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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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78 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Tuning Solvation Dynamics of Electrolytes at Their Eutectic Point Through Halide Identity

Deep eutectic solvents (DESs) are regarded as highly promising solvent systems for redox flow batteries. DESs, composed of choline halides (ChX, X = F − , Cl − , Br − , I − ) and ethylene glycol (EG), exhibit distinct physicochemical properties at their eutectic points, including halide-dependent phase behavior, viscosity, polarity, conductivity, and solvation dynamics. In this study, we investigate the effects of the halide identity on the solvation properties of ChX:EG mixtures at varying mol % of ChX salt content. The solvatochromic polarity based on ET(30) measurements indicates higher polarity for larger halides (I − > Br − ) than for smaller halides (Cl − > F − ), which exhibit larger compensating solvation shells. The ionic conductivity follows the trend of the solvent fluidity (the inverse of the viscosity), namely ChCl > ChBr > ChI > ChF, influenced by the ion mobility and solvodynamic radii. Measurements of the liquidus temperatures (T L ) reveal that the system with ChCl exhibits the deepest eutectic point (at ~20 mol % ChCl), while ChBr and ChI have shallower minima at ~10 mol % ChBr and ~3 mol % ChI, respectively. ChF does not display a eutectic transition but instead appears to readily supercool at salt concentrations above 30 mol % ChF. Consistent with the phase transition measurements, femtosecond transient absorption spectroscopy shows that in the ChCl system, the solvation dynamics become faster with an increasing salt concentration up to ~16.67 mol %, after which the dynamics slow down with further increases in the salt content. The ChF-based system exhibits similar behavior, though with slower dynamics. In contrast, the solvation dynamics of the systems containing ChBr and ChI monotonously slow down with an increasing salt concentration, in agreement with the phase transition measurements, which show that the eutectic points occur at low salt concentrations. These measurements suggest that the solvent composition and, in particular, the identity of the halide anion play a significant role in the solvation behavior of these ethylene-glycol-based DESs, offering a foundation for tuning the DES properties for specific applications.

Biochemistry & Molecular Biology↗
DOE OSTI2022

Facile polymerization in a bicellar template to produce polymer nano-rings

We report a well-defined discoidal bicelle composed of three lipids, specifically zwitterionic long-chain 1,2-dipalmitoyl phosphocholine (DPPC) and short-chain 1,2-dihexanoyl phosphocholine (DHPC) doped with anionic 1,2-dipalmitoyl phosphoglycerol (DPPG) provides a generalized template for the synthesis of hydrophobic polymer nano-rings. The lipid molar ratio of DPPC/DHPC/DPPG is 0.71/0.25/0.04. The detailed investigation and discussion were based on styrene but tested on three other vinyl monomers. The structure of nano-rings is identified through the detailed analysis of small angle X-ray/neutron scattering (SAXS and SANS) data and transmission electron micrographs (TEM), supported by the differential scanning calorimetric (DSC) data before and after polymerization. The investigation covers samples with a styrene-to-lipid ratio ranged varied from 1:50 to 1:10.The styrene monomers are initially located at both the discoidal planar (long-chain lipid rich) and rim (short-chain lipid rich) regions. During polymerization, they migrate to the more fluid rim region-section. The formation mechanism involves the interplay of hydrophobic interaction, mismatched miscibility of polystyrene between the ordered and disordered phases, and crystallinity of the long lipid acyl chains. This facile synthesis is proven applicable for several hydrophobic monomers. The well-defined nano-rings greatly enhance the interfacial area and have the potential to be the building blocks for functional materials, if monomers are incorporated with desirable functions, for future applications. Crosslinked polymer nano-rings are produced in well-defined discoidal bicelles. The enhanced immiscibility in the planar region drives the hydrophobic polymers to the fluidic rim. The platform can be generalized for synthesis of other hydrophobic polymer nano-rings.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Room temperature depinning of the charge-density waves in quasi-two-dimensional 1T-TaS 2 devices

Here we report on the depinning of nearly commensurate charge-density waves in 1T-TaS 2 thin films at room temperature. A combination of the differential current–voltage measurements with the low-frequency noise spectroscopy provides unambiguous means for detecting the depinning threshold field in quasi-2D materials. The depinning process in 1T-TaS 2 is not accompanied by an observable abrupt increase in electric current—in striking contrast to depinning in the conventional charge-density-wave materials with quasi-1D crystal structure. We explained it by the fact that the current density from the charge-density waves in the 1T-TaS 2 devices is orders of magnitude smaller than the current density of the free carriers available in the discommensuration network surrounding the commensurate charge-density wave islands. The depinning fields in 1T-TaS 2 thin-film devices are several orders of magnitude larger than those in quasi-1D van der Waals materials. Obtained results are important for the proposed applications of the charge-density wave devices in electronics.

