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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Off-gas capture: a promising strategy for removal and recovery of toxic bioproducts in aerobic fermentation

In many bioprocesses, maximum achievable titers are limited below economically viable levels by toxic accumulation of the primary end-product. To combat end-product inhibition, a variety of in situ product removal technologies have been developed to selectively remove or partition toxic bioproducts, thereby prolonging fermentation and improving overall process efficiency. Use of an in situ organic overlay to partition toxic hydrophobic products is a commonly employed approach, but this technique occupies valuable space in the fermentor, imposes replacement costs for unrecovered solvent, and increases downstream separation due to formation of stable emulsions. In addition, for many volatile hydrophobic products produced under aerobic conditions—including medium-chain alcohols, esters, monoterpenes, and other aviation fuel precursors—a significant fraction of the product is volatilized to the fermentor off-gas and must be recovered separately to maximize product yield. To address these challenges, we explore the viability of leveraging existing aeration energy to fully strip and recover volatile products from the fermentor off-gas. We compare two strategies of in situ product removal—liquid–liquid extraction and direct recovery from fermentation off-gas—for the production and recovery of intermediates used to generate isoprene and DMCO (1,4-dimethylcyclooctane), a high-performance jet fuel. We evaluate product toxicity, solvent toxicity, solvent partitioning, and the impact of aeration and internal overlay configurations on product volatilization rates. We then optimize product recovery from fermentor off-gas via condensation in chilled solvent, achieving 84% capture efficiency. In addition to greatly simplifying downstream processing, relying on aeration for product volatilization in the absence of an internal overlay enables continuous removal of toxic fermentation products up to maximum isoprenol titers of 20.4 g/L, the highest reported to date.

isoprene↗
DOE OSTI2021

Electron Cooling With Space-Charge Dominated Proton Beams at IOTA

We describe a new electron cooler being developed for 2.5 MeV protons at the Integrable Optics Test Accelerator (IOTA), which is a highly re-configurable storage ring at Fermilab. This system would enable the study of magnetized electron cooling in the presence of intense space-charge with transverse tune shifts approaching -0.5 as well as highly non-linear focusing optics in the IOTA ring. We present an overview of the design, simulations and hardware to be used for this project.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

ATHENA: Analytical Tool for Heterogeneous Neuromorphic Architectures

The ASC program seeks to use machine learning to improve efficiencies in its stockpile stewardship mission. Moreover, there is a growing market for technologies dedicated to accelerating AI workloads. Many of these emerging architectures promise to provide savings in energy efficiency, area, and latency when compared to traditional CPUs for these types of applications — neuromorphic analog and digital technologies provide both low-power and configurable acceleration of challenging artificial intelligence (AI) algorithms. If designed into a heterogeneous system with other accelerators and conventional compute nodes, these technologies have the potential to augment the capabilities of traditional High Performance Computing (HPC) platforms [5]. This expanded computation space requires not only a new approach to physics simulation, but the ability to evaluate and analyze next-generation architectures specialized for AI/ML workloads in both traditional HPC and embedded ND applications. Developing this capability will enable ASC to understand how this hardware performs in both HPC and ND environments, improve our ability to port our applications, guide the development of computing hardware, and inform vendor interactions, leading them toward solutions that address ASC’s unique requirements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Time-, space-, and molecule-resolved multiple plasma reactive species in complex settings using an innovative approach of cavity ringdown spectroscopy (Project Final Report)

The primary research goal of this 2-year project is to demonstrate the feasibility of an innovative approach to measure reactive plasma species in the most challenging settings: right on the surface of water and under water. We propose to use the Brewster angle-cavity ringdown spextroscopy (BA-CRDS). Research objectives include: 1) Measurements of OH and NO in the plasma gas-phase zone (Z1) using different types of LTP sources including continuous and pulsed plasma jets, sheets, torches, etc. 2) Measurements of OH and NO in the multiphase reaction zones, right on the surface of water (Z2) and under water (Z3). 3) RS formation and loss mechanisms and reaction dynamics in the three zones. 4) Generalization of the proposed system to be configurable with other selected innovative techniques for other LTP parameters; invitation of selected PIs to form a strong collaborative team to pursue the follow-up effort (Category-2).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Barrier penetration in a discrete-basis formalism

