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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Variable Gravity Effects on the Cooling Performance of a Single Phase Confined Spray

The objective of this paper is to discuss the testing of a spray cooling experiment designed to be flown on NASA's KC-135 Reduced Gravity Testing Platform. Spray cooling is an example of a thermal management technique that may be utilized in high flux heat acquisition and high thermal energy transport concepts. Many researchers have investigated the utility of spray cooling for the thermal management of devices generating high heat fluxes. However, there has been little research addressing the physics and ultimate performance of spray cooling in a variable gravity environment. An experimental package, consisting of a spray chamber coupled to a fluid delivery loop system, was fabricated for variable gravity flight tests. The spray chamber contains two opposing nozzles spraying on target Indium Tin Oxide (ITO) heaters. These heaters are mounted on glass pedestals, which are part of a sump system to remove unconstrained liquid from the test chamber. Liquid is collected in the sumps and returned to the fluid delivery loop. Thermocouples mounted in and around the pedestals are used to determine both the heat loss through the underside of the IT0 heater and the heat extracted by the spray. A series of flight tests were carried out aboard the KC-135, utilizing the ability of the aircraft to produce various gravity conditions. During the flight tests, for a fixed flow rate, heat input was varied at 20, 30, 50, and 80W with variable gravities of 0.01, 0.16, 0.36, and 1.8g. Flight test data was compared to terrestrial baseline data in addition to analytical and numerical solutions to evaluate the heat transfer in the heater and support structure . There were significant differences observed in the spray cooling performance as a result of variable gravity conditions and heat inputs. In general, the Nussult number at the heater surface was found to increase with decreasing gravity conditions for heat loads greater than 30W.

Michalak, Travis↗
NASA NTRS2004

Microfluidic Devices for Chemical and Biochemical Analysis in Microgravity

One often touted benefit of "Lab-on-a-Chip" devices is their potential for use in remote environments. The ultimate remote environment is outer space, and NASA has multiple needs in the area of analytical sensing capability in such an environment. In particular, we are interested in integrating microfluidic devices with NASA bioreactor systems. In such an integrated system, the microfluidic device will serve as a biosensor and be used for both feedback control and for detecting various bioproducts produced by cells cultured in the NASA bioreactors. As a first step in demonstrating the ability of microfluidic devices to operate under the extreme environmental conditions found in outer space, we constructed a portable, battery operated platform for testing under reduced gravity conditions on a NASA KC-135 reduced gravity research aircraft, (AKA "the vomit comet"). The test platform consisted of a microchip, two 0-8kV high voltage power supplies, a high voltage switch, a solid-state diode-pumped green laser, a channel photomultiplier, and an inertial mass measurement unit, all under the control of a laptop computer and powered by 10 D-cell alkaline batteries. Over the course of 4 KC-135 flights, 1817 fast electrophoretic separations of 4 amino acids and/or proteins were performed in a variety of gravitational environments including zero-G, Martian-G, lunar-G, and 2-G. Results from these experiments will be presented and discussed.

Roman, Gregory T.↗
NASA NTRS2007

Hydrodynamic Force on a Cylinder Oscillating at Low Frequency

The hydrodynamic force on a cylinder oscillating transversely to its axis is a nonlinear function of the displacement amplitude x0. We report measurements and numerical calculations of the force at frequencies low enough that delta > R, where delta is the viscous penetration length and R is the cylinder radius. For small amplitudes, the numerically calculated Fourier transform of the force per unit length, F(sub small), agrees with Stokes' analytical calculation. For larger amplitudes, the force per unit length found by both calculation and measurement is F = F(sub small)C (x(sub 0)/delta,R/delta). The complex function C depends only weakly on R/delta, indicating that x0/delta is more appropriate as a scaling variable than the Keulegan-Carpenter number KC = pi*x(sub 0)/R. The measurements used a torsion oscillator driven at frequencies from 1 to 12 Hz while immersed in dense xenon. The oscillator comprised cylinders with an effective radius of R = 13.4 micron and oscillation amplitudes as large as x(sub 0)/delta = 4 (corresponding to KC as large as 71). The calculations used similar conditions except that the amplitudes were as large as x0/delta = 28.