2D materials↗
DOE OSTI2020

Intermediate-Term Thermal Aging Effect Evaluation for Grade 92 and 316L at The LWR Relevant Temperature

Life extension of the existing nuclear reactors imposes accumulated damages, such as higher fluences and longer period of corrosion, to structural materials, which would result in significant challenges to the traditional reactor materials such as type 304 and 316 stainless steels. Advanced alloys with superior radiation resistance will increase safety margins, design flexibility, and economics for not only the life extension of the existing fleet but also new builds with advanced reactor designs. The Electric Power Research Institute (EPRI) teamed up with Department of Energy (DOE) on the Advanced Radiation Resistant Materials (ARRM) program, aiming to develop and test degradation resistant alloys from current commercial alloy specifications by 2021 to a new advanced alloy with superior degradation resistance in light water reactor (LWR)-relevant environments by 2024. Based on a comprehensive microstructure and property screening performed in Phase-1 of the ARRM program, a total of five alloys, together with 316L and X-750 as references, were down-selected for Phase-2 neutron irradiation studies. Because thermal aging could exert a synergistic effect on neutron irradiation due to the low neutron damage rate on the order of 10 –7 displacements per atom per second (dpa/s), Grade 92 (one of the five down-selected alloys) and two heats of 316L were selected in this task to study the effect of aging at 350°C for 12.5–12.7 kh on microstructure and mechanical properties. The aging time is approximately corresponding to 5 dpa neutron irradiation, which can be served as a reference for the 5-dpa-irradiated samples of the alloys to help understand the independent neutron damage influence on microstructure and mechanical properties. Optical microscopy and scanning electron microscopy were used for microstructural characterization. Hardness, tensile, Charpy impact toughness, and fracture toughness in the ductile regime of the aged samples were examined. The aging of Grade 92 led to the formation of many Laves phase in sizes of ~100–200 nm and resulted in some reduction in hardness and yield/ultimate tensile strength with some increases in uniform and total plastic elongations, which may have helped the enhancement of Charpy impact toughness, e.g., ~4 J increase in upper-shelf energy and 20.5°C reduction in ductile-brittle transition temperature compared with the unaged condition. The fracture toughness of the aged Grade 92 showed decent toughness of ~303 MPa√m (K Jq ) with ~87 tearing modulus at 22°C, which reduced to ~241 MPa√m (~20% reduction) with ~75 tearing modulus at 300°C. The two heats of 316L are differentiated by their amounts of δ-ferrite, i.e., ~1 vol% in heat T1103 and ~4 vol% in heat N5B8. The two heats of 316L were subjected to 15% cold work (CW) as this condition is often used in nuclear reactors to help trapping radiation-induced defects and thus postpone the steady state swelling stage. The aging did not result in any noticeable microstructure changes, except for possible segregations at grain boundaries that need to be further investigated. The aging resulted in slight reduction in hardness of 316L-T1103 and slight increase in hardness of 316L-N5B8, which is consistent with their tensile testing results. The 15%CW might have introduced some inhomogeneity, resulting in large standard deviations in hardness, which were reduced after the aging. The aged 316L followed the same trend as the unaged condition for the strength and elongation results from the tensile testing. Minimum elongations appeared within ~300–600°C, above which the elongations seem to increase. Unlike the negligible or minor changes in microstructure, hardness and tensile results of the two heats of 316L, their fracture toughness showed noticeable difference. The aged 316L-T1103 showed good toughness of ~350 MPa√m with ~80 tearing modulus at 22°C, which reduced to ~271 MPa√m (~23% reduction) with ~83 tearing modulus at 300°C. In contrast, the aged 316L-N5B8 showed lower toughness of ~244 MPa√m with ~53 tearing modulus at 22°C, which reduced to ~180 MPa√m (~26% reduction) with ~31 tearing modulus at 300°C. The preliminary results indicate that the presence of high volume of δ-ferrite would noticeable impair fracture toughness although it may not influence hardness and tensile properties.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Theory and simulations of cross-beam energy transfer between speckled laser beams

In this paper, we introduce a realistic modeling of laser beams smoothed by random phase plates to investigate cross-beam energy transfer (CBET). We compute the total field of the smoothed laser beams, which allows us to perform accurate simulations and to build a model accounting for the realistic structure of the speckles. This lets us confirm the results already discussed in a previous work given by Oudin et al. [Phys. Plasmas 29, 112112 (2022)]. When CBET is induced by a plasma flow, plane wave models can predict the exchange between smoothed laser beams. By contrast, when the exchange is caused by a wavelength shift between the laser fields of each beam, plane wave models overestimate the energy transfer, even for strongly Landau-damped ion acoustic waves. We also show that the laser angular spread, which results from its focusing, affects the resonance between the ponderomotive force induced by the laser fields and the ion acoustic wave. It increases the resonance width, which weakly depends on the Landau damping rate when there is a wavelength shift and no flow. In addition, the power transfer obtained with or without a phase plate is essentially the same in the perturbative regime and for small crossing angles.

