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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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NASA NTRS1959

Longitudinal Laminar Flow Between Cylinders Arranged in Regular Array

The increasing complexity of heat transfer and process situations which involve fluid flow has demanded the frequent use of flow passages of unusual geometrical configuration. The present investigation is concerned with one such novel configuration, namely the longitudinal flow between solid cylindrical rods which are arranged in regular array. A schematic diagram of the situation under study. The rods may be located either in triangular or square array. The flow will be taken to be laminar and fully developed. The aim of this analysis is to determine the pressure drop, shear stress, and velocity-distribution characteristics of the system. The starting point of this study is the basic law of momentum conservation. The resulting differential equation has been solved in an approximate, but almost exact, manner by the use of truncated trigonometric series. Results are obtained over a wide range of porosity values for both the triangular and square arrays. Heat transfer has not been considered. The configuration under investigation has potential application in compact heat exchangers for nuclear reactors and other situations. Further the results should also be of interest in the theory of flow through unconsolidated porous beds (ia, 9a). The only related analytical work known to the authors is that of Emersleben (S), who considered only the square array. His rather involved solution, based on complex zeta functions, appears to be valid only at high porosities. Experiments covering a porosity range of 0.093 to 0.984 have been made by Sullivan (4) using parallel-oriented fibers, most of the tests being for fibers in random array. These previous investigations will be compared with the present theory in a later section.

Sparrow, E. M.↗
DOE OSTI2024

Double Hydroxide Nanocatalysts for Urea Electrooxidation Engineered toward Environmentally Benign Products

Abstract Recent advancements in the electrochemical urea oxidation reaction (UOR) present promising avenues for wastewater remediation and energy recovery. Despite progress toward optimized efficiency, hurdles persist in steering oxidation products away from environmentally unfriendly products, mostly due to a lack of understanding of structure‐selectivity relationships. In this study, the UOR performance of Ni and Cu double hydroxides, which show marked differences in their reactivity and selectivity is evaluated. CuCo hydroxides predominantly produce N 2 , reaching a current density of 20 mA cm geo −2 at 1.04 V – 250 mV less than NiCo hydroxides that generate nitrogen oxides. A collection of in‐situ spectroscopies and scattering experiments reveal a unique in situ generated Cu (2‐x)+ ‐OO −• active sites in CuCo, which initiates nucleophilic substitution of NH 2 from the amide, leading to N‐N coupling between * NH on Co and Cu. In contrast, the formation of nitrogen oxides on NiCo is primarily attributed to the presence of high‐valence Ni 3+ and Ni 4+ , which facilitates N‐H activation. This process, in conjunction with the excessive accumulation of OH − ions on Jahn‐Teller (JT) distorted Co sites, leads to the generation of NO 2 − as the primary product. This work underscores the importance of catalyst composition and structural engineering in tailoring innocuous UOR products.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Stochastic mean-field theory and applications to multinucleon transfer and kinetic energy dissipation processes in heavy-ion collisions

In this Review article, a brief description of the stochastic mean-field (SMF) theory for describing reaction dynamics in low-energy heavy-ion collisions at bombarding energies in the vicinity of the Coulomb barrier is presented. In these collisions, as a result of strong Pauli blocking, binary nucleon collisions do not have a significant effect on the dissipation and fluctuations. At low energies, the mean-field fluctuations, due to initial correlations, have a dominant effect on fluctuations of macroscopic variables. The SMF theory proposes the determination of an ensemble of single-particle density matrices by specifying random initial fluctuations according to a distribution law. Employing an ensemble of single-particle density matrices, not only the mean values but also the distribution functions of the one-body observables can be determined. If the di-nuclear structure is maintained in heavy-ion collisions, such as deep inelastic collisions and fast quasi-fission reactions, a much simpler description of the reaction mechanism can be derived in terms of several macroscopic variables such as mass and charge asymmetry, and relative linear and relative angular momentum. In this case, by geometric projection of the SMF equations, it is possible to derive the quantal Langevin equations for macroscopic variables. As an application of quantal transport description, an analysis of multinucleon transfers and kinetic energy dissipation and fluctuations is presented for selected quasi-fission reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Impact of 2D–3D Heterointerface on Remote Epitaxial Interaction through Graphene