Berg, Robert F.↗
NASA NTRS2002

Fluid Interfaces of Triangular Containers in Reduced Gravity Environments

Capillary dominated fluid dynamics will be examined in a reduced-gravity environment onboard the KC-135; in particular, the behavior of the lower portion of the meniscus in triangular tank geometries. Seven clear acrylic tanks were constructed to view seven angles of the four geometries. Silicon oil with two different viscosities, 2cs and 5cs silicon oil, were used on different days of the flight. Six tanks and one control tank are filled with a certain viscosity fluid for each flight day. During each parabola, three tanks are tested at time. The experimental tanks are exchanged between parabola sets on the KC-135. The 60deg -60deg -60deg control tank is viewed throughout the flight. To gather data, two digital video cameras and one digital still camera are placed perpendicular the viewing surface. To provide a greater contrast in the meniscus, an EL backlighting sheet was used to backlight the tanks. These images and video are then digitized, passed through NASA's mini-tracker software, and compared to a theory published my M. M. Weislogel, "Fluid Interface Phenomena in a Low-Gravity Environment: Recent Results from Drop Tower Experimentation." By focusing on a lower portion of the meniscus and using longer periods of reduced gravity, this experiment may confirm that a stationary point exists on the fluid surface. This information will enable better designing of propellant management devices, especially satellite propellant refilling and gas venting. Also, biological and material processing systems in reduced gravity environments will benefit from this data.

Guttromson, Jayleen↗
DOE OSTI2021

Effects of Heave Plate Topology on Reaction Forces

Multi-body wave energy converters often rely on "heave plates" to generate the reaction forces required for energy harvesting. However, the influence of threedimensional heave plate topology on these reaction forces is relatively unexplored in the literature. Using laboratory experiments, we investigate the reaction forces generated by three distinct heave plate topologies: A flat hexagonal plate, an open hexagonal-conic, and an enclosed hexagonalconic (i.e., interior cavity flooded with water). Though the flat plate is the least massive of the topologies, it generates the greatest total reaction force for nearly all experimental cases due to higher fluid force. Our results also demonstrate that the flat plate generally experiences the greatest force variability between the three topologies, especially during relatively large oscillations (KC greater than 2). Globally, force variability increases with the Keulegan Carpenter (KC) number. These results highlight the importance of heave plate topology on multi-body point wave energy converter performance.

heave plate↗
DOE OSTI2022

Mechanistic Elucidation of Electronically Conductive PEDOT:PSS Tailored Binder for a Potassium‐Ion Battery Graphite Anode: Electrochemical, Mechanical, and Thermal Safety Aspects

Potassium-ion batteries (KIBs) are considered more appropriate for grid-scale storage than lithium-ion batteries (LIBs) due to similar operating chemistry, abundant precursors, and compatibility with low-cost graphite anodes. However, a larger ion reduces rate capabilities and exacerbates capacity fading from volumetric expansion. In this report, conductive polymer, poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS), is substituted for standard insulating polyvinylidene fluoride (PVDF). Half-cells using carbon black (CB) in continuously conductive PEDOT:PSS/CB binder outperforms PVDF/CB by mitigating electrically isolated “dead” graphite, improving 100 cycle capacity retention at C/10 from 63 to 80%. Enhanced electrical contact with PEDOT:PSS/CB also reduces ion impedance and improves rate capabilities. Without CB however, PEDOT:PSS binder performs poorly in electrochemical studies despite promising ex situ electronic conductivity. This discrepancy is mechanistically elucidated through identification of redox activity between PEDOT:PSS and K + which results in high impedances in the anode operating voltage window. Additionally, the impact of conducting binder on mechanical properties and thermal safety of the anode is investigated. Brittleness and poor wettability of PEDOT:PSS are identified as issues, but greater stability against reactive KC 8 reduces overall heat generation. Binder substitution offers a promising means of mitigating issues with current KIB anodes regardless of active material, and the work herein addresses issues towards further improvement.

