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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Collision Tracking in OpenMC: Methods and Applications in Neutron Noise, Neutron Imaging, Time-of-Flight, and Multiplicity Counting

We present the development and application of a collision tracking feature within the OpenMC Monte Carlo particle transport code, designed for diverse applications such as neutron spectroscopy, scatter camera system, neutron noise, and multiplicity counting simulations. This feature enables the tracking of individual particle collisions, with potential applications in nuclear nonproliferation, reactor physics, and nuclear security. Additionally, the feature holds potential for the calibration of neutron detectors, specifically in converting light output into energy deposited within the detectors. The implementation consists of a set of filters—such as reaction type, energy, cell, and material—that constrain the set of collisions that are tracked, extensions to the Python API to enable simple input specification, and support for writing either OpenMC’s native HDF5-based format or the Monte Carlo particle list format. This feature was added to the official OpenMC release in version 0.15.3. In this work, the feature will be applied to showcase scenarios such as time-of-flight simulations, scatter-camera imaging for neutron source localization, neutron-noise analysis to extract integral kinetic parameters such as the prompt decay constant α, and multiplicity counting to estimate the mass of special nuclear materials. Ultimately, this feature aims to expand the application scope of open-source Monte Carlo particle transport codes such as OpenMC.

Monte Carlo code↗
DOE OSTI2020

A Standard Operating Procedure for the Inadvertent Discovery of Native American Human Remains and Associated Funerary Objects, Sacred Objects, or Objects of Cultural Patrimony at Los Alamos National Laboratory

Los Alamos National Laboratory (LANL or Laboratory) is one of several national laboratories that support the mission of the United States Department of Energy (DOE), National Nuclear Security Administration (NNSA), Los Alamos Field Office (Field Office). It is located in Los Alamos and Santa Fe Counties, New Mexico. LANL occupies approximately 40 square miles of land owned by the U.S. Government and under the administrative control of DOE/NNSA. Cultural resources management at LANL is the responsibility of the Field Office’s Cultural Resources Program Manager, with the assistance and facilitation of the LANL Environmental Stewardship Group (ES) Cultural Resources Programs (archaeology and historic buildings), which are part of the LANL Environmental Protection and Compliance (EPC) Division. LANL, which is primarily located on the Pajarito Plateau, is extremely rich in cultural resources. Nearly 2,000 archaeological sites have been recorded at LANL, based on the systematic archaeological survey of ~90% of LANL lands. Most of the known sites (~ 85%) date from the Ancestral Pueblo Late Coalition and Classic Periods of around AD 1150 to 1600. The remaining sites date to the Archaic Period (ca. 5500 BC to 600 AD), the Late Developmental and Early Coalition Periods (ca. 900 to 1200), and the Homestead Period (ca. 1890 to 1942).

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Superionic-like diffusion in yttrium dihydride

For the next-generation high temperature microreactors, yttrium dihydride (YH 2 ) is an attractive solid state neutron moderator. Despite a number of recent investigations, the mechanism of hydrogen transport remains poorly understood. Experimental evaluations of diffusivity are inconclusive with large variations in diffusivities and activation energies. In this work, we perform ab initio molecular dynamics (AIMD) simulations on YH 2 for temperatures spanning 300 K to 1200 K. Our main finding is that YH 2 shows a superionic-like behavior with hydrogen atoms hopping from one native site to another above a characteristic temperature of 800 K. This correlated motion results in quasi-one-dimensional string-like displacements that enable the hydrogen atoms to diffuse rapidly. We confirm that the octahedral sites are mostly unoccupied, although channeling through them is the most favored pathway between lattice hops above 800 K. At the highest temperature of 1200 K, the string relaxation time is merely of the order of a few picoseconds, which indicates a liquid-like diffusive behavior. Based on the formation of spontaneous thermal vacancies, an order-disorder crossover temperature T α ~ 800 K is established for YH 2 with an activation energy of 0.83 eV for hydrogen diffusion in the superionic-like state.

