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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 OSTI2020

Low Energy Implantation into Transition-Metal Dichalcogenide Monolayers to Form Janus Structures

Atomically-thin two-dimensional (2D) materials face significant energy barriers for synthesis and processing into functional metastable phases such as Janus structures. Here, in this study, the controllable implantation of hyperthermal species from pulsed laser deposition (PLD) plasmas is introduced as a top-down method to compositionally engineer 2D monolayers. The kinetic energies of Se clusters impinging on suspended monolayer WS 2 crystals were controlled in the <10 eV/atom range with in situ plasma diagnostics to determine the thresholds for selective top layer replacement of sulfur by selenium for the formation of high quality WSSe Janus monolayers at low (300 °C) temperatures, and bottom layer replacement for complete conversion to WSe 2 . Atomic-resolution electron microscopy and spectroscopy in tilted geometry confirm the WSSe Janus monolayer. Molecular dynamics simulations reveal that Se clusters implant to form disordered metastable alloy regions, which then recrystallize to form highly ordered structures, opening the door for low-energy implantation by PLD as a novel method to explore the synthesis of 2D Janus layers and alloys of variable composition.

2D materials↗
DOE OSTI2021

Observation of an Intermediate to H 2 Binding in a Metal–Organic Framework

Coordinatively unsaturated metal sites within certain zeolites and metal–organic frameworks can strongly adsorb a wide array of substrates. While many classical examples involve electron-poor metal cations that interact with adsorbates largely through physical interactions, unsaturated electron-rich metal centers housed within porous frameworks can often chemisorb guests amenable to redox activity or covalent bond formation. Despite the promise that materials bearing such sites hold in addressing myriad challenges in gas separations and storage, very few studies have directly interrogated mechanisms of chemisorption at open metal sites within porous frameworks. Here, we show that nondissociative chemisorption of H 2 at the trigonal pyramidal Cu + sites in the metal–organic framework Cu I -MFU- 4 l occurs via the intermediacy of a metastable physisorbed precursor species. In situ powder neutron diffraction experiments enable crystallographic characterization of this intermediate, the first time that this has been accomplished for any material. Evidence for a precursor intermediate is also afforded from temperature-programmed desorption and density functional theory calculations. Here, the activation barrier separating the precursor species from the chemisorbed state is shown to correlate with a change in the Cu + coordination environment that enhances p-backbonding with H 2 . Ultimately, these findings demonstrate that adsorption at framework metal sites does not always follow a concerted pathway and underscore the importance of probing kinetics in the design of next-generation adsorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Graph-theoretical KMC Framework for Calculating Effective Diffusivity in TPBAR Components: Effective Diffusivity of Tritium in α-Zr Grain Boundaries

We report the development of a computer simulation tool based on the Graph-theoretical kinetic Monte Carlo (GT-KMC) approach that can be used to simulate diffusion and derive effective diffusivity of species in complex structures of TPBAR components. The GT-KMC framework was implemented in AKSOME, an on-lattice self-learning kinetic Monte Carlo tool developed at PNNL and was previously used to study solute diffusion in metal alloys. This newly developed tool will be helpful in simulating atom diffusion and extracting their effective diffusivities in grain boundaries and interfaces in various TPBAR components. Once benchmarked, the tool will be used to simulate the diffusion of tritium (hydrogen) along grain boundaries in α-Zr using the activation energy barrier data previously obtained from Density Functional Theory calculations.

36 MATERIALS SCIENCE↗
DOE OSTI2026

All-Polyester Multilayer Plastics (‘All-Polyester MLPs’): A Redesign for Inherently Recyclable Plastics

Multilayer plastics (MLPs) are widely used in modern packaging because they combine multiple functions such as oxygen and moisture barriers, mechanical strength, puncture resistance, and heat sealability into lightweight and cost-effective packaging solutions. These attributes are essential for food, beverage, pharmaceutical, and consumer goods packaging. However, conventional commercial MLPs typically consist of five to twelve layers made from chemically incompatible materials, including polyolefins, polyethylene terephthalate, nylon, ethylene-vinyl alcohol (EVOH), adhesives, and tie layers. This complexity makes MLPs extremely difficult to recycle. As a result, the vast majority of multilayer plastics (MLPs) are disposed of through landfilling or incineration. This disposal pathway perpetuates demand for virgin material production, thereby driving high industrial energy consumption, increasing greenhouse gas (GHG) emissions, and contributing to the long-term accumulation of plastic waste. The scope of work included: (1) Design and fabrication of all-polyester multilayer structures using commercially relevant processing methods; (2) Experimental validation of barrier, mechanical, and sealing performance; (3) Demonstration of both mechanical and chemical recycling pathways; and (4) Comprehensive techno-economic analysis (TEA) and life-cycle assessment (LCA) to quantify cost, energy, and environmental impacts.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Upper Limit for the 248 Cm( 50 Ti, x n) 298− x Og Reaction Cross Section

