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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Harnessing autocatalytic reactions in polymerization and depolymerization

Abstract Autocatalysis and its relevance to various polymeric systems are discussed by taking inspiration from biology. A number of research directions related to synthesis, characterization, and multi-scale modeling are discussed in order to harness autocatalytic reactions in a useful manner for different applications ranging from chemical upcycling of polymers (depolymerization and reconstruction after depolymerization), self-generating micelles and vesicles, and polymer membranes. Overall, a concerted effort involving in situ experiments, multi-scale modeling, and machine learning algorithms is proposed to understand the mechanisms of physical and chemical autocatalysis. It is argued that a control of the autocatalytic behavior in polymeric systems can revolutionize areas such as kinetic control of the self-assembly of polymeric materials, synthesis of self-healing and self-immolative polymers, as next generation of materials for a sustainable circular economy. Graphic Abstract

36 MATERIALS SCIENCE↗
DOE OSTI2025

Cluster Dynamics Modeling Needs for the Advanced Materials and Manufacturing Technologies Program

This milestone report aims to identify and assess the cluster dynamics (CD) modeling requirements within the Department of Energy's Office of Nuclear Energy (DOE-NE) Advanced Materials and Manufacturing Technologies (AMMT) program and to communicate these needs to the DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. The goal is to ensure NEAMS is well-informed about the CD modeling requirements to support AMMT's mission of accelerating the development, qualification, demonstration, and deployment of advanced structural materials and manufacturing for nuclear energy applications. CD modeling is an essential tool for predicting the degradation of structural materials under irradiation, which is a key component of AMMT's accelerated qualification process. The AMMT program focuses on both additively manufactured and wrought structural alloys, such as laser powder-bed fusion 316H austenitic stainless steel, alloy 709, Haynes 244, and alloy 617. These materials require a generalized CD modeling framework to facilitate rapid model development and computational simulation. A flexible, generalized CD software, similar to the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework, would enable modeling of various cluster types, including defect clusters, defect-solute clusters, and multicomponent clusters, incorporating thermodynamics and kinetics parameters. Radiation effects, microstructural feature evolution, and multi-dimensional modeling are critical considerations for the CD model. The usability of the CD code should allow for easy modification and coupling with MOOSE-based simulations. Additionally, the software should adhere to Nuclear Quality Assurance-1 standards, include a testing suite for verification and validation, and be version-controlled within a national laboratory-managed Git repository. Benchmark problems are needed to assess code predictions and performance.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Engineering microalgal cell wall-anchored proteins using GP1 PPSPX motifs and releasing with intein-mediated fusion

AbstractHarnessing and controlling the localization of recombinant proteins is critical for advancing applications in synthetic biology, industrial biotechnology, and drug delivery. This study explores protein anchoring and controlled release inChlamydomonas reinhardtii, providing innovative tools for these fields. Using truncated variants of the GP1 glycoprotein fused to the plastic-degrading enzyme PHL7, we identified the PPSPX motif as essential for anchoring proteins to the cell wall. Constructs with increased PPSPX content exhibited reduced secretion but improved anchoring, pinpointing the potential anchor-signal sites of GP1 and highlighting the distinct roles of these motifs in protein localization. Building on the anchoring capabilities established with these glycomodules, we also demonstrated a controlled release system using a pH-sensitive intein derived from RecA fromMycobacterium tuberculosis. This intein efficiently cleaved and released PHL7 and mCherry that was fused to GP1 under acidic conditions, enabling precise temporal and environmental control. At pH 5.5, fluorescence kinetics demonstrated significant mCherry release from the pJPW4mCherry construct within 4 hours. In contrast, release was minimal under pH 8.0 conditions and negligible for the pJPW2mCherry (W2) control, irrespective of the pH. Additionally, bands on the Western blot at the expected size of mCherry also showed its efficient release from the mCherry::intein::GP1 fusion protein at pH 5.5. Conversely, at pH 8.0, no bands were detected. This anchor-release approach offers significant potential for drug delivery, biocatalysis, and environmental monitoring applications. By integrating glycomodules and pH-sensitive inteins, this study establishes a versatile framework for optimizing protein localization and release inC. reinhardtii, with broad implications for proteomics, biofilm engineering, and scalable therapeutic delivery systems.Graphical Abstract

Kang, Kalisa (ORCID:0009000619398129)↗
DOE OSTI2024

Embedded High-Temperature Sensors: Enhancing Thermoelectrical Performance with Refractory Composites Gradient Layers