Superionic-like Diffusion↗
DOE OSTI2021

Surface-Induced Deprotonation of Thiol Ligands Impacts the Optical Response of CdS Quantum Dots

Cadmium chalcogenide quantum dots (QDs) passivated by thiol-based ligands exhibit several advantages in their applications in lighting, sensing, and imaging technologies. However, their emission is sensitive to thiol concentrations, pH conditions, and temperatures. Using calculations based on the density functional theory, we identify conditions for thiol/thiolate equilibrium at the CdS QD surface that either eliminate or introduce optically inactive hole trap states favoring or disfavoring the emission. Our calculations indicate much weaker interactions between the QD and protonated species (thiols), compared to their deprotonated counterparts (thiolates). Additionally, the surface of CdS QD facilitates the partial deprotonation of thiols, leading to the formation of an additional stable networking conformation where the proton is shared between the ligand and the QD surface. Thiolates strongly reduce the optical intensity of low-energy transitions in CdS QDs, contributing thiolate-localized hole trap states at the QD band gap. However, networking between the thiols and the surface, as well as the presence of native ligands such as primary amines, stabilize such trap states brightening the lowest optical transitions. This explains the increased emission of thiol-passivated QDs at lower concentrations in neutral or acidic solutions. Surface-mediated bias toward deprotonated species and their contribution to optically inactive states also rationalizes irreversible emission quenching and bleaching in the CdSe/CdS QDs exposed to high temperatures or intensive laser pulse.

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

Principles and practice of designing microbial biocatalysts for fuel and chemical production

Abstract The finite nature of fossil fuels and the environmental impact of its use have raised interest in alternate renewable energy sources. Specifically, nonfood carbohydrates, such as lignocellulosic biomass, can be used to produce next generation biofuels, including cellulosic ethanol and other nonethanol fuels like butanol. However, currently there is no native microorganism that can ferment all lignocellulosic sugars to fuel molecules. Thus, research is focused on engineering improved microbial biocatalysts for production of liquid fuels at high productivity, titer, and yield. A clear understanding and application of the basic principles of microbial physiology and biochemistry are crucial to achieve this goal. In this review, we present and discuss the construction of microbial biocatalysts that integrate these principles with ethanol-producing Escherichia coli as an example of metabolic engineering. These principles also apply to fermentation of lignocellulosic sugars to other chemicals that are currently produced from petroleum.

09 BIOMASS FUELS↗
DOE OSTI2026

Drone Flight Data Logs

This dataset represents the open-air tests for the drones when testing different flight scenarios. For some flights we created and tested with a set of onboard sensors. For others we used the native logs for the drones. We recorded relevant conditions for each of the flights to examine environmental issues and weight impacts. We also looked at segmentations of flights to investigate the energy used in each type of flight.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Insights into Native Single-Atom Electrocatalyst Site Structures

Single-atom electrocatalysts consisting of metal atoms embedded in a carbon matrix are promising next-generation catalysts for green hydrogen production and utilization, CO2 reduction, low-temperature CO oxidation, ammonia production, plastic decomposition, and electrochemical energy storage. The origins of activity and stability for the single-atom sites are still debatable, however, because of constrained insights into their local structure resulting from idealized models and experiments derived from a large number of individual sites. Insights into structural variations around single atomic sites are therefore critical for the continued development of these next-generation catalysts. While electron microscopy commonly provides atomic-scale information about these materials, the beam sensitivity of individual sites makes structural determination by conventional low-voltage (60 keV) techniques challenging. Here, we introduce ultralow-voltage electron ptychography, performed at 30 keV, that enables determination of the lattice structure around individual metal sites in a well-defined single-atom electrocatalyst system while essentially eliminating knock-on structural modifications. Pairing these atomic-scale, site-specific measurements with computational methods will broaden our understanding of the activity and stability of these materials, which will accelerate the development of the next generation of catalysts.