Remote epitaxy has drawn attention as it offers epitaxy of functional materials that can be released from the substrates with atomic precision, thus enabling production and heterointegration of flexible, transferrable, and stackable freestanding single-crystalline membranes. In addition, the remote interaction of atoms and adatoms through two-dimensional (2D) materials in remote epitaxy allows investigating and utilizing electrical/chemical/physical coupling of bulk (3D) materials via 2D materials (3D-2D-3D coupling). Here, we unveil the respective roles and impacts of the substrate material, graphene, substrate-graphene interface, and epitaxial material for electrostatic coupling of these materials, which governs cohesive ordering and can lead to single-crystal epitaxy in the overlying film. Further, we show that simply coating a graphene layer on wafers does not guarantee successful implementation of remote epitaxy, since atomically precise control of the graphene-coated interface is required, and provide key considerations for maximizing the remote electrostatic interaction between the substrate and adatoms. This was enabled by exploring various material systems and processing conditions, and we demonstrate that the rules of remote epitaxy vary significantly depending on the ionicity of material systems as well as the graphene-substrate interface and the epitaxy environment. The general rule of thumb discovered here enables expanding 3D material libraries that can be stacked in freestanding form.

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

New Perspective on Electron Transfer through Molecules

Motivated by experiments which display unusual length and temperature effects for electron transfer in the nanometer length regime, we propose a new approach for describing long range electron transfer (ET) processes through molecules. We posit that the electron reorganization in the molecules (e.g., the electronic polarization of a macromolecule or organic film by an applied electric potential, or the injected charge generating a dipole moment) should be included in the description. We numerically solve a one-dimensional model for the electron transport, which includes electron-electron interactions explicitly; and we show that it generates a power law distance dependence for electron similar to that observed in experiments. The model does not include vibrations explicitly and should be consistent with the weak temperature dependences observed experimentally. This approach emphasizes the need to treat the electronic changes in the molecule(s) more explicitly to understand the behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Delocalized Excitation Transfer in Open Quantum Systems with Long-Range Interactions

The interplay between coherence and system-environment interactions is at the basis of a wide range of phenomena, from quantum information processing to charge and energy transfer in molecular systems, biomolecules, and photochemical materials. In this work, we use a Frenkel exciton model with long-range interacting qubits coupled to a damped collective bosonic mode to investigate vibrationally assisted transfer processes in donor-acceptor systems featuring internal substructures analogous to light-harvesting complexes. We find that certain delocalized excitonic states maximize the transfer rate and that the entanglement is preserved during the dissipative transfer over a wide range of parameters. We investigate the reduction in transfer caused by static disorder, white noise, and finite temperature and study how transfer efficiency scales as a function of the number of dimerized monomers and the component number of each monomer, finding which excitonic states lead to optimal transfer. Finally, we provide a realistic experimental setting to realize this model in analog trapped-ion quantum simulators. Analog quantum simulation of systems comprising many and increasingly complex monomers could offer valuable insights into the design of light-harvesting materials, particularly in the nonperturbative intermediate parameter regime examined in this study, where classical simulation methods are resource intensive.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Mass, momentum, and energy transfer in supersonic aerosol deposition processes

Aerosol deposition (AD) can lead to the formation of dense coatings via deposition of particles from a gas flow; in AD the aerosol is passed through a converging-diverging nozzle, facilitating inertial particle impaction on a desired substrate at supersonic particle velocities. Unique from thermal spray methods, AD can be applied near room temperature and unique from cold spray, in AD the aerosol is typically at atmospheric pressure upstream of the nozzle. Though AD has been successfully demonstrated previously, a number of aspects related to particle motion in AD systems remain poorly understood. In this work, we simulated compressible flow field profiles and particle trajectories for typical AD working conditions for a slit type converging-diverging nozzle with a planar substrate. In examining the fluid flow profile, we show that the velocity and pressure profiles, as well as the shock structure are sensitive to the upstream and downstream operating pressures of the nozzle. These ultimately affect particle impaction speed. Importantly, in AD, the particle drag regime is dynamic; both particle Knudsen numbers and Mach numbers can vary by orders of magnitude. To aid particle trajectory simulations, we trained a neural network to predict the drag force on the particles based on existing experimental data, theoretical limits, and new direct simulation Monte Carlo (DMSC) results. The neural network based drag law, which depends upon both Mach and Knudsen numbers, shows better agreement with the DSMC simulation data than pre-existing correlations. With it, particle trajectory simulation results reveal that for a given particle density, there exists an optimal particle diameter to maximize particle impaction speed. We also find that in AD particles undergo size dependent inertial focusing, i.e. there is a particular particle diameter where the particle deposition linewidth is minimized. Particles smaller than this diameter are underfocused, and particles larger than this are overfocused, and hence have larger deposition linewidths in both cases. Using trajectory simulations, we additionally develop a framework that can be used to evaluate the position-dependent mass, momentum and kinetic energy fluxes to the deposition substrate for any aerosol size distribution function upstream the nozzle. It is shown for typical aerosol concentrations achievable in the laboratory, the kinetic energy flux can approach a magnitude normally observed in convective heat transfer with phase change, hence translational kinetic energy to thermal energy transfer in AD is likely the key contributor to the formation of dense coatings.

