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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

PFLOTRAN modeling data and scripts associated with “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the publication “Refining the Hydrogeologic Framework of a Large River Corridor Model Using Waterborne Transient Electromagnetics” submitted to Water Resources Research (Terry et al. 2025). The data package contains the groundwater modeling dataset from PFLOTRAN software. It includes the python script for mesh generation, boundary condition setting, PFLOTRAN input deck formation and postprocessing. It couples groundwater flow and species transport for Hanford Reach river corridor and pipelines the model generation and processing. This model can be used to easily generate the model and analysis for Hanford site. It can also be adjusted to other hydrologic area with ease. For details on how to navigate data packages generated by this project, see https://data.ess-dive.lbl.gov/portals/PNNLRiverCorridorSFA/About. The data package consists of 6 folders: (1) “data” contains all necessary data as input and intermediate data for processing; (2) “mesh” contains all mesh related files to generate mesh in Hanford Reach river corridor; (3) “model_run” contains the generated script for PFLOTRAN modeling; (4) “notebooks” contains all the Python script to generate the model; (5) “output” contains all the output from the computation; (6) “postprocessing” contains the Python script to generate scientific figure for manuscript. All files are .csv (comma-separated values), .h5 (HDF5 format), .in (input files), .ipynb (Jupyter notebooks), .p (Python pickle), .png (images), .PNG (images), .py (Python scripts), .pyc (Python bytecode), .r (R scripts), .sh (shell scripts), .txt (text files), .vtu (3D mesh/visualization format), .xz (compressed archive), or .zip (compressed archive).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Non-LWR Regulatory Framework Modernization- Fiscal Year 2024

This report provides an end-of-year summary that reflects the progress and status of Idaho National Laboratory’s (INL’s) activities concerning the development of an advanced-reactor regulatory framework and its implementation in the United States (U.S.). The report also provides recommendations for work to be performed in Fiscal Year (FY)-25 and beyond. This work was completed in FY-24 and was supported by the U.S. Department of Energy (DOE) Regulatory Development sub-program. These activities are managed by INL on behalf of DOE.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Resilient Communities, Maryland (RCM): A Framework for Community-Driven Energy Resilience (Final Technical Report)

The Resilient Communities, Maryland (RCM) project integrates community-based participatory research (CBPR) approaches into energy resilience planning. The combination of qualitative, community-driven data and quantitative utility data improves both the effectiveness and efficiency of assessing the impacts of disruptions to energy infrastructure. Centered around a metric of critical services access, RCM created a repeatable framework for evaluating and modeling energy resilience in communities and promoted community engagement, resulting in more equitable stakeholder participation and improved decision-making processes for siting infrastructure to improve community energy resilience.

14 SOLAR ENERGY↗
DOE OSTI2024

Non-LWR Regulatory Framework Modernization

This report provides an end-of-year summary that reflects the progress and status of Idaho National Laboratory’s (INL) activities concerning the development of advanced reactor (AR) regulatory framework and its implementation in the United States (U.S.). The report also provides recommendations for work to be performed in Fiscal Year 2025 (FY-25) and beyond. This work was completed in Fiscal Year 2024 (FY-24) and was supported by the U.S. Department of Energy (DOE) Regulatory Development sub-program. These activities are managed by INL on behalf of DOE.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Development of a Computational Framework for Multiphysics Multiphase Species Tracking using NEAMS Tools

This report implements a high-fidelity multiphysics modeling framework using the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program tools to track isotopic species in Molten Salt Reactors (MSRs), with a specific focus on the 91-depletion chain within the Molten Salt Reactor Experiment (MSRE). The model integrates neutronics, thermal-hydraulics, depletion, and thermochemistry to simulate the production, transport, and phase transitions of isotopes under steady-state and transient conditions. The main findings reveal that isotopes such as bromine-91 largely remain in the liquid phase, while others, including krypton-91and yttrium-91, transition to the gas phase, significantly influencing the reactor’s radiological source term. The study also shows that during transients, like a reactivity insertion transient, rapid void formation and the expansion of the liquid-gas interface led to substantial transfers of dissolved isotopes into the gas phase, altering isotope distribution and largely increasing the source term in the off-gas system. Additionally, the research highlights that short-lived isotopes dominate the initial off-gas response during transients, while longer-lived isotopes determine the equilibrium state, underscoring the necessity of dynamic simulations for accurate species tracking and reactor safety analysis. The developed methodology will be applied in the future to the tracking of a larger number of species and introduce other species tracking mechanisms, such as deposition and plating.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

The Cybersecurity Value-at-Risk Framework: Informing Cybersecurity Decisions

The Cybersecurity Value-at-Risk Framework is a tool that can be used by hydropower plant manager to make more educated cybersecurity investments. Users can take a self guided assessment allowing the tools to generate risk, impact and cybersecurity scores and be given risk-based recommendations to enhance decision-making.