Zachman, Michael [ORNL] (ORCID:0000000319101357)↗
DOE OSTI2024

Control And Optimization Modular Modeling Application For Nuclear Deployment

The purpose of the COMMAND code is to provide a flexible, scalable tool for use in developing, integrating, and testing the technologies necessary for achieving autonomous operations of advanced nuclear reactors. The code enables users to efficiently implement custom simulations and experiments by combining key methods from different software modules. These modules are focused on: modeling and simulation tools, such as nuclear simulation tools used for high-fidelity modeling (e.g., Reactor Excursion and Leak Analysis Program [RELAP5-3D] and Monte Carlo N-Particle [MCNP]); machine learning and optimization tools (e.g., anomaly detection and data-driven modeling techniques); advanced control in its digital, high-performance, and supervisory control forms (e.g., proportional integral derivative (PID) control and model predictive control (MPC); and integration with hardware through industrial communication protocols. To ensure flexibility and scalability, COMMAND was designed to be both modular—the software “pieces” all inherit from generic building blocks and can be combined and connected to create complicated simulations—and high performing—designed for parallel processing, enabling simulations and experiments to take advantage of multi-core computers, servers, and nodes. The code is written in the Python programming language due to the language's popularity, active community, and open-source and cross-platform nature. Maintaining consistency with other simulation tools used within the nuclear energy community, users implement simulations and experiments through text input files, which define components, parameters, connections, etc., through lines of text. Given that COMMAND is written in Python, these input files are native Python scripts, and so use the standard Python structure and formatting. This also enables users to take advantage of Python's extensive package library to develop custom capabilities for their specific use cases.

Faber, Jacob [Idaho National Laboratory (INL), Ida↗
DOE OSTI2020

National-Tribal Critical Infrastructure Protection: Collaboration for Extraordinary National Security Benefit

This paper examines national and tribal collaborative opportunities to get ahead of the critical infrastructure insecurity problem. Recommendations are viewed through the lens of the Sandia Labs Tribal Cyber-Energy initiative and national security projects. Recommendations include 1) Collaboratively address national priority and shared challenges to gain faster and better solutions to national priority problems on a smaller yet comprehensive American Indian and Alaskan Native sovereign single-point of authority scale 2) Utilize newer standards-based technologies to provide scalable, capable, and manageable solutions for greatly expanded and connected national critical infrastructures 3) Employ Cyber-Physical-Resilient design preliminary analysis to define concept- to-disposition design requirements for preemptive critical infrastructure risk mitigation and baked-in security; 4) Develop data-centric protection to provide increased information asset protection as data shifts from data-owner operated on-premises infrastructure to virtual service provider data-steward owned and operated off-premises infrastructure; and 5) Balance shared solutions with the National Institute of Science and Technology (NIST) Cybersecurity and Risk Management frameworks, and the System Security Engineering Guidelines. As yet unallocated federal funding would support research, development, the timely application of National-Tribal critical infrastructure protection, and critical infrastructure Cyber disruption response and recovery with extraordinary mutual benefits for the foreseeable future. The Critical Infrastructure Insecurity Problem: Rapid modernization and expansive connectivity are due to advances in Information and Communications Technologies that have sweeping cyber impact across all critical infrastructure sectors. Supervisory Control and Data Acquisition and Industrial Control Systems are particularly impacted as systems long separated from the Internet are now being connected and computerized. Virtualization and mobility create a Data Everywhere-User Anywhere paradigm that has evaporated the enterprise network perimeter. There are multi-front technological challenges at play, where long depended on technologies simply don't scale to current needs resulting in a digital dichotomy of competing old and new standards. New standards-based technologies scale but are not as well-known or as widely deployed, which leaves decision makers, stakeholders, and the workforce in a quandary, caught mid-stream between the technological past and the virtual future. Rapid and expansive cyber threat accompanies disruptive change in connectivity and computational dependencies. A lack of action will exacerbate the problem if new technologies roll out without baked-in security design. The Risk: If National-Tribal CIP collaboration to design in security is not done, then an ongoing state of insufficient bolt-on security and elevated threat exposure will remain for years to come.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Unavoidable multilevel biaxial symmetry breaking in chiral hybrid liquid crystals