42 ENGINEERING↗
DOE OSTI2021

PCET-Based Ligand Limits Charge Recombination with an Ir(III) Photoredox Catalyst

Upon photoinitiated electron transfer, charge recombination limits the quantum yield of photoredox reactions for which the rates for the forward reaction and back electron transfer are competitive. Taking inspiration from a proton-coupled electron transfer (PCET) process in Photosystem II, here a benzimidazole-phenol (BIP) has been covalently attached to the 2,2'-bipyridyl ligand of [Ir(dF(CF 3 )ppy) 2 (bpy)][PF 6 ] (dF(CF 3 )ppy = 2-(2,4-difluorophenyl)-5-(trifluoromethyl)pyridine; bpy = 2,2'-bipyridyl). Excitation of the [Ir(dF(CF 3 )ppy) 2 (BIP-bpy)][PF 6 ] photocatalyst results in intramolecular PCET to form a charge-separated state with oxidized BIP. Subsequent reduction of methyl viologen dication (MV 2+ ), a substrate surrogate, by the reducing moiety of the charge separated species demonstrates that the inclusion of BIP significantly slows the charge recombination rate. The effect of ~24-fold slower charge recombination in a photocatalytic phthalimide ester reduction resulted in a greater than 2-fold increase in reaction quantum efficiency.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Transfer reactions in 206 $\mathrm{Pb}$ + 118 $\mathrm{Sn}$: From quasielastic to deep-inelastic processes

Here, we measured multinucleon transfer reactions for the 206 Pb+ 118 Sn system at E lab =1200 MeV by employing the large solid angle magnetic spectrometer PRISMA. Differential and total cross sections and Q-value distributions have been obtained for a variety of neutron and proton pick-up and stripping channels. The Q-value distributions show how the quasi-elastic and deep inelastic processes depend on the mass and charge of the transfer products. The corresponding cross sections have been compared with calculations performed with the GRAZING code. An overall good agreement is found for most of the few nucleon transfer channels. The underestimation of the data for channels involving a large number of transferred nucleons indicates that more complicated processes populate the given isotopes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Activation of Transition Metal (Fe, Co and Ni)-Oxide Nanoclusters by Nitrogen Defects in Carbon Nanotube for Selective CO 2 Reduction Reaction

The electrochemical carbon dioxide reduction reaction (CO2RR), which can produce value-added chemical feedstocks, is a proton-coupled-electron process with sluggish kinetics. Thus, highly efficient, cheap catalysts are urgently required. Transition metal oxides such as CoO x , FeO x , and NiO x are low-cost, low toxicity, and abundant materials for a wide range of electrochemical reactions, but are almost inert for CO 2 RR. Here, we report for the first time that nitrogen doped carbon nanotubes (N-CNT) have a surprising activation effect on the activity and selectivity of transition metal-oxide (MO x where M = Fe, Ni, and Co) nanoclusters for CO 2 RR. MO x supported on N-CNT, MOx/N-CNT, achieves a CO yield of 2.6–2.8 mmol cm -2 min -1 at an overpotential of -0.55V, which is two orders of magnitude higher than MO x supported on acid treated CNTs (MOx/O-CNT) and four times higher than pristine N-CNT. The faraday efficiency for electrochemical CO 2 -to-CO conversion is as high as 90.3% at overpotential of 0.44V. Both in-situ XAS measurements and DFT calculations disclose that MO x nanoclusters can be hydrated in CO 2 saturated KHCO 3 , and the N defects of N-CNT effectively stabilize these metal hydroxyl species under carbon dioxide reduction reaction conditions, which can split the water molecules and provide local protons to inhibit the poisoning of active sites under carbon dioxide reduction reaction conditions.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Knowledge-based process control and diagnostics for orbital cryogen transfer

AFDex is a rule based system designed to provide intelligent process control, diagnosis, and error recovery for a Shuttle based cryogenic experiment, SHOOT (Superfluid Helium On-Orbit Transfer). This paper describes the AFDex system in the context of traditional associative, model-based, and qualitative systems and discusses the implications of this first expert system in space.