After the synthesis of element 113, nihonium (Nh) via the 209 Bi( 70 Zn,n) 278 Nh cold fusion reaction using the RIKEN heavy-ion Linear ACcelerator (RILAC) and the GAs-filled Recoil Ion Separator (GARIS), the search for the heaviest isotopes of oganesson was initiated with GARIS-II by means of the 248 Cm( 50 Ti,xn) 298−x Og fusion evaporation reaction. The optimal bombarding energy for the 50 Ti + 248 Cm reaction was determined from the quasielastic barrier distribution extracted from the excitation function of quasielastic backscattering. Here, this method optimizes the compound nucleus formation. The search for Og was conducted for 39 days on the basis of the experimentally derived 50 Ti beam energy of 227.9(5) MeV at the middle of 248 Cm target. A precise analysis of the dataset based on multiple event search strategies revealed no decay chains with a total dose on 248 Cm target of 4.93 × 10 18 50 Ti projectiles, reaching a sensitivity of 0.27 pb and a 1σ upper cross section limit of 0.50 pb.

Gall, Benoît Jean-Paul [University of Strasbourg (↗
NASA NTRS1977

Thermionic energy conversion technology - Present and future

Aerospace and terrestrial applications of thermionic direct energy conversion and advances in direct energy conversion (DEC) technology are surveyed. Electrode materials, the cesium plasma drop (the difference between the barrier index and the collector work function), DEC voltage/current characteristics, conversion efficiency, and operating temperatures are discussed. Attention is centered on nuclear reactor system thermionic DEC devices, for in-core or out-of-core operation. Thermionic fuel elements, the radiation shield, power conditions, and a waste heat rejection system are considered among the thermionic DEC system components. Terrestrial applications include topping power systems in fossil fuel and solar power generation.

Shimada, K.↗
NASA NTRS1985

Optimization of the NiCrAl-Y/ZrO-Y2O3 thermal barrier system

The effects of bond and thermal barrier coating compositions, thicknesses, and densities on air plasma spray deposited Ni-Cr-Al-Y/ZrO2-Y2O3 life were evaluated in cyclic furnace oxidation tests at temperatures from 1110 to 1220 C. An empirical relation was developed to give life as a function of the above parameters. The thermal barrier system tested which had the longest life consisted of Ni-35.0 wt% Cr-5.9 wt% Al-0.95 wt% Y bond coating and ZrO2-6.1 wt% Y2O3 thermal barrier coating.

Stecura, S.↗
NASA NTRS1986

Optimization of the Ni-Cr-Al-Y/ZrO2-Y2O3 thermal barrier system

The effects of bond and thermal barrier coating compositions, thicknesses, and densities on air plasma spray deposited Ni-Cr-Al-Y/ZrO2-Y2O3 life were evaluated in cyclic furnace oxidation tests at temperatures from 1110 to 1220 C. An empirical relation was developed to give life as a function of the above parameters. The thermal barrier system tested which had the longest life consisted of Ni-35.0 wt pct Cr-5.9 wt pct Al-0.95 wt pct Y bond coating and ZrO2-6.1 wt pct Y2O3 thermal barrier coating.

Stecura, S.↗
NASA NTRS2015

Thermionic Properties of Carbon Based Nanomaterials Produced by Microhollow Cathode PECVD

Thermionic emission is the process in which materials at sufficiently high temperature spontaneously emit electrons. This process occurs when electrons in a material gain sufficient thermal energy from heating to overcome the material's potential barrier, referred to as the work function. For most bulk materials very high temperatures (greater than 1500 K) are needed to produce appreciable emission. Carbon‐based nanomaterials have shown significant promise as emission materials because of their low work functions, nanoscale geometry, and negative electron affinity. One method of producing these materials is through the process known as microhollow cathode PECVD. In a microhollow cathode plasma, high energy electrons oscillate at very high energies through the Pendel effect. These high energy electrons create numerous radical species and the technique has been shown to be an effective method of growing carbon based nanomaterials. In this work, we explore the thermionic emission properties of carbon based nanomaterials produced by microhollow cathode PECVD under a variety of synthesis conditions. Initial studies demonstrate measureable current at low temperatures (approximately 800 K) and work functions (approximately 3.3 eV) for these materials.