To monitor the stability of various energy and manufacturing systems, sensors capable of operating at temperatures exceeding 1000 °C in diverse environments for extended durations are essential. However, under harsh conditions, degradation of sensing materials is a concern that can be controlled by embedding the sensors into refractory oxides. Doped-LaCrO3 based composites are excellent candidates for high-temperature sensing applications due to their good thermoelectrical properties. However, chemical reactivity between the conductive phase and the refractory oxides can decrease the performance of the sensors. In this work, it was devised gradient-type protective layers safeguarding conductive phases within embedded thermocouples, which were fabricated and characterized by X-Ray Diffraction for phase development analysis, Scanning Electron Microscopy and Energy-dispersive X-ray spectroscopy for microstructure and cationic interdiffusion kinetics, long-term thermoelectric testing was completed up to 1400 °C. The enhanced performance of these novel sensors addresses a critical limitation, rendering them viable for long-term high-temperature applications.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

Tailoring Disordered/Ordered Phases to Revisit the Degradation Mechanism of High‐Voltage LiNi 0.5 Mn 1.5 O 4 Spinel Cathode Materials

Abstract In the spinel oxide cathode family, LiNi 0.5 Mn 1.5 O 4 (LNMO) shows a high operating voltage (≈4.7 V vs Li/Li + ) and excellent Li‐ion mobility with stable 3D conducting channels. Ni/Mn cation disordered and ordered phases usually coexist in LNMO materials, and they have distinct structural and electrochemical properties, resulting in different battery performances for LNMO materials with different phase compositions. Identifying the correlation between phase compositions and electrochemical properties is of significance to the improvement of battery performance and understanding of degradation mechanisms. Herein, the disordered/ordered phase compositions in LNMO materials are tailored by post‐annealing strategies and their impacts on electrochemical performance and degradation mechanisms from the surface to the bulk are systematically investigated. The ordered phase increases rapidly as Mn 3+ is oxidized to Mn 4+ through a post‐annealing process. LNMO with an intermediate fraction of disordered and ordered phases gives rise to improved cycling stability. This article further reports that a high ordered phase fraction can preferentially protect Ni from dissolution during cycling. However, these results suggest that the transition metal dissolution and surface structural change of LNMO do not exhibit a direct correlation with cycling stability. These results indicate the capacity fading mainly correlates with the bulk structural distortion, leading to decreased Li‐ion kinetics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A mutagenic analysis of NahE, a hydratase-aldolase in the naphthalene degradative pathway

NahE is a hydratase-aldolase that converts o-substituted trans-benzylidenepyruvates (H, OH, or CO 2 - ) to benzaldehyde, salicylaldehyde, or 2-carboxybenzaldehyde, respectively, and pyruvate. The enzyme is in a bacterial degradative pathway for naphthalene, which is a toxic and persistent environmental contaminant. Sequence, crystallographic, and mutagenic analysis identified the enzyme as a member of the N-acetylneuraminate lyase (NAL) subgroup in the aldolase superfamily. As such, it has a conserved lysine (Lys183) and tyrosine (Tyr155), for Schiff base formation, as well as a GXXGE motif for binding of the pyruvoyl carboxylate group. A crystal structure of the selenomethionine derivative of NahE shows these active site elements along with nearby residues that might be involved in the mechanism and/or specificity. Mutations of five active site amino acids (Thr65, Trp128, Tyr155, Asn157, and Asn281) were constructed and kinetic parameters measured in order to assess the effect(s) on catalysis. Here, the results show that the two Trp128 mutants (Phe and Tyr) have the least effect on catalysis, whereas amino acids with bulky side chains at Thr65 (Val) and Asn281 (Leu) have the greatest effect. Changing Tyr155 to Phe and Asn157 to Ala also hinders catalysis, and the effects fall in between these extremes. These observations are put into a structural context using a crystal structure of the Schiff base of the reaction intermediate. Trapping experiments with substrate, Na(CN)BH 3 , and wild type enzyme and selected mutants mostly paralleled the kinetic analysis, and identified two salicylaldehyde-modified lysines: the active site lysine (Lys183) and one outside the active site (Lys279). The latter could be responsible for the observed inhibition of NahE by salicylaldehyde. Together, the results provide new insights into the NahE-catalyzed reaction.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2007