Laser plasma interactions↗
DOE OSTI2023

COMPUTATIONAL MODELING OF IGNITION AND PREMIXED FLAME PROPAGATION INITIATED BY A PRE-CHAMBER TURBULENT JET

Addressing the pressing need for reduced carbon emissions, Turbulent Jet Ignition (TJI) emerges as a promising technology for ultra-lean combustion, offering enhanced thermal efficiencies and minimized cyclic variability in spark-ignited engines. To facilitate rapid testing and integration of this technology, a robust computational modeling framework is crucial. This study delves into the predictive capabilities of computational models for main-chamber ignition and premixed flame propagation using a single-cycle TJI rig measured by Biswas et al. (Applied Thermal Engineering, vol 106, 2016). Employing an open-source compressible flow simulation solver with Large Eddy Simulation (LES) for turbulence modeling, the investigation integrates the conventional Laminar Finite Rate Chemistry (LFRC) model alongside the transported Probability Density Method (PDF) for turbulence-chemistry interaction. A fully-consistent Eulerian Monte-Carlo Fields (EMCF) method is utilized to approximate the transported PDF, while Interaction by Exchange with Mean is employed to close micro-mixing terms in stochastic differential equations. A reduced chemical reaction mechanism with 21 species and 84 reactions (DRM-19) is used for solving chemical kinetics, and a double Gaussian energy deposition model is used to approximate the spark ignition in the pre-chamber. An unstructured O-grid mesh with 0.3 million cells in the prechamber and 1 million cells in the main chamber is employed. Results are divided into two phases: pre-chamber initialization and full TJI simulations. Validation of the predicted pre-chamber flame propagation and the lean ignition in the main-chamber is carried out by using available experimental data. Under quiescent conditions, both the LFRC and transported PDF methods largely underestimate the flame speed and subsequent pressure growth in the pre-chamber. A linear momentum forcing technique is applied to investigate the impact of initial turbulence in the pre-chamber, demonstrating a notable influence on flame propagation. Fine-tuning of the forcing coefficient reproduces the sudden pressure growth observed in the experiment. The experimentally validated pre-chamber simulation serves as the initial condition for the full TJI simulations. It is found that the LFRC model fails to predict lean-ignition in the main-chamber, resulting in a misfiring event. Incorporation of turbulence-chemistry interaction using the transported PDF method substantially improves the prediction of the ignition event in the main-chamber, achieving fair qualitative agreement and quantitative validation of combustion parameters within ±10% of the reported experimental data. The rich simulation results consisting of a full set of statistical description of the thermo-chemical states enable us to gain deep insights into the ignition mechanisms in the main chamber, which is limited when done experimentally. A novel dual ignition phenomenon is revealed in the TJI rig for the first time. Initially, a primary ignition kernel is formed at a downstream location which eventually detaches from the main jet. As the jet momentum decreases, a secondary ignition event follows, this time at a more upstream location which eventually combines with the primary ignition kernel to form a single connected flame front. Investigation of these ignition sequences in chemical composition space reveal distinct differences between the two. The primary ignition event in the main-chamber is followed by a large concentration of active radicals from the pre-chamber jet, accelerating the chain-branching steps, characterizing what has been referred to as flame ignition. In contrast, the secondary ignition occurs in the absence of active radicals in the pre-chamber jet, hence characterized as jet ignition. Further analysis of the effect of pre-chamber jet characteristics on lean ignition in the main-chamber is conducted by setting up cases with different initial pressure ratios (por) between the two chambers, a non-dimensional parameter, ranging from 1.2 to 3.2. As the initial pressure ratio increases, jet momentum increases, with dual ignition observed in cases above por= 2.2. Case with por= 3.2 lead to misfiring. The effect of ignition sequence on global combustion characteristics of TJI is analyzed. Dual ignition events lead to non-monotonicity in combustion characteristics such as global reaction progress variable, flame penetration, and global heat release rate. In dual ignition events, although the rate of fuel consumption and global heat release rate is initially lower, the secondary ignition leads to a sudden increase in flame surface area, resulting in a sudden jump and promoting the overall performance of the TJI system.

42 ENGINEERING↗