Haase, John R.↗
NASA NTRS2015

Kinetic Monte Carlo Simulation of Oxygen Diffusion in Ytterbium Disilicate

Silicon-based ceramic components for next-generation jet turbine engines offer potential weight savings, as well as higher operating temperatures, both of which lead to increased efficiency and lower fuel costs. Silicon carbide (SiC), in particular, offers low density, good strength at high temperatures, and good oxidation resistance in dry air. However, reaction of SiC with high-temperature water vapor, as found in the hot section of jet turbine engines in operation, can cause rapid surface recession, which limits the lifetime of such components. Environmental Barrier Coatings (EBCs) are therefore needed if long component lifetime is to be achieved. Rare earth silicates such as Yb2Si2O7 and Yb2SiO5 have been proposed for such applications; in an effort to better understand diffusion in such materials, we have performed kinetic Monte Carlo (kMC) simulations of oxygen diffusion in Ytterbium disilicate, Yb2- Si2O7. The diffusive process is assumed to take place via the thermally activated hopping of oxygen atoms among oxygen vacancy sites or among interstitial sites. Migration barrier energies are computed using density functional theory (DFT).

Computer Simulation↗
NASA NTRS2020

Squash-Box Feasibility Driven Differential Dynamic Programming

Recently, Differential Dynamic Programming (DDP) and other similar algorithms have become the solvers of choice when performing non-linear Model Predictive Control (nMPC) with modern robotic devices. The reason is that they have a lower computational cost per iteration when compared with off-the-shelf Non-Linear Programming (NLP) solvers, which enables its online operation. However, they cannot handle constraints, and are known to have poor convergence capabilities. In this paper, we propose a method to solve the optimal control problem with control bounds through a squashing function (i.e., a sigmoid, which is bounded by construction). It has been shown that a naive use of squashing functions damage the convergence rate. To tackle this, we first propose to add a quadratic barrier that avoids the difficulty of the plateau produced by the sigmoid. Second, we add an outer loop that adapts both the sigmoid and the barrier; it makes the optimal control problem with the squashing function converge to the original control-bounded problem. To validate our method, we present simulation results for different types of platforms including a multi-rotor, a biped, a quadruped and a humanoid robot.

Navarro, Angel Santamaria↗
DOE OSTI2021

Mechanistic Source Term Determination

Understand the function and performance of the different barriers to radionuclide release in HTGRs, how these are incorporated into reactor design and safety analyses, and approaches to estimate radionuclide release under specific reactor conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback

The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic reasoning with quantum-chemistry based feedback from 3D atomistic representations. Our approach formulates catalyst discovery as an uncertain environment where an agent actively searches for highly effective catalysts via the iterative combination of large language model (LLM)-derived hypotheses and atomistic graph neural network (GNN)-derived feedback. Identified catalysts in intermediate search steps undergo structural evaluation based on spatial orientation, reaction pathways, and stability. Scoring functions based on adsorption energies and barriers steer the exploration in the LLM's knowledge space toward energetically favorable, high-efficiency catalysts. We introduce planning methods that automatically guide the exploration without human input, providing competitive performance against expert-enumerated chemical descriptor-based implementations. By integrating language-guided reasoning with computational chemistry feedback, our work pioneers AI-accelerated, trustworthy catalyst discovery.

artificial intelligence↗
DOE OSTI2025

Real-Space Local Dynamics in 1,2,3-Triazole Using Inelastic Neutron Scattering

Enhancing proton transport in polymer electrolytes is crucial for advancing next-generation solid-state batteries, yet our understanding of proton conductivity in nonaqueous environments remains limited due to a lack of atomic-scale insights. Here, in this study, we investigated the atomic-scale dynamics of 1,2,3-triazole, a small molecule capable of dynamic hydrogen bonding, as a model system for proton hopping in nonaqueous environments. Using the real-space correlation function determined by the double Fourier transformation of inelastic neutron scattering spectra, we identified that the self-motion of protons and intermolecular dynamics occur on comparable time scales. Furthermore, we observed that the activation energy associated with the intermolecular dynamics matches the energy barrier for molecular rotations determined through Density Functional Theory calculations. These findings underscore the importance of controlling molecular dynamics at the atomic scale to control proton transport. Additionally, we demonstrated that intermolecular dynamics in systems involving protons can be studied using inelastic neutron scattering even without deuteration, thereby providing a broader avenue for studying atomic-scale dynamics in soft matter systems.