CVF↗
DOE OSTI2024

Regulatory Framework Modernization Program

This presentation discusses the work performed/being performed under the DOE Regulatory Development-Regulatory Framework Modernization Area in FY24

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Kinetic Plasma Simulation Capabilities in the MOOSE Framework: Verification of Particle-Particle Collisions

High-fidelity simulations of complex plasma systems allow researchers to gain key insights into and understanding of these systems. To facilitate massively parallel high-fidelity plasma simulations, finite-element-based particle-in-cell capabilities are being developed within the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) based framework called Software for Advanced Large-scale Analysis of MAgnetic confinement for Numerical Design, Engineering & Research (SALAMANDER). While SALAMANDER’s primary objective is modeling edge plasmas and plasma-facing components in fusion devices, the particle-in-cell capabilities being developed are general and will support modeling low-temperature plasmas as well. Previously, collisionless magnetostatic simulation capabilities have been verified with the two-stream and Dorey-Guest-Harris instabilities, and single particle motion. Collisions were implemented using the direct simulation Monte Carlo method, and verification of this capability will be presented here several verification problems: relaxation of a randomly initialized gas to a Maxwellian distribution, Fourier heat flow, and comparison of reaction rates to both analytic calculations and those calculated using a multi-term Boltzmann solver.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Microstructure‐Informed Analysis Framework for Lattice Structures: Guiding Topology‐Material Synergy in Titanium Alloys

In this work we discuss a microstructure‐informed analysis framework for lattice structures that maps the material's microstructural response to guide topology selection and mechanical performance optimization. By coupling geometrical topology with intrinsic material behavior, we demonstrate how anisotropic microstructural response can inform the design of optimized lattice structures. To illustrate this concept, we focus on two distinct classes of titanium alloys: Ti5553 (Ti‐5Al‐5Mo‐5V‐3Cr wt%), which exhibits a predominantly ‐phase microstructure, and Ti64 (Ti‐6Al‐4V wt%), which features a dual‐phase structure. These alloys exhibit markedly different mechanical responses under multiaxial loading in “fully dense” solid form. The strut‐level stress analysis of these alloys reveals how specific microstructural characteristics can guide the selection of appropriate lattice topologies. Two representative lattice configurations, one stretching‐dominated and one bending‐dominated, are evaluated under identical loading conditions to explore how microstructure‐driven design can lead to topology choices that are better suited to accommodate shear or other critical local stress states, thereby enhancing mechanical performance. A strut‐level mechanics‐based analysis is performed to evaluate shear stress distribution and highlight the role of topology‐microstructure synergy and compatibility in determining overall lattice behavior. The findings emphasize the importance of designing structures that are both load‐aware and microstructure‐responsive, enabling more effective material utilization in advanced engineering applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Photocatalytic Semi‐Hydrogenation of Acetylene to Polymer‐Grade Ethylene with Molecular and Metal–Organic Framework Cobaloximes

Abstract The semi‐hydrogenation of acetylene in ethylene‐rich gas streams is a high‐priority industrial chemical reaction for producing polymer‐grade ethylene. Traditional thermocatalytic routes for acetylene reduction to ethylene, despite progress, still require high temperatures and high H 2 consumption, possess relatively low selectivity, and use a noble metal catalyst. Light‐powered strategies are starting to emerge, given that they have the potential to use directly the abundant and sustainable solar irradiation, but are ineffective. Here an efficient, >99.9% selective, visible‐light powered, catalytic conversion of acetylene to ethylene is reported. The catalyst is a homogeneous molecular cobaloxime that operates in tandem with a photosensitizer at room temperature and bypasses the use of non‐environmentally friendly and flammable H 2 gas feed. The reaction proceeds through a cobalt‐hydride intermediate with ≈100% conversion of acetylene under competitive (ethylene co‐feed) conditions after only 50 min, and with no evolution of H 2 or over‐hydrogenation to ethane. The cobaloxime is further incorporated as a linker in a metal–organic framework; the result is a heterogeneous catalyst for the conversion of acetylene under competitive (ethylene co‐feed) conditions that can be recycled up to six times and remains catalytically active for 48 h, before significant loss of performance is observed.