electrochemical impedance spectroscopy↗
DOE OSTI2020

Synthesis of Ln II ‐in‐Cryptand Complexes by Chemical Reduction of Ln III ‐in‐Cryptand Precursors: Isolation of a Nd II ‐in‐Cryptand Complex

Abstract Lanthanide triflates have been used to incorporate Nd III and Sm III ions into the 2.2.2‐cryptand ligand (crypt) to explore their reductive chemistry. The Ln(OTf) 3 complexes (Ln=Nd, Sm; OTf=SO 3 CF 3 ) react with crypt in THF to form the THF‐soluble complexes [Ln III (crypt)(OTf) 2 ][OTf] with two triflates bound to the metal encapsulated in the crypt. Reduction of these Ln III ‐in‐crypt complexes using KC 8 in THF forms the neutral Ln II ‐in‐crypt triflate complexes [Ln II (crypt)(OTf) 2 ]. DFT calculations on [Nd II (crypt)] 2+ ], the first Nd II cryptand complex, assign a 4f 4 electron configuration to this ion.

Huh, Daniel N.↗
DOE OSTI2022

Terminal and Super‐Basic Parent Imides of Hafnium

Abstract A dinuclear hafnium complex containing the parent imido ligand [(PN)(PNC)Hf=NH{μ 2 ‐K}] 2 ( 2 ) (PN − =(N‐(2‐P i Pr 2 ‐4‐methylphenyl)‐2,4,6‐Me 3 C 6 H 2 ; PNC 2− =(N‐(2‐P i Pr 2 ‐4‐methylphenyl)‐2,4,6‐CH 2 Me 2 C 6 H 2 ), was prepared by reduction of the bisazide trans‐[(PN) 2 Hf(N 3 ) 2 ] ( 1 ) with two equiv of KC 8 . Encapsulation of K + in 2 with crown‐ether or cryptand affords the first discrete salt [K(encap)][(PN)(PNC)Hf≡NH] (encap=18‐crown‐6(THF) 2 , 3 ; 2,2,2‐Kryptofix, 4 ), featuring a terminal parent imide and possessing some of the shortest Hf−N bond lengths known to date. DFT calculations revealed formation of 2 to proceed via an extremely basic monomeric nitrido, [(PN) 2 Hf≡N] − ( A ), having a computed p K BH+ of ∼57 followed by heterolytic splitting of an inert 1,2‐CH bond of a benzylic methyl group across the Hf≡N triple bond in A . An electronic structure analysis reveals A to possess a covalent Hf≡N triple bond and of super‐basic character. We also showcase reactivity of the Hf≡NH bond with various electrophiles.

Chemistry↗
DOE OSTI2021

Synthesis of Non-Aqueous Neptunium(III) Halide Solvates from NpO 2

We report two Np(III) halides, NpI 3 (THF) 4 and NpBr 3 (THF) 4 , have been prepared and isolated in high yields as described in this work. Starting with neptunia (NpO 2 ), NpCl 4 (DME) 2 was first generated in an updated, higher yielding synthesis than what was previously reported by using HCl/HF. This material was then reduced with KC 8 , followed by subsequent ligand exchange, to generate NpBr 3 (THF) 4 and NpI 3 -(THF) 4 . Full characterization by single-crystal X-ray crystallography, 1 H NMR spectroscopy and electronic absorption spectroscopy confirmed the molecular formulas and oxidation states. These trivalent materials are straightforward to synthesize and can be used as starting materials for non-aqueous Np(III) chemistry, obviating the need for rare and restricted Np metal and elemental halogens.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Realization of an Elusive U(III) Imido Complex