Shinohara, Yuya [Oak Ridge National Laboratory (OR↗
DOE OSTI2024

RANGERS: Methodology Report on Design and Performance Assessment of Engineered Barrier Systems in a Salt Repository for HLW/SNF

Salt formations are one of the potential host rocks for the final disposal of high-level radioactive waste (HLW) in deep geological repositories, both in Germany and the United States. The safe isolation of radioactive waste in these repositories relies on a multi-barrier system, combining engineered and natural barriers. The natural barrier is provided by the salt rock itself, known for its self-sealing properties and long-term stability. The engineered barrier, on the other hand, comprises sealing components strategically placed within the repository to enhance its containment capabilities. In both Germany and the United States, long-term safety assessments require demonstrating the integrity of the natural barrier for a period of up to 1 million years. Concurrently, the engineered barrier system (EBS) must maintain its structural and functional integrity until the long-term sealing, such as the granular salt backfill material, has re-consolidated to its final low porosity and permeability. Based on extensive expertise and experience with engineered barriers in salt formations, BGE TECHNOLOGY GmbH and Sandia National Laboratories have partnered to develop a robust methodology for the integrity and performance assessment of EBS in HLW repositories through the RANGERS project. This collaborative effort aims to establish a unified approach to geotechnical engineering, repository design, integrity and performance evaluation of EBS in salt repositories.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

RANGERS: Modeling Report on Integrity and Performance Assessment of Engineered Barrier Systems in a Salt Repository for HLW/SNF

The Engineered Barrier System (EBS) plays an important role in ensuring the long-term safety and containment of high-level waste (HLW) and spent nuclear fuel (SNF) in deep geological repositories in salt formation. As part of a multi-barrier system, the EBS works alongside the natural barrier, which is the salt formation itself and the technical barrier comprising the disposal casks. The primary function of the EBS is to maintain containment during a defined period until the backfill used in the repository made of crushed salt, develops its sealing capacity through compaction. Over the time, the backfill eventually compacts to a state of low porosity and permeability, acting as a long-term seal. However, until this process is complete, the EBS must retain its structural and functional integrity. Regulatory guidelines in Germany currently require the EBS to remain effective for up to next ice age, that is expected in 50,000 years. The significant hydro-geological and topographic changes expected during an ice age could make it impossible to accurately predict the hydro-chemical conditions within the repository system at that time. In response to these challenges, BGE TECHNOLOGY GmbH (BGE TEC) and Sandia National Laboratories (SNL) have jointly developed a comprehensive methodology for the design and safety assessment of engineered barrier systems within the scope of the RANGERS project. This methodology is tailored for repositories in salt formations. The developed methodology provides a structured approach for designing and assessing the performance of the EBS in salt-based repositories. It begins with defining a sealing concept based on the geological characteristics of the selected site and the overall repository design. The entire repository system, comprising the geological site, repository infrastructure, and EBS, is then subjected to a Features, Events, and Processes (FEP) analysis, focusing solely on those FEPs that affect the EBS. The derived FEPs help identify the loads and stresses acting on the EBS, which serve as the foundation for conducting an integrity assessment. This analysis helps predict the EBS’s evolution and performance over the regulatory time frame, feeding into integrated performance assessment simulations.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2011

Nanoparticle/Polymer Nanocomposite Bond Coat or Coating

This innovation addresses the problem of coatings (meant to reduce gas permeation) applied to polymer matrix composites spalling off in service due to incompatibility with the polymer matrix. A bond coat/coating has been created that uses chemically functionalized nanoparticles (either clay or graphene) to create a barrier film that bonds well to the matrix resin, and provides an outstanding barrier to gas permeation. There is interest in applying clay nanoparticles as a coating/bond coat to a polymer matrix composite. Often, nanoclays are chemically functionalized with an organic compound intended to facilitate dispersion of the clay in a matrix. That organic modifier generally degrades at the processing temperature of many high-temperature polymers, rendering the clay useless as a nano-additive to high-temperature polymers. However, this innovation includes the use of organic compounds compatible with hightemperature polymer matrix, and is suitable for nanoclay functionalization, the preparation of that clay into a coating/bondcoat for high-temperature polymers, the use of the clay as a coating for composites that do not have a hightemperature requirement, and a comparable approach to the preparation of graphene coatings/bond coats for polymer matrix composites.

Miller, Sandi G.↗
DOE OSTI2021

Prevalence of pretransition disordering in the rutile-to- CaCl 2 phase transition of GeO 2

WE report the ability to tailor a material's electronic properties using density driven disordering has emerged as a powerful route to materials design. The observation of anomalous structural and electronic behavior in the rutile to CaCl 2 phase transition in SnO 2 led to the prediction that such behavior is inherent to all oxides experiencing such a phase transition sequence [Smith et al., J. Phys. Chem. Lett. 10, 5351 (2019)]. Here, the ultrawide band gap semiconductor GeO 2 is confirmed to exhibit anomalous behavior during the rutile to CaCl 2 phase transition. A phase pure rutile GeO 2 sample synthesized under high-pressure, high-temperature conditions is probed using synchrotron diffraction and x-ray and optical spectroscopy under high pressure conditions. Density functional theory calculations show that the enthalpic barrier to displacing an oxygen along the B 1g librational mode decreases with pressure leading up to the rutile to CaCl 2 phase transition. The band structure of the distorted state shows that such oxygen displacements form small polarons.

36 MATERIALS SCIENCE↗