Bare Conductive Tether for Decelerating a Spacecraft

A document describes a prototype of electrically conductive tethers to be used primarily to decelerate spacecraft and/or generate electric power for the spacecraft. Like prior such tethers, this tether is designed so that when it is deployed from a spacecraft in orbit, its motion across the terrestrial magnetic field induces an electric current. The Lorentz force on the current decelerates the spacecraft. Optionally, the current can be exploited to convert some orbital kinetic energy to electric energy for spacecraft systems. Whereas the conductive portions of prior such tethers are covered with electrical insulation except for end electrodes that make contact with the ionosphere, this tether includes a conductive portion that is insulated along part of its length but deliberately left bare along a substantial remaining portion of its length to make contact with the ionosphere. The conductive portions of the tether are made of coated thin aluminum wires wrapped around strong, lightweight aromatic polyamide braids. The main advantages of the present partly-bare-tether design over the prior all-insulated-tether design include greater resistance to degradation by the impact of monatomic oxygen at orbital altitude and speed and greater efficiency in collecting electrons from the ionosphere.

Johnson, Les↗
DOE OSTI2020

Insights on the cycling behavior of a highly-prelithiated silicon–graphite electrode in lithium-ion cells

Nanosized silicon materials are being developed for use in the anodes of high-energy lithium-ion batteries. However, the high surface areas of these materials increase the rate of parasitic reactions in the electrode, which consume cyclable Li + and degrade battery performance. Prelithiation offers a realistic strategy to compensate for this reactivity, by injecting additional charge into the cell to counterbalance the Li + loss. Interestingly, the benefits offered by prelithiation extend beyond its more obvious purpose. Here, by using a reference electrode in NMC532//Si–Gr cells, we show how prelithiation alters the cycling potentials experienced by the Si-containing anode and how that translates into gains in cycle life. The rate of consumption of the prelithiated charge is lower than that expected from the behavior of non-prelithiated cells. Curiously, the Si particles become partially unresponsive during the C/3 cycling apparently because of kinetic constraints. Electrochemical studies on harvested electrodes in half-cells show that capacities are intact after the long-term cycling and that most of the lithium reservoir is still present in the anode. We conclude that the high capacity retention displayed by the prelithiated cells mainly results from a higher participation of graphite particles during the extended electrochemical cycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2006

Phosphate Reactions as Mechanisms of High-Temperature Lubrication

One of the major problems preventing the operation of advanced gas turbine engines at higher temperatures is the inability of currently used liquid lubricants to survive at these higher temperatures under friction and wear conditions. Current state-of-the-art organic liquid lubricants rapidly degrade at temperatures above 300 C; hence some other form of lubrication is necessary. Vapor-phase lubrication is a promising new technology for high-temperature lubrication. This lubrication method employs a liquid phosphate ester that is vaporized and delivered to bearings or gears; the vapor reacts with the metal surfaces, generating a solid lubricious film that has proven very stable at high temperatures. In this study, solid lubricious films were grown on cast-iron foils in order to obtain reaction and diffusion rate data to help characterize the growth mechanism. A phenomenological mathematical model of the film deposition process was derived incorporating transport and kinetic parameters that were coupled to the experimental data. This phenomenological model can now be reliably used as a predictive and scale-up tool for future vapor-phase lubrication studies.

Nagarajan, Anitha↗
DOE OSTI2020

Amorphous Pd-Loaded Ti 4 O 7 Electrode for Direct Anodic Destruction of Perfluorooctanoic Acid

In this work we present a novel Ti 4 O 7 -based electrode loaded with amorphous Pd clusters that achieve efficient anodic destruction of perfluorooctanoic acid (PFOA), a persistent water pollutant with significant environmental and human health concerns. These amorphous Pd clusters were characterized by the disordered, noncrystalline arrangement of Pd single atoms in close proximity, in contrast to crystalline Pd nanoparticles that have been often employed to tailor the electronic properties of an electrode. We found that the Ti 4 O 7 electrode loaded with amorphous Pd clusters significantly outperformed the Ti 4 O 7 electrode loaded with crystalline Pd particles due to enhanced electron transfer through dominant Pd–O bonds. Combined with the efficient binding of PFOA and its degradation intermediates to the fluorinated electrode surface, this electrode was capable of mineralizing PFOA and releasing fluoride as F – . The reaction pathway was found to proceed without involving reactive oxygen species and therefore was not quenched by common anions in complex natural water systems such as chloride ions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Magnetization around mix jets entering inertial confinement fusion fuel