Abstract Reduction of Cp*( Tripp TerN)UI with KC 8 generates (KCp*( Tripp TerN)UI) 2 , the first example of a trivalent uranium imido, a previously elusive species, which are commonly unstable. Experimental and computational results indicate that the K + coordination is responsible for this isolable U(III) monoimido complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

iSPECTRON: a simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software

We introduce iSPECTRON, an open source (under the Educational Community License version 2.0) program that parses data from common quantum chemistry software (NWChem, OpenMolcas, Gaussian, Cobramm, etc.), produces the input files for the simulation of linear and nonlinear spectroscopy of molecules with the Spectron code, and analyzes the spectra with a broad range of tools. Vibronic spectra are expressed in term of the electronic eigenstates, obtained through quantum chemistry computations, and vibrational/bath effects are incorporated in the framework of the displaced harmonic oscillator model, where all required quantities are computed at the Franck-Condon point. The code capabilities are illustrated by simulating linear absorption, transient absorption and two dimensional electronic spectra of the pyrene molecule. Two levels of electronic structure theory, TDDFT (with NWChem) and RASSCF/RASPT2 (with OpenMolcas), are compared where possible. Acknowledgements: F.S., A.N., D.R.N., N.G., S.M, M.G. acknowledge support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division under Award Nos. DE-SC0019484, KC-030103172684. The Spectron code was developed with support from the National Science Foundation (Grant CHE- 1953045). This research benefited from computational resources provided by EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle Memorial Institute for the United States Department of Energy under DOE Contract No. DE-AC05-76RL1830.

Segatta, Francesco↗
DOE OSTI2026

Interfacial and Kinetic Origins of Voltage Loss in Neutral Zinc‐Air Batteries

Rechargeable zinc-air batteries are promising candidates for grid-scale energy storage; however, their practical deployment is limited by oxygen electrocatalysis inefficiencies and interfacial instabilities, particularly outside conventional alkaline electrolytes. Here, in this work, zinc-air batteries operating under neutral electrolyte conditions using ZnCl 2 soaked KC-PAA-PAM gel polymer electrolytes and electrochemically synthesized Ni/Fe layered double hydroxide electrocatalysts is investigated. Ni/Fe-LDH is intentionally employed as an OER-biased benchmark catalyst to diagnose electrolyte and interface driven limitations rather than as a bifunctional ORR/OER solution. Full cells exhibit highly stable cycling over hundreds of hours, yet operate at substantially suppressed charge and discharge voltages relative to the thermodynamic value. Electrochemical impedance analysis shows that ohmic losses contribute only minimally to this voltage suppression. Post-mortem X-ray photoelectron spectroscopy reveals metallic zinc accumulation on the air cathode and chloride-containing species on the anode, indicating parasitic interfacial processes. Synchrotron-based soft X-ray absorption spectroscopy confirms stable Ni 2+ and Fe 3+ oxidation states during cycling, consistent with OER-biased catalytic behavior, while neutral-electrolyte oxygen evolution measurements demonstrate strong electrolyte-induced suppression of oxygen kinetics. Together, these results show that electrolyte chemistry and cathode-side parasitic processes, rather than catalyst identity alone, dominate voltage losses in neutral zinc-air batteries, providing mechanistic insight into the fundamental challenges associated with neutral electrolyte operation.

Long duration energy storage↗
DOE OSTI2021

Characterizing Reactive Transport Behavior in a Three-Dimensional Discrete Fracture Network

While several studies have linked network and in-fracture scale properties to conservative transport behavior in subsurface fractured media, studies on reactive transport cases remain relatively underdeveloped. In this study, we explore the behavior of an irreversible kinetic reaction during the interaction of two solute plumes, one consisting of species A and the other species B. When the plumes converge, these species react kinetically to form a new species C via A+B→kC. This reactive system is studied using a three-dimensional discrete fracture network (DFN) model coupled with reactive Lagrangian particle tracking. We find that the interplay of network topology and chemical properties of the reactive solutes controls reactive transport processes. The network topology drives species A and B together, and the chemical properties dictate whether and how quickly a reaction occurs. Results demonstrate that reactions are most likely to occur in high-velocity fractures that make up the network backbone. The interplay between species’ chemical properties and transport is characterized by a non-dimensional Damköhler (Da) number. We show that the spatial distribution of reactions is sensitive to Da, which subsequently influences late-time tailing behavior in outlet breakthrough time distributions. The results of this study provide initial insights into how an irreversible reaction occurs during transport in a fracture network, using a methodology that can be applied to study reactive transport in a wide range of fractured media environments and contexts.