Raymond, Eric A.↗
DOE OSTI2024

Effect of Molecular Conformation on Intermolecular Interactions and Photovoltaic Performances of Giant Molecule Acceptors

The molecular conformation of giant molecule acceptors (GMAs) plays a significant role in regulating the intermolecular interactions and their photovoltaic performances in organic solar cells (OSCs). For the linear GMA GT‐l, the stronger homo‐molecular interaction causes its aggregation being weakly affected by the donor, thus forming an ordered molecular stacking and proper phase separation in its blend film. The star‐shaped GMA GT‐s‐based blend film shows a dominant hetero‐molecular interaction that suppresses the aggregation of the donor and acceptor, resulting in smaller phase separation and more uniform vertical phase distribution. While for another star‐shaped GMA GTs, the weakest hetero‐molecular interaction causes its blend film to form larger phase separation. Therefore, the GT‐l based OSC with PM6 as donor shows the highest charge mobilities, the fastest charge transfer (CT) process, reduced energy loss and less charge recombination, contributing to a higher power conversion efficiency (PCE) of 19.03%. Comparatively, the PCEs of the OSCs based on GTs and GT‐s are 18.05% and 17.58% respectively. Notably, all the three GMAs based OSCs show excellent thermal stability and long‐term storage stability. This study provides a facile strategy by tuning the linking unit and its connecting mode for designing highly efficient and stable organic photovoltaic materials.

Chemistry↗
DOE OSTI2023

Anisotropic Excitons Reveal Local Spin Chain Directions in a van der Waals Antiferromagnet

A long‐standing pursuit in materials science is to identify suitable magnetic semiconductors for integrated information storage, processing, and transfer. Van der Waals magnets have brought forth new material candidates for this purpose. Recently, sharp exciton resonances in antiferromagnet NiPS 3 have been reported to correlate with magnetic order, that is, the exciton photoluminescence intensity diminishes above the Néel temperature. Here, it is found that the polarization of maximal exciton emission rotates locally, revealing three possible spin chain directions. This discovery establishes a new understanding of the antiferromagnet order hidden in previous neutron scattering and optical experiments. Furthermore, defect‐bound states are suggested as an alternative exciton formation mechanism that has yet to be explored in NiPS 3 . The supporting evidence includes chemical analysis, excitation power, and thickness dependent photoluminescence and first‐principles calculations. This mechanism for exciton formation is also consistent with the presence of strong phonon side bands. This study shows that anisotropic exciton photoluminescence can be used to read out local spin chain directions in antiferromagnets and realize multi‐functional devices via spin‐photon transduction.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Multiple Photoluminescence from Pyrene‐Fused Hexaarylbenzenes with Aggregation‐Enhanced Emission Features

Abstract Multiple photoluminescence, which included monomer emission, excimer emission, and charge‐transfer emission processes, has been observed from new pyrene‐fused hexaarylbenzene (HAB) compounds, which were synthesized in high yields through a Diels–Alder reaction between bis(2‐ tert ‐butylpyren‐6‐yl)acetylene and tetraphenylcyclopentadienone. Although the differentiation between the two molecules only arose from the geometrical position of one of the pyrenes, the NMR spectra, crystal packing, and physicochemical properties of these pyrene‐based HAB hybrids were distinctly different in both the solution and aggregate states. X‐ray diffraction analysis clearly indicated that the pyrene moieties adopted different crystal packing arrangements in the crystalline state that could induce a multiple‐photoluminescence phenomenon.