Engineering features are known to cause jets of ablator materials to enter the fuel hot-spot in inertial confinement fusion implosions. The Biermann battery mechanism wraps them in a self-generated magnetic field. Here we show that higher-Z jets have an additional thermoelectric magnetic source term that is not present for hydrogen jets, verified here through a kinetic simulation. It has similar magnitude to the Biermann term. We then include this in an extended magneto-hydrodynamic approach to post process an xRAGE radiation-hydrodynamic implosion simulation. The simulation includes an accurate model for the capsule fill tube, producing a dense carbon jet that becomes wrapped in a 4000 T magnetic field. A simple spherical carbon mix model shows that this insulates the electron heat conduction enough to cause contraction of the jet to an optically thick equilibrium. The denser magnetized jet hydrodynamics could change its core penetration and therefore the final mix mass, which is known to be well correlated with fusion yield degradation. Fully exploring this will require self-consistent magneto-hydrodynamic simulations. Experimental signatures of this self-magnetization may emerge in the high energy neutron spectrum.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Electrochemical Modeling of PID Leakage Current of PV Modules: Steady-State Current, Transient Current, and RC-Equivalent Circuit

Potential-induced degradation (PID) remains a significant reliability concern for photovoltaic (PV) modules, arising when a voltage difference between the module frame and the solar cells drives unintended leakage current through the glass-encapsulant stack. Although PID ultimately manifests as PID-s, PID-p, or PID-c, the underlying behavior of the leakage current-its magnitude and time dependence-requires clearer electrochemical interpretation. Traditional explanations attribute the initial transient current to bulk capacitive elements of the glass, encapsulant, and antireflection coatings, and the steady-state current according to their effective ohmic resistance. More recent studies, however, indicate that electrochemical charge-transfer processes at the encapsulant-metallization interface can play a dominant role in defining the leakage-current path. This paper develops a unified electrochemical framework for modeling PID leakage current. First, an RC-equivalent circuit is formulated by combining conventional RC elements with a Randles-type interface to capture transient leakage current through double-layer capacitance and faradaic processes at ionic-electronic boundaries. Second, the steady-state current-voltage behavior is explained using a linearized Butler-Volmer relationship, showing that the measured ohmic response corresponds to the low-overpotential limit of charge-transfer kinetics. Analytical results demonstrate that, for typical module materials-3.2-mm soda-lime glass and 0.45-mm encapsulant-the dominant modulators to PID leakage current are the glass surface resistance (under dry-surface conditions), the glass bulk capacitance, and the encapsulant resistance (under wet-surface conditions), with soda lime glass surface and EVA/POE encapsulant resistances primarily governing steady-state current. The proposed electrochemical model is validated against measured leakage-current data, showing good agreement in both the magnitude and the time-dependent evolution of PID leakage current.

14 SOLAR ENERGY↗
DOE OSTI2023

CuCr 2 O 4 particle growth and evolution across sol–gel routes and calcination profiles

CuCr 2 O 4 spinel is a candidate coating material for central receivers in concentrating solar power to protect structural alloys against high temperature oxidation and related degradation. Coating performance and microstructure of dip-coated and sintered coatings is dictated by the initial particle size of the CuCr 2 O 4 and sintering temperature, but can be compromised by particle agglomeration. Here in this study, sub-micron particles were synthesised through the Pechini and modified Pechini sol–gel methods. Phase composition was confirmed via X-ray diffraction. Particle growth during calcination of the nanoparticles at different temperatures (650°C, 750°C, 850°C) and times (between 1 and 24 h) was measured via laser diffraction and scanning electron microscopy. The modified Pechini method displayed evidence of smaller particle sizes and greater agglomeration. The kinetics of particle growth observed are consistent with a diffusion limited inhibited grain growth model.

36 MATERIALS SCIENCE↗
NASA NTRS1990

An outgassing model of non-metallic materials for the ascent of a Titan 4 launch vehicle

Outgassing of nonmetallic materials and components inside Titan IV's 2A compartment during ascent may present a problem to the payload community in relation to molecular deposition and degradation of sensitive payload surfaces. The procedure currently being developed to model the amounts, transport, and deposition of outgassed molecular contaminants onto a payload's sensitive surface consists of three phases. The first phase involves the development of a thermogravimetric method that recreates the increasing temperature and decreasing pressure profiles expected in the 2A compartment of the TIV launch vehicle during ascent. The second phase involves the determination of deposition rates of outgassed materials onto a payload surface, and the subsequent evaporation rate as a function of temperature of deposited material. The third phase takes the temperature and pressure profiles from phase one, the deposition and evaporation rates and kinetic coefficients determined in phase two, and incorporates them into the SPACE II computer program to determine which payload surfaces are most susceptible to molecular deposition from TIV's outgassing sources, and the level of permanent deposition expected on those surfaces.

