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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Ultrafast pre-solvated dodecane hole capture and subsequent damage of used nuclear fuel extraction ligands DEHBA, DEH i BA, HONTA, CMPO, HEH[EHP] and TBP

Here, two classes of used nuclear fuel (UNF) extraction ligands, amide (DEHBA, DEH i BA, HONTA) and organophosphorus (CMPO, HEH[EHP], TBP), were selected to study radiation induced damage at picosecond to nanosecond timescale using electron pulse radiolysis in n-dodecane (DD) and supported by quantum chemical calculations. Spectra after radiolysis of 200 mM extraction ligands were recorded in DD/0.3 M DCM. Absorption peaks at 365, 365, 400 and 387 nm in case of DEHBA, DEH i BA, HONTA and CMPO respectively are assigned to triplet excited states. Additional absorption peaks at 420, 460 and 600 nm of DEHBA, DEH i BA and HONTA respectively were identified as due to ligand radical cations. A concentration dependent absorption peak at 600 nm in the case of CMPO was observed and assigned due to a combination of CMPO˙ + , (CMPO) 2 ˙ + and possibly a radical degradation product of CMPO. Weak absorption peaks at 650 and 550 nm in case of HEH[EHP] and TBP were observed and tentatively assigned to their radical cations. A two-component DD˙ + decay in the presence of ligands was observed due to different ligand oxidation mechanisms: ultrafast capture of pre-solvated DD holes and diffusive capture of solvated DD holes. At high extraction ligand concentrations (>100 mM), the majority of DD holes were captured via the ultrafast pre-solvated pathway in <10 ps with C 37 values of 389, 401, 270, 374, 458 and 340 mM for DEHBA, DEHiBA, HONTA, CMPO, HEH[EHP] and TBP respectively. Following ultrafast capture, the remainder of DD holes became solvated and were captured with k = (2.32 ± 0.13), (1.78 ± 0.12), (1.38 ± 0.2), (0.98 ± 0.081), (1.09 ± 0.08) and (1.77 ± 0.046) × 10 10 for DEHBA, DEH i BA, HONTA, CMPO, HEH[EHP] and TBP respectively. Subsequent hole transfer from the extraction ligands˙ + to the low IP solute tri-p-tolylamine (TTA) showed only 4–16% hole transfer, most likely indicating ligand˙ + degradation in 0.9–4.6 ns.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Evaporation and scattering of neon, methane, and water from a dodecane flat liquid jet

The evaporation and scattering of Ne, CD 4 , and D 2 O from a dodecane flat liquid jet are investigated in a molecular beam apparatus. The experiment yields translational energy distributions as a function of scattering angle by means of a rotatable mass spectrometer. In the evaporation experiments, one observes a Maxwell–Boltzmann distribution with a cos $θ$ angular distribution superimposed on a weak, isotropic background. The scattering experiments show contributions from impulsive scattering and thermal desorption. At select incident angles for the three systems, angular distributions show super-specular scattering for the impulsive scattering channel, an effect attributed to anisotropic momentum transfer to the liquid surface. The impulsive scattering channel is analyzed with a soft-sphere model to explore energy transfer between the scatterer and liquid as a function of deflection angle. In conclusion, compared to Ne scattering, the polyatomic gases exhibit more thermal desorption and, in the impulsive scattering channel, a higher degree of internal excitation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Nitric Acid and Water Extraction by T2EHDGA in n -Dodecane

Liquid-liquid distribution behavior of nitric acid (HNO3) and water by a diglycolamide ligand, N,N,N',N'-tetra-2-ethylhexyldiglycolamide (T2EHDGA) into n-dodecane diluent was investigated. Spectroscopic FTIR and NMR characterization of the organic extraction solutions indicate T2EHDGA carbonyl coordinates HNO3 and progressively aggregates at high acid conditions. Water extraction increases in the presence of HNO3. The experimentally observed distribution of HNO3 was modeled using the computer program, SXLSQI. The results indicated that the formation of two organic phase species—HNO3·T2EHDGA and (HNO3)2·T2EHDGA—satisfactory describes the acid transport behavior. Temperature dependent solvent extraction studies allowed for determination of thermodynamic extraction constants and ΔH and ΔS parameters for the corresponding extractive processes.