The dynamics of a many-particle system are often modeled by mapping the Hamiltonian into a Schrödinger equation. An alternative approach is to solve the Hamiltonian equations directly in a model space of many-body configurations. In a previous paper the numerical convergence of the two approaches was compared with a simplified treatment of the Hamiltonian representation. Here, we extend the comparison to the nonorthogonal model spaces that would be obtained by the generator-coordinate method. With a suitable choice of the collective-variable grid, a configuration-interaction Hamiltonian can reproduce the Schrödinger dynamics very well. Furthermore, the method as implemented here requires that the barrier height is not much larger than the zero-point energy in the collective coordinates of the configurations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

SULI Research Report Paper

The Intelligence and Space Research Group 4 (ISR-4) at the Los Alamos National Laboratory focuses on signal processing and developing space electronics for various national security missions. The Space and Atmospheric Burst Reporting System (SABRS) is a sensing payload designed for nuclear detonation detection. As the sensors from previous payloads become obsolete, the requirement for a novel payload design increases. SABRS Prime is the successor to the previous SABRS payloads and is scheduled for delivery in 2028. As part of the SABRS Prompt Gamma Instrument Interface Board, high frequency signals from silicon photomultiplier tubes need to be split and subsequently transmitted to the Analog to Digital Converter. Prior to developing the Space Grade Instrument Interface Board, evaluation modules with Commercial off-the-shelf (COTS) components are evaluated and tested under rigorous conditions. Verification of power levels and gain specifications are some of the important steps taken during the evaluation stage. Working on the Signal Splitting Board has enabled me to work with various schematic software applications and learn more about the processes behind designing space grade electronic components. In addition, I conducted research on efficiency improvements for space-based power systems. Changes in design approaches were found to be the most significant sources of improvement. Being able to interact with researchers and peers across various scientific disciplines has given me a better insight into my future pursuits. Working in a R&D environment has cemented my decision to work on space applications for Quantum Sensing and pursue a PhD in Electrical Engineering. The SULI internship program at the Los Alamos National Laboratory has helped me develop the skillset of a researcher, understand the rigorous processes behind developing space grade hardware, and improve my critical thinking abilities to support the development of reliable instrumentation for deep space missions.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2025

Dynamical logical qubits in the Bacon-Shor code

The Bacon-Shor code is a quantum error correcting subsystem code composed of weight-2 check operators that admits a single logical qubit, and has distance 𝑑 on a 𝑑×𝑑 square lattice. We show that when viewed as a Floquet code, by choosing an appropriate measurement schedule of the check operators, it can additionally host several dynamical logical qubits. Specifically, we identify a period-4 measurement schedule of the check operators that preserves logical information between the instantaneous stabilizer groups. Such a schedule not only measures the usual stabilizers of the Bacon-Shor code, but also measures and promotes gauge operators of the parent subsystem code to additional temporary stabilizers that protect the dynamical logical qubits against errors. We show that the code distance of these Floquet-Bacon-Shor codes scales as Θ⁢(𝑑/√𝑘) on an 𝑛=𝑑×𝑑 lattice with 𝑘 dynamical logical qubits, along with the logical qubit of the parent subsystem code. Unlike the usual Bacon-Shor code, the Floquet-Bacon-Shor code family introduced here can therefore saturate the subsystem bound 𝑘⁢𝑑=𝑂⁡(𝑛). Moreover, several errors are shown to be self-corrected purely by the measurement schedule itself. This work provides insights into the design space for dynamical codes and expands the known approaches for constructing Floquet codes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry

The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calculations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of π-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of diabatization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully variational uncontracted spin-orbit MRCI, COLUMBUS provides a unique possibility of performing high-level calculations on compounds containing heavy atoms up to lanthanides and actinides. Crucial for carrying out all of these calculations effectively is the availability of an efficient parallel code for the CI step. Configuration spaces of several billion in size now can be treated quite routinely on standard parallel computer clusters. Emerging developments in COLUMBUS, including the all configuration mean energy multiconfiguration self-consistent field method and the graphically contracted function method, promise to allow practically unlimited configuration space dimensions. Spin density based on the GUGA approach, analytic spin-orbit energy gradients, possibilities for local electron correlation MR calculations, development of general interfaces for nonadiabatic dynamics, and MRCI linear vibronic coupling models conclude this overview.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Transformative Materials for High-Efficiency Thermochemical Production of Solar Fuels (Final Report)

Metal oxide-based two-step solar thermochemical (STC) H 2 O and CO 2 -splitting cycles are a promising route to convert solar thermal energy into fuels. The metal oxide materials are reduced at high temperatures (Step 1), and then at low (but still elevated) temperatures, the reduced oxide is used to split H 2 O or CO 2 (Step 2). However, current applications of these cycles are limited by the efficiency of the metal oxide materials. A lower temperature for reduction is desirable, but that brings a concomitant reduction in the driving force for gas splitting. So, designing novel, high-efficiency materials is challenging. Here, we devised and performed a joint computational-experimental project, combined with materials design strategies and high-throughput approaches with the goal to quickly discover and demonstrate novel thermochemical materials with superior properties. Our approach involves an active feedback loop between experimental and computational research. We have use our previously developed materials design map, to efficiently screen results from high-throughput first- principles computation to predict new compositions and subsequently to experimentally study the properties of novel, predicted materials. Experimental measurements of the thermodynamic properties of selected materials serve as a critical benchmark, not only in evaluating the STCH properties of synthesized compounds, but also serving as a validation dataset for computational approaches. We experimentally explored a set of predicted ABO3 perovskites and focus on obtaining high quality thermodynamic properties for validation of computational prediction of enthalpy and entropy of reduction. These thermodynamic quantities play a major role in designing materials with reduced temperatures of reduction but sufficient gas-splitting rates. Finding good validation between experimental and computational data for enthalpies of reduction, we turn to promising ABO3 materials modified by A and B site substitutions, opening an enormous combinatorial space of materials. We use our high-throughput approach to “tune in” the desired solar thermochemical (STC) properties for STC. This vast composition space can only be reasonably explored using the high-throughput approaches, both computational and experimental, of this proposal. Several promising novel oxide materials have been predicted, synthesized, and verified using our materials design approach.

08 HYDROGEN↗
DOE OSTI2020

GaAsP/Si Tandem Solar Cells: Pathway to Low-Cost, High-Efficiency Photovoltaics

Si is the dominant PV technology, now and for the foreseeable future, due to its extensive manufacturing infrastructure, supply chain, feedstock availability, and highly optimized degree of fabrication processes, which altogether has produced an economic scenario where PV electricity generation is often cheaper than conventional fossil based generation. In many places, the overarching goal of grid parity has been achieved, but further improvement in performance-cost metrics are still needed to sustain the continued LCOE reductions needed to not only compete with conventional generation, but displace it on a global scale; a matter of critical importance if we stand any hope of slowing climate change. Nevertheless, single-junction Si PV is already nearing its physical limit, both in performance and cost, and is thus cannot meet these long-term goals alone. To this end, we are working on the development of monolithic III-V/Si tandem solar cells, which improve upon the performance of pure Si by providing enhanced utilization (reduced thermalization) of high-energy photons. This architecture nominally combines the substantial existing knowledge base, manufacturing infrastructure, and low cost of Si PV with the high efficiencies afforded by the well-established multijunction approach — the only proven way to break the single-junction limit. Although the metal-halide perovskite/Si tandem architecture has garnered substantial attention in recent years, serious questions regarding reliability and service lifetime remain, whereas III-V PV has a proven track record, including in the harsh concentrator and space environments. Additionally, there are multiple fabrication approaches to producing III-V/Si tandem cells, but we are focused on monolithic epitaxial integration as it is the most likely to yield the lowest ultimate LCOE in a fully mature, scaled technology. In this work we have produced multiple generations of GaAsP/Si tandem solar cells, demonstrating a more than 10% absolute AM1.5G efficiency improvement within the time frame of the project, including two verified world records. We have done this using industry-standard fabrication methods, showing that this platform can ultimately be manufactured at scale using existing or only slightly upgraded Si and III-V tooling. Our scientific and engineering advances across a range of fundamental and applied areas – III-V/Si heteroepitaxial integration, defect control in metamorphic III-V epitaxy, fundamental materials-oriented solar cell design and modeling methodology, and more – have created clear pathways for continued advances toward the goal of >30% AM1.5G cell efficiency (and >25% module) and will serve to inform the broader research community for well beyond this immediate application. Techno-economic modeling indicates that our approach can indeed meet SunShot/SETO LCOE targets, but as with any “post-Si” technology there are difficult, but not insurmountable barriers, requiring continued focused research and development efforts.