Stone, Aaron E. B. S.↗
DOE OSTI2025

Generalizable Porous Aromatic Framework‐Included Polymer Membranes for Diffusion‐Enhanced Gas Separations

Industrial separation processes account for 10-15% of global energy consumption. Membrane-based processes are less energy-intensive than traditional gas separation technologies; however, enhanced material separation performance and stability for numerous gas mixtures are needed for widespread industrial adoption. This work presents a generalizable strategy for preparing mixed-matrix gas separation membranes exceeding the performance upper bounds of existing polymer membranes for a wide variety of industrial gases. By incorporating robust porous aromatic framework (PAF) particles into various dense commercial polymer matrices, gas diffusivity and solubility can be enhanced. For diverse gas mixtures (e.g., CO2/N2, O2/N2, He/CH4, H2/N2, and C2H4/C2H6), the resulting composite membranes exhibit enhanced gas permeabilities-by as much as 520%-and largely unchanged selectivities even after 6 years of aging under simulated flue gas conditions. These improvements arise from the ultrahigh porosity, excellent chemical compatibility, and unique physicochemical properties of the embedded PAF particles. Functionalizing the PAFs with polyamines also enables composite membranes that achieve among the highest reported performances against plasticization, a common obstacle in commercializing gas separation membranes. Significantly, the PAF-1 particles are readily dispersible in various common membrane casting solvents, suggesting their broader utility as a filler for designing high-performance membranes for many industrial gas separations.

Uliana, Adam A↗
DOE OSTI2025

Molecular Simulation of Functionalized Covalent Organic Framework Membranes for Inorganic Salt Separation

Covalent organic frameworks (COFs) enable molecular-level design of nanochannels for selective separation in pressure-driven membrane processes. Through variation of building blocks and, subsequently, the pore structure and chemistry, membrane performance can be tailored. This study employs nonequilibrium molecular dynamics simulations to theoretically demonstrate the tunable selectivity of COF membranes through a bottom-up functionalization approach. Water and salt transport are evaluated for six β-ketoenamine-linked COFs with varying multilayer thicknesses. For the thinnest multilayer (0.64–0.72 nm), all COFs exhibit low sodium sulfate (Na 2 SO 4 ) rejection (55–66%). However, 20 stacked sheets (6.4–7.2 nm) provide 67–98% rejection, with the sulfonated COF providing the highest Na 2 SO 4 rejection. Analysis of time-resolved ion density profiles reveals that solute rejection is primarily governed by interfacial exclusion arising from pore size and functional group chemistry. Although increasing salt rejection compromises water permeance, the permeance of all COF membranes is at least two orders of magnitude greater than that of a commercially available nanofiltration membrane. Overall, this work guides the rational design of COF membranes for aqueous salt separation.

Nanofiltration↗
DOE OSTI2025

2D Multivariate‐Metal‐Organic Frameworks (2D‐M 2 OF) for High Yield Ammonia Synthesis from Nitrate

Ammonia synthesis from nitrate offers a promising approach for both nitrate removal and nitrogen recycling. In this study, a series of 2D multivariate-metal-organic frameworks (M 2 OFs) is synthesized, incorporating transition metals such as Co, Ni, Mn, and Ag to enhance these processes. These M 2 OFs exhibit remarkable ammonia production performance, with the highest performance achieved using the quaternary structure exceeding a current density of 1 A cm −2 at −0.8 V vs RHE, with an ammonia Faradic efficiency (F.E.) of ≈90%, and a yield rate of 68 mg h −1 cm −2 . Our findings reveal that the synergy among different metal centers in M 2 OFs provides a new efficient reaction pathway for nitrate reduction via surface hydrogen co-adsorption, a mechanism not attainable with single-metal MOFs.