Campbell, Emily L.↗
NASA NTRS1988

Modified reaction mechanism of aerated n-dodecane liquid flowing over heated metal tubes

The degradation mechanism of the n-dodecane was studied using a modified jet fuel thermal oxidation tester containing a sample withdrawal system as a reaction vessel. The reaction products were identified using gas chromatography and mass spectorometry. The soluble products were found to consist mainly of C5-C10 n-alkanes and 1-alkenes, C7-C10 aldehydes, tetrahydrofuran derivatives, dodecanol and dodecanone isomers, dodecyl hydroperoxide (ROOH) decomposition products, and C24 alkane isomers. The data from the experiments agreed with those of Hazlett et al. (1977). It was found that alkyl peroxide radical reactions dominate in the autooxidation temperature regime (at T not above 300 C); the dominant path is for the alkyl peroxyl radical to react bimolecularly with fuel to yield primarily alkyl hydroperoxides. The alkyl peroxide radical also undergoes self-termination and unimolecular isomerization and decomposition reactions, to yield smaller amounts of C12 alcohol plus ketone products and tetrahydrofuran derivatives, respectively.

Reddy, K. T.↗
NASA NTRS2019

Two-Stage Autoignition Dynamics of N-Dodecane Droplets Under Normal Gravity at High Pressures

Experimental observations of two-stage, autoignition characteristics of fiber-supported, n-dodecane fuel droplets under normal gravity are reported for a wide range of ambient temperatures, and pressures varying from 1 atm to 25 atm, which encompasses the fuel critical pressure (~ 18 atm). A high-speed camera is used to obtain backlit images of the autoignition process. During two-stage ignition, a cool-flame front forms below the droplet in the natural convective plume of the fuel vapor originating from the vaporizing droplet, and propagates upward, followed by the formation of a hot-flame kernel that expands rapidly and surrounds the droplet, eventually leading to the classical diffusion flame. Experimentally measured cool, and hot flame formation locations and propagation speeds are presented for varying initial temperatures and pressures. Measured first, and second stage ignition delay times are also reported. The influences of negative temperature coefficient (NTC) regime chemistry on flame starting location, propagation speeds, and ignition delay times are described. The first-stage cool flame characteristics are found to be controlled by both the chemistry, and physical aspects such as droplet evaporation and fuel-oxidizer mixing, while the second-stage hot flame ignition is primarily controlled by chemical kinetics. Further work is currently underway to develop models to quantitatively predict the observed behavior.

Rose, Evan↗
DOE OSTI2021

Radiolytic evaluation of acetohydroxamic acid (AHA) under biphasic (n-dodecane and TBP/DEHBA/DEHiBA) used nuclear fuel reprocessing conditions

Acetohydroxamic acid (AHA) has been proposed as a substitute for uranium(IV) and hydrazine as a plutonium complexant and neptunium reductant for simplified, single-cycle used nuclear fuel reprocessing flowsheets. However, the chemical behavior of AHA in an intense multi-component radiation field is poorly understood, especially under representative biphasic reprocessing solvent system conditions. In response to this critical knowledge gap, this study has investigated the gamma radiolytic integrity of AHA in aqueous nitric solutions in contact with an organic phase, comprising current and future reprocessing ligands (TBP, DEHBA, and DEHiBA) dissolved in n-dodecane diluent. Our data show negligible effect of the organic phase on the radiolytic behavior of AHA compared to complementary single-phase experiments.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2017

All-Atom Molecular Dynamics Study of Water–Dodecane Interface in the Presence of Octanol

In this work, classical atomistic molecular dynamics (MD) simulations were performed to investigate the structural properties of octanol at water/dodecane interface. Multiple combinations of simulation conditions and force fields were employed in order to :obtain high fidelity interfacial structure. The analysis of noncovalent interactions shows that the convergence of interfacial octanol distribution requires a simulation time scale larger than 100 ns. Finite size effect diminishes with increasing dimension of simulation box both laterally and vertically. In the largest simulated systems with vanishing finite size effect, the additive CHARMM force field shows similar interfacial aggregation behavior with the DRUDE polarizable model. Self-assembly of octanol molecules at water/oil interface is observed, expected to reduce;the free energy barrier between water phase and oil phase. This work provides an MD simulation benchmark for structural study of complex liquid/liquid interface with cosurfactant reducing interfacial tension between two immiscible phases.

Qiao, Baofu↗