14 SOLAR ENERGY↗
DOE OSTI2023

Incoherent Dynamics of Intense Proton Beams under Electron Cooling

The minimum emittance of ion beams achieved using electron cooling is limited by the heating processes of Intra Beam Scattering and diffusion driven by resonance crossing of particles due to space-charge. We describe a new experiment to explore the intense space-charge regime with a transverse tune shift approaching -0.5 using 2.5~MeV protons at the Integrable Optics Test Accelerator (IOTA) at Fermilab. We also report on the results from PyORBIT simulations incorporating transverse space-charge and electron cooling with emphasis on the incoherent dynamics of the particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Incoherent Dynamics of Intense Proton Beams Under Electron Cooling

The minimum emittance of ion beams achieved using electron cooling is limited by the heating processes of Intra Beam Scattering and diffusion driven by resonance crossing of particles due to space-charge. We describe a new experiment to explore the intense space-charge regime with a transverse tune shift approaching -0.5 using 2.5 MeV protons at the Integrable Optics Test Accelerator (IOTA) at Fermilab. We also report on the results from PyORBIT simulations incorporating transverse space-charge and electron cooling with emphasis on the incoherent dynamics of the particles.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Oscillation-independent probes of nonstandard neutrino interactions from supernovae

Extreme astrophysical environments provide unique laboratories for testing fundamental neutrino interactions. We present the first oscillation-independent astrophysical probe of nonstandard neutrino interactions (NSI), using coincident neutral-current signals across diverse detectors to break degeneracies that have long limited sensitivity reach. Using self-consistent NSI supernova simulations and flavor-independent neutral-current scattering we show that anticorrelated signatures between JUNO liquid scintillator and dark matter detectors such as DARWIN/XLZD, ARGO, or RES-NOVA enable clear discrimination between NSI and flavor-conversion effects. For a Galactic supernova at Betelgeuse distance our approach enables an independent probe of neutrino-quark NSI couplings in parameter space that can reach and extend beyond current terrestrial limits. This multidetector approach enables breaking degeneracies in terrestrial searches and is broadly applicable to a wide range of upcoming experiments, establishing a new principle for testing fundamental interactions with astrophysical data.

Beatty, Angela R. [San Francisco State U.; LBL, Be↗
DOE OSTI2020

CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active spaces of ~20 electrons in ~20 orbitals due to exponential growth in the computational cost. Here, we show that employing the Adaptive Sampling Configuration Interaction (ASCI) method as an approximate Full CI solver in the active space allows CASSCF-like calculations within chemical accuracy (<1 kcal/mol for relative energies) in active spaces with more than ~50 active electrons in ~50 active orbitals, significantly increasing the sizes of systems amenable to accurate multiconfigurational treatment. The main challenge with using any selected CI-based approximate CASSCF is the orbital optimization problem; they tend to exhibit large numbers of local minima in orbital space due to their lack of invariance to active–active rotations (in addition to the local minima that exist in exact CASSCF). We highlight methods that can avoid spurious local extrema as a practical solution to the orbital optimization problem. We employ ASCI-SCF to demonstrate a lack of polyradical character in moderately sized periacenes with up to 52 correlated electrons and compare against heat-bath CI on an iron porphyrin system with more than 40 correlated electrons.