Chiral nematic or cholesteric liquid crystals (LCs) are fluid mesophases with long-ranged orientational order featuring a quasilayered periodicity imparted by a helical director configuration but lacking long-range positional order. Doping molecular cholesteric LCs with strongly anisotropic uniaxial colloidal particles adds another level of complexity because of the interplay between weak surface-anchoring boundary conditions and bulk-based elastic distortions near the particle-LC interface. Using cylindrical colloidal disks and rods with different geometric shapes and surface conditions, we demonstrate that these colloidal inclusions generically exhibit biaxial orientational probability distributions which may impart anomalously strong local biaxiality onto the hybrid cholesteric LC structure. Unlike nonchiral hybrid molecular-colloidal LCs, where biaxial order emerges only at critical colloid volume fractions exceeding some uniaxial-biaxial transition value, the orientational probability of the colloidal inclusions immersed in chiral nematic hosts is unambiguously biaxial even at infinite dilution. We demonstrate that the colloids induce local biaxial perturbations within the molecular orientational order of the LC host medium which strongly enhances the weak but native biaxial order of chiral nematic LC induced by the chiral symmetry breaking of the director field. With the help of analytical modeling and computer simulations based on the Landau–de Gennes free energy of the host LC around the colloids, we rationalize the observed multilevel biaxial order and conclude that it is not only unavoidable but also strongly enhanced compared to both achiral hybrid LCs and purely molecular cholesteric LCs.

biaxial liquid crystals↗
DOE OSTI2026

infrastore [SWR-26-077]

Infrastore is time-series storage for energy-systems simulations, backed by HDF5 + SQLite, with Rust, Python, Julia, gRPC, and CLI bindings. It is a Rust library for managing time-series data in power-systems and energy simulations. Numerical arrays are persisted in HDF5, and the metadata associating each array with its owning component lives in SQLite. Identical arrays are stored once and shared through content addressing. It ships native Rust, Python (PyO3), and Julia (C ABI) interfaces, the infrastore command-line tool, and a read-only gRPC server with a Rust client. Documentation: https://natlabrockies.github.io/infrastore/latest/ — start with the Quick Start or the Architecture.

Thom, Daniel [National Laboratory of the Rockies (↗
DOE OSTI2023

Unraveling the convoluted and dynamic interphasial mechanisms on Li metal anode

Accurate understanding of the chemistry of solid-electrolyte interphase (SEI) is key to developing new electrolytes for high-energy batteries using lithium metal (Li-0) anodes(1). SEI is generally believed to be formed by the reactions between Li-0 and electrolyte(2,3). However, our new study shows this is not the whole story. Through synchrotron-based X-ray diffraction and pair distribution function analysis, we reveal a much more convoluted formation mechanism of SEI, which receives considerable contributions from electrolyte, cathode, moisture and native surface species on Li-0, with highly dynamic nature during cycling. Using isotope labelling, we traced the origin of LiH to electrolyte solvent, moisture and a new source: the native surface species (LiOH) on pristine Li-0. When lithium accessibility is very limited as in the case of anode-free cells, LiOH develops into plate-shaped large crystals during cycling. Alternatively, when the lithium source is abundant, as in the case of Li||NMC811 cells, LiOH reacts with Li-0 to form LiH and Li2O. While the desired anion-derived LiF-rich SEI is typically found in the concentrated electrolytes or their derivatives, we found it can also be formed in low-concentration electrolyte via the crosstalk effect, emphasizing the importance of formation cycle protocol and opening up opportunities for low-cost electrolyte development.