2D-M2OF↗
DOE OSTI2024

Self‐Standing Chiral Covalent Organic Framework Thin Films with Full‐Color Tunable Guest‐Induced Circularly Polarized Luminescence

Abstract Exploring self‐standing chiral covalent organic framework (COF) thin films with controllable circularly polarized luminescence (CPL) is of paramount significance but remains a challenging task. Herein, we demonstrate the first example of self‐standing chiral COF films employing a polymerization‐dispersion‐filtration strategy. Pristine, low‐quality chiral COF films were produced by interfacial polymerization and then re‐dispersed into COF colloidal solutions. Via vacuum assisted assembly, these COF colloids were densely stacked and assembled into self‐standing, pure chiral COF films ( L‐ / D‐ CCOF‐F) that were transparent, smooth, crack‐free and highly crystalline. These films were tunable in thicknesses, areas, and roughness, along with strong diffuse reflectance circular dichroism (DRCD) and cyan CPL signals, showing an intrinsic luminescence asymmetric factor ( g lum ) of ~4.3×10 −3 . Furthermore, these COF films served as host adsorbents to load various achiral organic dye guests through adsorption. The effective chiral transfer and energy transfer between CCOF‐F and achiral fluorescent dyes endowed the dyes with strong chirality and tunable DRCD, resulting in intense, full‐color‐tunable solid‐state CPL. Notably, the ordered arrangement of dye guest molecules within the preferentially oriented chiral pores of CCOF‐F contributed to an amplified | g lum | factor of up to 7.2×10 −2 , which is state‐of‐the‐art for COF‐based CPL materials. This work provides new insights into the design and fabrication of self‐standing chiral COF films, demonstrating their great potential for chiroptical applications.

Tang, Xihao↗
DOE OSTI2024

Multi‐Stage Optimization of Pore Size and Shape in Pore‐Space‐Partitioned Metal–Organic Frameworks for Highly Selective and Sensitive Benzene Capture

Abstract Compared to exploratory development of new structure types, pushing the limits of isoreticular synthesis on a high‐performance MOF platform may have higher probability of achieving targeted properties. Multi‐modular MOF platforms could offer even more opportunities by expanding the scope of isoreticular chemistry. However, navigating isoreticular chemistry towards best properties on a multi‐modular platform is challenging due to multiple interconnected pathways. Here on the multi‐modular pacs (partitioned acs) platform, we demonstrate accessibility to a new regime of pore geometry using two independently adjustable modules (framework‐forming module 1 and pore‐partitioning module 2). A series of new pacs materials have been made. Benzene/cyclohexane selectivity is tuned, progressively, from 4.5 to 15.6 to 195.4 and to 482.5 by pushing the boundary of the pacs platform towards the smallest modules known so far. The exceptional stability of these materials in retaining both porosity and single crystallinity enables single‐crystal diffraction studies of different crystal forms (as‐synthesized, activated, guest‐loaded) that help reveal the mechanistic aspects of adsorption in pacs materials.

Chen, Yichong↗
DOE OSTI2025

Isoreticular Tolerance and Phase Selection in the Synthesis of Multi‐Module Metal–Organic Frameworks for Gas Separation and Electrocatalytic OER

Abstract Although metal–organic frameworks are coordination‐driven assemblies, the structural prediction and design using metal‐ligand interactions can be unreliable due to other competing interactions. Leveraging non‐coordination interactions to develop porous assemblies could enable new materials and applications. Here, we use a multi‐module MOF system to explore important and pervasive impact of ligand‐ligand interactions on metal‐ligand as well as ligand‐ligand co‐assembly process. It is found that ligand‐ligand interactions play critical roles on the scope or breakdown of isoreticular chemistry. With cooperative di‐ and tri‐topic ligands, a family of Ni‐MOFs has been synthesized in various structure types including partitioned MIL‐88‐acs ( pacs ), interrupted pacs (i‐ pacs ), and UMCM‐1‐muo. A new type of isoreticular chemistry on the muo platform is established between two drastically different chemical systems. The gas sorption and electrocatalytic studies were performed that reveal excellent performance such as high C 2 H 2 /CO 2 selectivity of 21.8 and high C 2 H 2 uptake capacity of 114.5 cm 3 /g at 298 K and 1 bar.

Xiao, Yuchen [Department of Chemistry University o↗
DOE OSTI2025

Tubular Nanostructures from Large‐Pore 2D Covalent Organic Frameworks

Abstract The synthesis of a wavy mesoporous 2D covalent organic framework (COF) with a 6‐nm hexagonal pore lattice ( Joa‐COF‐1 ) is reported. This has been achieved by the synthesis of a terpyrenyl linker of approximately 2.7 nm in length and its subsequent condensation with a 3‐connected non‐planar cata‐hexabenzocoronene. Joa‐COF‐1 exists as non‐covalent tubular domains composed of π‐stacked 4 to 5 pores in 2D COF sections that can be separated by mild sonication, resulting in a family of tubular COF nanostructures that combine a 1D morphology with accessible mesopores.

Almarza, Joaquín [POLYMAT University of the Basque↗