58 GEOSCIENCES↗
DOE OSTI2020

Determination of the N–H Bond Dissociation Free Energy in a Pyridine(diimine)molybdenum Complex Prepared by Proton-Coupled Electron Transfer

The pyridine(diimine) molybdenum bis(imido) complex, ( iPr PDI)Mo(=NTol) 2 (Tol = 4-methylphenyl) was synthesized by addition of two equivalents of 4-methylphenylazide to a corresponding molybdenum benzene derivative, ( iPr PDI)Mo(η 6 -C 6 H 6 ) ( iPr PDI = 2,6-(2,6-iPr 2 C 6 H 3 N=CMe) 2 C 5 H 3 N). Protonation of ( iPr PDI)Mo(=NTol) 2 with 2,6-lutinidum triflate yielded a cationic molybdenum amido complex, [( iPr PDI)Mo(NHTol)(=NTol)][OTf], which was further transformed into the neutral molybdenum amido complex, ( iPr PDI)Mo(NHTol)(=NTol) by reduction with zinc powder. A series of spectroscopic, synthetic and pK a determination studies along with electrochemical measurements by the protonation-reduction pathway were used to establish an N–H bond dissociation free energy (BDFE) between 65-69 kcal/mol for the molybdenum imido-amido compound, ( iPr PDI)Mo(NHTol)(=NTol). Full molecule DFT studies provided a computed value of 61 kcal/mol. By contrast, reduction of ( iPr PDI)Mo(=NTol) 2 with KC 8 afforded the corresponding anionic molybdenum complex, K[( iPr PDI)Mo(=NTol) 2 ] that has a potassium cation intercalated with the pyridine and the tolyl groups. Protonation of K[( iPr PDI)Mo(=NTol) 2 ] with the weak amidinium acids [TBD(H)][BArF 24 ] (TBD = triazabicyclodecene, BArF 24 = B[3,5-(CF 3 ) 2 C 6 H 3 ] 4 ) also produced the neutral molybdenum amido complex, ( iPr PDI)Mo(NHTol)(=NTol). Measurement of the pKa and oxidation potential of K[( iPr PDI)Mo(=NTol) 2 ] provided a range of 69-73 kcal/mol for the N–H BDFE of ( iPr PDI)Mo(NHTol)(=NTol), in good agreement with the protonation-reduction route and completing the square scheme. The similar pK a and redox potentials obtained from each pathway demonstrate that both sequences are energetically feasible for PCET events. This study on the determination of N–H BDFE of the molybdenum amido complex renders fundamental insight into the N 2 reduction cycle by proton-coupled electron transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Convenient Syntheses of Trivalent Uranium Halide Starting Materials without Uranium Metal

Low-valent uranium coordination chemistry continues to rely heavily on access to trivalent starting materials, but these reagents are typically prepared from uranium turnings, which are becoming increasingly difficult to acquire. Here we report convenient syntheses of UI 3 (THF) 4 (THF = tetrahydrofuran) and UBr 3 (THF) 4 from UCl 4 , a more accessible uranium starting material that can be prepared from commercially available uranium oxides. UCl 3 (THF) 2 (1), UBr 3 (THF) 4 (2), and UI 3 (THF) 4 (3) were prepared by single-pot reductions from UCl 4 using KH and KC 8 and converted to 2 or 3 by halide exchange with the corresponding Me 3 SiX (where X = Br or I). Reduction of UI 4 (Et 2 O) 2 (4; Et 2 O = diethyl ether) and UI 4 (1,4-dioxane) 2 (5) was also shown to cleanly yield 3. Complex 1 was also synthesized separately by the addition of anhydrous HCl to U(BH 4 ) 3 (THF) 2 , which was prepared by thermal reduction of U(BH 4 ) 4 . All three trivalent uranium halide complexes were isolated in high crystalline yields (typically 85–99%) and their formulations were confirmed by single-crystal X-ray diffraction, elemental analysis, and 1 H NMR and IR spectroscopy. Elemental analysis conducted on triplicate samples of 1–3 exposed to vacuum for different time intervals revealed significant THF loss for all three complexes in as little as 15 min. Altogether, these results offer expedient entry into low-valent uranium chemistry for researchers lacking access to uranium turnings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Synthesis and Characterization of Divalent Samarium and Thulium N , N -Dimethylaminodiboranates