Polzin, Bryant J.↗
DOE OSTI2023

Reliable bi-functional nickel-phosphate /TiO2 integration enables stable n-GaAs photoanode for water oxidation under alkaline condition

Abstract Hydrogen is one of the most widely used essential chemicals worldwide, and it is also employed in the production of many other chemicals, especially carbon-free energy fuels produced via photoelectrochemical (PEC) water splitting. At present, gallium arsenide represents the most efficient photoanode material for PEC water oxidation, but it is known to either be anodically photocorroded or photopassivated by native metal oxides in the competitive reaction, limiting efficiency and stability. Here, we report chemically etched GaAs that is decorated with thin titanium dioxide (~30 nm-thick, crystalline) surface passivation layer along with nickel-phosphate (Ni-Pi) cocatalyst as a surface hole-sink layer. The integration of Ni-Pi bifunctional co-catalyst results in a highly efficient GaAs electrode with a ~ 100 mV cathodic shift of the onset potential. In this work, the electrode also has enhanced photostability under 110 h testing for PEC water oxidation at a steady current density J ph > 25 mA·cm −2 . The Et-GaAs/TiO 2 /Ni-Pi║Ni-Pi tandem configuration results in the best unassisted bias-free water splitting device with the highest J ph (~7.6 mA·cm −2 ) and a stable solar-to-hydrogen conversion efficiency of 9.5%.

08 HYDROGEN↗
DOE OSTI2026

Quantifying Membrane Structure and Dynamics during Bioproduct Production in Zymomonas mobilis by Molecular Simulation

The conversion of lignocellulosic biomass into biofuels and bioproducts by microbial biorefineries is central to a sustainable chemical industry. Zymomonas mobilis is one such biorefinery chassis and is resistant to ethanol stress, leading to its use in biomass conversion to biofuels and bioproducts. However, Z. mobilis growth is often inhibited by organic acids, aldehydes, alcohols, ketones, and amides found in biomass hydrolysate. The resulting slow growth inhibits production and as a result drives up the price for the resulting products. One hypothesis is that these molecules interact with or disrupt the bacterial membrane, triggering stress responses and hindering growth. To test this hypothesis at the molecular level, we employ all-atom molecular dynamics (MD) simulations to investigate lignocellulose-derived small molecules and their impact on a biologically relevant Z. mobilis membrane model. Simulations were conducted across a range of inhibitor concentrations from 0 to 2.5 mol %, analyzing key membrane properties such as area per lipid (APL), membrane thickness, lipid-order parameter (−S CH ), lateral diffusion coefficient (D xy ), and permeability coefficient (Pm). From simulation, we observed altered membrane structure and dynamics at these modest small molecule concentrations commonly found in hydrolysates. Generally, the membranes become thinner, with a higher area per lipid and lower-order parameter as the small molecule concentration increases. These trends are stronger for more hydrophobic molecules with greater hydrophobic bulk, as isobutanol, propanol, and propanoic acid showed greater membrane perturbations as the concentration increased compared to other small molecules. Tracking small molecule distributions directly in our equilibrium simulations allows us to determine concentration-dependent free energy profiles for these molecules. While the trends are noisy, generally the barriers to crossing the membrane decrease as the concentration increases, indicating that the membranes become leakier as small molecule concentrations rise. Comparing between native Z. mobilis membranes with hopanoids and membranes sharing the same phospholipid composition but without hopanoids, hopanoids stabilize and order the membrane for smaller molecules to maintain membrane structure but appear insufficient for larger hydrophobic molecules like isobutanol. These findings provide a mechanistic understanding of how small molecules found in biomass degradation streams interact with the Z. mobilis membrane, offering valuable insights for future strain engineering efforts to optimize biofuel and bioproduct synthesis from biomass feedstocks by highlighting limits to small molecule tolerance. This knowledge can guide the modification of membrane composition to develop more robust microbes, thereby improving microbial survival and yields in industrial contexts.

Singh, Nitin Kumar [Michigan State Univ., East Lan↗
DOE OSTI2023

Evolving a New Electron Transfer Pathway for Nitrogen Fixation Uncovers an Electron Bifurcating-Like Enzyme Involved in Anaerobic Aromatic Compound Degradation

There is increasing evidence that protein electron carriers like Fd evolved to form specific partnerships with select electron donors and acceptors to keep native electron transfer pathways insulated from one another. This makes it challenging to integrate a Fd-dependent pathway such as biological nitrogen fixation into non-nitrogen-fixing organisms and provide the high-energy reducing power needed to fix nitrogen.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Engineering isoprenoids production in metabolically versatile microbial host Pseudomonas putida