Wang, Chuan‐Zeng↗
DOE OSTI2023

The INTERSECT Open Federated Architecture for the Laboratory of the Future

A federated instrument-to-edge-to-center architecture is needed to autonomously collect, transfer, store, process, curate, and archive scientific data and reduce human-in-the-loop needs with (a) common interfaces to leverage community and custom software, (b) pluggability to permit adaptable solutions, reuse, and digital twins, and (c) an open standard to enable adoption by science facilities world-wide. The Selfdriven Experiments for Science/Interconnected Science Ecosystem (INTERSECT) Open Architecture enables science breakthroughs using intelligent networked systems, instruments and facilities with autonomous experiments, “self-driving” laboratories, smart manufacturing and artificial intelligence (AI) driven design, discovery and evaluation. It creates an open federated architecture for the laboratory of the future using a novel approach, consisting of (1) science use case design patterns, (2) a system of systems architecture, and (3) a microservice architecture.

Engelmann, Christian↗
DOE OSTI2018

Static and Dynamic Mechanical Properties of Graphene Oxide-Incorporated Woven Carbon Fiber/Epoxy Composite

This study investigates the synergistic effects of graphene oxide (GO) on the woven carbon fiber (CF)-reinforced epoxy composites. The GO nanofiller was incorporated into the epoxy resin with variations in the content, and the CF/epoxy composites were manufactured using a vacuum-assisted resin transfer molding process and then cured at 70 and 120 °C. An analysis of the mechanical properties of the GO (0.2 wt.%)/CF/epoxy composites showed an improvement in the tensile strength, Young’s modulus, toughness, flexural strength and flexural modulus by ~ 34, 20, 83, 55 and 31%, respectively, when compared to the CF/epoxy composite. The dynamic mechanical analysis of the composites exhibited an enhancement of ~ 56, 114 and 22% in the storage modulus, loss modulus and damping capacity (tanδ), respectively, at its glass transition temperature. The fiber–matrix interaction was studied using a Cole–Cole plot analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Electrochemical Behavior of Sn-9Zn-xTi Lead-Free Solders in Neutral 0.5M NaCl Solution

Electrochemical techniques were employed to study the electrochemical corrosion behavior of Sn-9Zn-xTi (x = 0, 0.05, 0.1, 0.2 wt.%) lead-free solders in neutral 0.5M NaCl solution, aiming to figure out the effect of Ti content on the corrosion properties of Sn-9Zn, providing information for the composition design of Sn-Zn-based lead-free solders from the perspective of corrosion. EIS results reveal that Ti addition was involved in the corrosion product layer and changed electrochemical interface behavior from charge transfer control process to diffusion control process. The trace amount of Ti addition (0.05 wt.%) can refine the microstructure and improve the corrosion resistance of Sn-9Zn solder, evidenced by much lower corrosion current density (i{sub corr}) and much higher total resistance (R{sub t}). Excess Ti addition (over 0.1 wt.%) led to the formation of Ti-containing IMCs, which were confirmed as Sn{sub 3}Ti{sub 2} and Sn{sub 5}Ti{sub 6}, deteriorating the corrosion resistance of Sn-9Zn-xTi solders. The main corrosion products were confirmed as Sn{sub 3}O(OH){sub 2}Cl{sub 2} mixed with small amount of chlorine/oxide Sn compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Impact Behavior of Polyester GFRP for Naval Applications: Influence of the Clamping Device and Fluid–Material Interaction

The low-velocity impact behavior of polyester glass fiber composite laminates has been investigated under different clamping conditions, by wetting the specimens surface with fluids having different densities. Unidirectional composite laminates, based on polymer resin and fibers of naval interest, with different thicknesses have been manufactured by resin transfer molding process in order to have a high control of the final properties and a high fiber volume fraction. Impact tests in air have been, first, performed up to penetration on all manufactured composites having four different thicknesses to get information on the material impact behavior. The effect of the clamping conditions and the interaction of the laminates with two fluids different in density, i.e., water and paraffin oil, have been investigated, then, only on the thickest laminates that showed a lower tendency to impact damage. In particular, the impact tests have been performed by impacting the front surface of the sample and by wetting the back surface of the composite samples under unclamped and clamped conditions, replicating the boundary constraints suggested by ASTM D7136 Standard for the conventional impact tests. Experimental results showed a lower initial rigidity, higher absorbed energy and deflection for specimens exposed to liquids with respect to those exposed to air, confirming the need of taking into account the fluid interaction in the case of marine composite applications.

36 MATERIALS SCIENCE↗