free Hamiltonian Learning with Heisenberg-Limited Scaling

Learning the unknown interactions that govern a quantum system is crucial for quantum information processing, device benchmarking, and quantum sensing. The problem, known as Hamiltonian learning, is well understood under the assumption that interactions are local, but this assumption may not hold for arbitrary Hamiltonians. Previous methods all require high-order inverse polynomial dependency with precision, unable to surpass the standard quantum limit and reach the gold-standard Heisenberg-limited scaling. Whether Heisenberg-limited Hamiltonian learning is possible without prior assumptions about the interaction structures, a challenge we term ansatz-free Hamiltonian learning , remains an open question. In this work, we present a quantum algorithm to learn arbitrary sparse Hamiltonians without any structure constraints using only black-box queries of the system’s real-time evolution and minimal digital controls to attain Heisenberg-limited scaling in estimation error. Our method is also resilient to state-preparation-and-measurement errors, enhancing its practical feasibility. We numerically demonstrate our ansatz-free protocol for learning physical Hamiltonians and validating analog quantum simulations, benchmarking our performance against the state-of-the-art Heisenberg-limited learning approach. Moreover, we establish a fundamental trade-off between total evolution time and quantum control on learning arbitrary interactions, revealing the intrinsic interplay between controllability and total evolution-time complexity for any learning algorithm. These results pave the way for further exploration into Heisenberg-limited Hamiltonian learning in complex quantum systems under minimal assumptions, potentially enabling new benchmarking and verification protocols.

machine learning↗

DOE OSTI2021

Experimental study of three-dimensional CO 2 -water drainage and fracture-matrix interactions in fractured porous media

Estimation of CO 2 storage capacity in fractured porous reservoirs requires a better understanding of the CO 2 -water flow fundamentals in fracture-matrix systems. There are few core-flood experiments on three-dimensional CO 2 -water drainage in a fracture-matrix system, yet none have examined the impacts of the capillary continuity of fractures and fracture-matrix interactions. In this study, twelve drainage experiments were conducted in four fracture-matrix columns, each comprising a vertical stack of a cylindrical rock core, a filter paper serving as an analogue to a horizontal fracture, and a ceramic plate. Here, the core sample was surrounded by open space at the top and circumferential sides to model fractures, allowing for 3-D CO 2 -water drainage in the rock core and displaced water draining across the horizontal fracture. X-ray computed tomography was conducted to visualize the dynamic invasion/drainage processes in four rock core samples showing contrasts in anisotropy, permeability, and heterogeneity. Experimental results show (1) the equilibrium CO 2 saturations in the rock matrix vary from 0.10 to 0.60 at controlled capillary pressures up to 200 kPa, (2) the CO 2 saturations in the matrix increase with water saturation in the horizontal fracture resulting in better capillary continuity for water to drain across the fracture, and (3) the fracture water saturation can be enhanced by the non-uniform fracture capillary pressure and countercurrent flow of CO 2 and water across the fracture-matrix interface. In the case of high fracture water saturation, matrix CO 2 saturation largely depends on matrix anisotropy and heterogeneity. The core-scale experimental results contribute to understand the fracture-matrix interactions and CO 2 storage efficiency in fractured porous media.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Spin–orbit configuration interaction study of spectral properties of PbO

Relativistic calculations of the structural and spectral properties of the PbO molecule can provide fundamental information about the importance of a proper treatment of angular momentum coupling among electrons in order to achieve accurate computational results for spectral properties. Specifically, the nature of these couplings in PbO is expected to be intermediate between the LS- and jj-coupling limits because of its light/heavy element composition. This article reports potential energy curves, transition energies, electric dipole transition moments, permanent dipole moments and spectroscopic constants of PbO calculated using a multireference single plus double excitations spin–orbit configuration interaction approach in the context of relativistic effective core potentials and their concomitant spin–orbit coupling operators. The calculated results are in general agreement with both available experimental results as well as earlier calculations. New values for properties of excited states are also reported. It is noteworthy that certain properties show larger deviations from previous calculations. Furthermore, these deviations are attributed to direct and indirect relativistic effects resulting from diatomic electron–electron angular momentum coupling effects, which are included consistently in the calculations reported herein.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