Barrows, R. D.↗
NASA NTRS1995

Thermochemical Degradation Mechanisms for the Reinforced Carbon/Carbon Panels on the Space Shuttle

The wing leading edge and nose cone of the Space Shuttle are fabricated from a reinforced carbon/carbon material (RCC). The material attains its oxidation resistance from a diffusion coating of SiC and a glass sealant. During re-entry, the RCC material is subjected to an oxidizing high temperature environment, which leads to degradation via several mechanisms. These mechanisms include oxidation to form a silica scale, reaction of the SiO2 with the SiC to evolve gaseous products, viscous flow of the glass, and vaporization of the glass. Each of these is discussed in detail. Following extended service and many missions, the leading-edge wing surfaces have exhibited small pinholes. A chloridation/oxidation mechanism is proposed to arise from the NaCl deposited on the wings from the sea-salt laden air in Florida. This involves a local chloridation reaction of the SiC and subsequent re-oxidation at the external surface. Thermodynamic calculations indicate the feasibility of these reactions at active pits. Kinetic calculations predict pore depths close to those observed.

Jacobson, Nathan S.↗
DOE OSTI2020

Data-driven selection of stiff chemistry ODE solver in operator-splitting schemes

Most computational fluid dynamics simulations of practical combustion applications employ operator-splitting schemes, where chemistry and transport are separated and integrated with distinct numerical methods. The changes in composition due to chemistry are evaluated by solving ordinary differential equations (ODE) in each cell of the computational domain, which typically dominates the computational cost when detailed chemistry is considered. In this work, a data-driven approach for the selection of chemistry ODE solvers in operator-splitting schemes is presented. Neural networks are used to predict the ODE solvers CPU times and errors for a given thermochemical state. This allows the selection of an optimal ODE solver on a cell-by-cell, timestep-by-timestep basis. The models are trained using a wide set of thermochemical states generated through partially-stirred reactors and flames simulations. The methodology is validated by quantifying the prediction errors, the classification accuracy, and the computational speedup. The model predicts the optimal ODE solver for 70 to 95% of the validation cases and decreases the computional cost by a factor of 3 or more. The generalizability of the methodology to different chemical mechanisms and different fuels is assessed and it is shown that the model’s performance is only slightly degraded and its applicability is significantly enhanced if the inputs to the neural networks are restricted to a small set of thermochemical state variables present in most chemical mechanisms. In conclusion, the models are used in an homogeneous reactor case and a multi-dimensional CFD simulation of a diesel spray at high pressure where a speedup of more than 3 is achieved.

42 ENGINEERING↗
DOE OSTI2024

Self-Assembling and Pore-Forming Peptoids as Antimicrobial Biomaterials

Bacterial infections have been a serious threat to mankind throughout history. Natural antimicrobial peptides (AMPs) and their membrane-disruption mechanism have generated an immense interest in the design and development of synthetic mimetics that could overcome the intrinsic drawbacks of AMPs, such as their susceptibility to proteolytic degradation. Herein, by exploiting the self-assembly and pore-forming capabilities of sequence-defined peptoids, we discovered a new family of low molecular weight peptoid antibiotics that exhibit excellent broad-spectrum activity and high selectivity toward a panel of clinically significant Gram-positive and Gram-negative bacterial strains, including vancomycin-resistant E. faecalis (VREF), methicillin-resistant S. aureus (MRSA), methicillin-resistant S. epidermidis (MRSE), E. coli, P. aeruginosa, and K. pneumoniae. Tuning peptoid sidechain chemistry and structure enabled us to tune the efficacy of antimicrobial activity. Mechanistic studies using Transmission Electron Microscopy (TEM), bacterial membrane depolarization and lysis, and time-kill kinetics assays along with molecular dynamics simulations reveal that these peptoids kill both Gram-positive and Gram-negative bacteria through a membrane-disruption mechanism. In conclusion, these robust and biocompatible peptoid-based antibiotics can provide a valuable tool for combating the emerging drug resistance.

59 BASIC BIOLOGICAL SCIENCES↗