Abstract With the increasing need for microbial bioproduction to replace petrochemicals, it is critical to develop a new industrial microbial workhorse that improves the conversion of lignocellulosic carbon to biofuels and bioproducts in an economically feasible manner. Pseudomonas putida KT2440 is a promising microbial host due to its capability to grow on a broad range of carbon sources and its high tolerance to xenobiotics. In this study, we engineered P. putida KT2440 to produce isoprenoids, a vast category of compounds that provide routes to many petrochemical replacements. A heterologous mevalonate (MVA) pathway was engineered to produce potential biofuels isoprenol (C 5 ) and epi-isozizaene (C 15 ) for the first time in P. putida . We compared the difference between three different isoprenoid pathways in P. putida on isoprenol production and achieved 104 mg/L of isoprenol production in a batch flask experiment through optimization of the strain. As P. putida can natively consume isoprenol, we investigated how to prevent this self-consumption. We discovered that supplementing l -glutamate in the medium can effectively prevent isoprenol consumption in P. putida and metabolomics analysis showed an insufficient energy availability and an imbalanced redox status during isoprenol degradation. We also showed that the engineered P. putida strain can produce isoprenol using aromatic substrates such as p -coumarate as the sole carbon source, and this result demonstrates that P. putida is a valuable microbial chassis for isoprenoids to achieve sustainable biofuel production from lignocellulosic biomass. Graphical Abstract

09 BIOMASS FUELS↗
DOE OSTI2026

Simulation-Based Validation of An Open-Source, Scalable Framework for Building Energy Management in Small and Medium-Sized Commercial Buildings

Abstract: Small and medium-sized commercial buildings (SMCBs) represent 94% of U.S. commercial buildings but encounter substantial obstacles in adopting Building Energy Management (BEM) systems. Current approaches exhibit fundamental limitations: vendor-specific API platforms restrict interoperability through proprietary ecosystems; commercial automation software demands extensive technical expertise and licensing costs; open-source IoT solutions lack native support for building automation protocols and semantic models. This paper introduces a configuration-driven web interface framework addressing the gap between smart device advancements and accessible BEM software infrastructure for SMCBs. The framework leverages VOLTTRON middleware integrated with an automated converter that processes unified YAML configurations into heterogeneous system files, reducing required configuration artifacts from six separate files to a single unified specification. The system architecture enables vendor-agnostic operation through BACnet and Modbus protocols while supporting semantic building model integration via automated Brick Schema parsing. Configuration-driven interfaces automatically adapt to diverse HVAC types without custom development. Simulation-based validation using BOPTEST demonstrates automatic interface generation between fan coil and hydronic systems, with the automated converter successfully generating all platform-specific outputs from the single YAML input. The result demonstrates the framework's capability to streamline BEM system deployment through reduced configuration complexity. This work bridges simulation capabilities with operational deployment, demonstrating how virtual testbeds validate generalizable software frameworks for real-world building automation.

Chung, Jihoon [ORNL] (ORCID:0000000184880815)↗
DOE OSTI2020

Microscopic Observation of Solid Electrolyte Interphase Bilayer Inversion on Silicon Oxide

Silicon has been investigated in recent years as an alloying anode material to enhance gravimetric energy density in lithium-ion batteries. Although recent developments have suggested that silicon oxides exhibit improved cycling stability over pure Si, the origin of the improved cycling performance is still poorly understood. The initial solid electrolyte interphase (SEI) formation mechanisms on Si wafers with both native oxide and chemically etched thermal oxide coatings are investigated structurally, chemically, and morphologically in the nanoscale. After one electrochemical cycle, microscopy reveals that SEI formed on native SiO x features the typical SEI bilayer structure with a carbon-rich outer SEI layer and an inorganic-rich inner SEI layer. In contrast, the SEI formed on chemically etched thermal oxide shows an inversion in the structure. This work observes distinct initial SEI formation mechanisms on the HF-etched SiO 2 surface, which may be partially responsible for improved cycle life observed in SiO x -based anode materials.

25 ENERGY STORAGE↗