Here, the syntheses and molecular structures of new Sm II and Tm II N,N-dimethylaminodiboranate (DMADB) complexes are described. Treating SmI 2 (THF) 2 with Na(H 3 BNMe 2 BH 3 ) in THF results in the formation of Sm(H 3 BNMe 2 BH 3 ) 2 (THF) 3 (1), which can be readily converted to Sm(H 3 BNMe 2 BH 3 ) 2 (DME) 2 (DME = 1,2-dimethoxyethane) or Sm(H 3 BNMe 2 BH 3 ) 2 (diglyme) by exchange with the corresponding ether. We also show that Sm(H 3 BNMe 2 BH 3 ) 2 (THF) 3 can be prepared by reduction of the SmIII compound Sm(H 3 BNMe 2 BH 3 ) 3 (THF) with KC 8 and that addition of 18-crown-6 to this reaction mixture results in the formation of the Sm II compound Sm(H 3 BNMe 2 BH 3 ) 2 (18-crown-6). In a similar fashion, two new Tm II complexes have been synthesized: treatment of TmI 2 in THF with Na(H 3 BNMe 2 BH 3 ) results in the formation of Tm(H 3 BNMe 2 BH 3 ) 2 (THF) 2 and Tm(H 3 BNMe 2 BH 3 ) 2 (THF) 3 , which form a cocrystal. IR data and elemental analyses are reported for all the new compounds, as are their crystal structures. 1 H and 11 B NMR data are provided where available.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Synthesis of Parent Acetylide and Dicarbide Complexes of Thorium and Uranium and an Examination of Their Electronic Structures

The reaction of [AnCl(NR 2 ) 3 ] (An = U or Th; R = SiMe 3 ) with NaCCH and tetramethylethylenediamine (TMEDA) results in the formation of [An(C≡CH)(NR 2 ) 3 ] (1, An = U; 2, An = Th), which can be isolated in good yields after workup. Similarly, the reaction of 3 equiv of NaCCH and TMEDA with [AnCl(NR 2 ) 3 ] results in the formation of [Na(TMEDA)][An(C≡CH) 2 (NR 2 ) 3 ] (4, An = U; 5, An = Th), which can be isolated in fair yields after workup. The reaction of 1 with 2 equiv of KC 8 and 1 equiv of 2.2.2-cryptand in tetrahydrofuran results in formation of the uranium(III) acetylide complex [K(2.2.2-cryptand)][U(C≡CH)(NR 2 ) 3 ] (3). Thermolysis of 1 or 2 results in formation of the bimetallic dicarbide complexes [{An(NR 2 ) 3 } 2 (μ,η 1 :η 1 -C 2 )] (6, An = U; 7, An = Th), whereas the reaction of 1 with [Th{N(R)(SiMe 2 CH 2 )}(NR 2 ) 2 ] results in the formation of [U(NR 2 ) 3 (μ,η 1 :η 1 -C 2 )Th(NR 2 ) 3 ] (8). The 13 C NMR chemical shifts of the α-acetylide carbon atoms in 2, 5, and 7 exhibit a characteristic spin–orbit-induced downfield shift, due to participation of the 5f orbitals in the Th–C bonds. Furthermore, magnetism measurements demonstrate that 6 displays weak ferromagnetic coupling between the uranium(IV) centers (J = 1.78 cm –1 ).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