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

Efficient sampling of constrained high-dimensional theoretical spaces with machine learning

Abstract Models of physics beyond the Standard Model often contain a large number of parameters. These form a high-dimensional space that is computationally intractable to fully explore. Experimental results project onto a subspace of parameters that are consistent with those observations, but mapping these constraints to the underlying parameters is also typically intractable. Instead, physicists often resort to scanning small subsets of the full parameter space and testing for experimental consistency. We propose an alternative approach that uses generative models to significantly improve the computational efficiency of sampling high-dimensional parameter spaces. To demonstrate this, we sample the constrained and phenomenological Minimal Supersymmetric Standard Models subject to the requirement that the sampled points are consistent with the measured Higgs boson mass. Our method achieves orders of magnitude improvements in sampling efficiency compared to a brute force search.

Hollingsworth, Jacob↗
DOE OSTI2024

AI/ML-assisted Design of Phosphate Glass and Ceramic Nuclear Waste Forms

Borosilicate glass is the widely accepted waste form for immobilization of high and medium level nuclear wastes. Advances in nuclear energies and new reactor designs require the development of new waste forms. For example, wastes from molten salt reactors and reprocessing of nuclear fuels lead to salt-based wastes that are difficult to be immobilized by conventional borosilicate glasses due to limited solubility and waste loading. In designing new waste forms, machine learning (ML) and artificial intelligence (AI) based approaches are much needed and can be beneficial in enabling a more efficient design in large parameter spaces as compared to traditional Edisonian trial-and-error approaches. Here, we report in this paper the rationale and latest progress of our ML/AI-based design of phosphate-based waste forms.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Close-coupling approach to electron scattering with multielectron targets

Momentum-space close coupling calculations of electron scattering require removal of spurious and unphysical solutions. Here, we demonstrate here that removal of these solutions involve regulator operators that enforce Pauli exclusion selection rules in addition to removing spurious solutions. The form of a regular operator for e-H scattering has already been established, but a general extension to the multielectron case has been elusive. Here we present a general method for scattering on multielectron targets, atoms, or molecules, ensuring that the scattering solutions obey Pauli-exclusion selection rules. The regulator operator is obtained by finding the null space vectors of the 𝑁+1 electrons of the projectile and target atom scattering system. We demonstrate that this general procedure reduces to the e-H result and provide examples for He- and Li-like targets as well as guidance for implementation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Critical Infrastructure Decision-Making under Long-Term Climate Hazard Uncertainty: The Need for an Integrated, Multidisciplinary Approach

U.S. critical infrastructure assets are often designed to operate for decades, and yet long-term planning practices have historically ignored climate change. With the current pace of changing operational conditions and severe weather hazards, research is needed to improve our ability to translate complex, uncertain risk assessment data into actionable inputs to improve decision-making for infrastructure planning. Decisions made today need to explicitly account for climate change – the chronic stressors, the evolution of severe weather events, and the wide-ranging uncertainties. If done well, decision making with climate in mind will result in increased resilience and decreased impacts to our lives, economies, and national security. We present a three-tier approach to create the research products needed in this space: bringing together climate projection data, severe weather event modeling, asset-level impacts, and contextspecific decision constraints and requirements. At each step, it is crucial to capture uncertainties and to communicate those uncertainties to decision-makers. While many components of the necessary research are mature (i.e., climate projection data), there has been little effort to develop proven tools for long-term planning in this space. The combination of chronic and acute stressors, spatial and temporal uncertainties, and interdependencies among infrastructure sectors coalesce into a complex decision space. By applying known methods from decision science and data analysis, we can work to demonstrate the value of an interdisciplinary approach to climate-hazard decision making for longterm infrastructure planning.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