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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Flow and Compaction During the Vacuum Assisted Resin Transfer Molding Process

The flow of an epoxy resin and compaction behavior of carbon fiber preform during vacuum- assisted resin transfer molding (VARTM) infiltration was measured using an instrumented tool. Composite panels were fabricated by the VARTM process using SAERTEX(R)2 multi-axial non- crimp carbon fiber fabric and the A.T.A.R.D. SI-ZG-5A epoxy resin. Resin pressure and preform thickness variation was measured during infiltration. The effects of the resin on the compaction behavior of the preform were measured. The local preform compaction during the infiltration is a combination of wetting and spring-back deformations. Flow front position computed by the 3DINFIL model was compared with the experimental data.

Grimsley, Brian W.↗
DOE OSTI2025

Orientation-Driven Chirality Funnels in Chiral Low-Dimensional Lead-Halide Perovskite Heterostructures

Chiral hybrid metal-halide perovskites show low-symmetry crystal structures, large Rashba splitting, spin-filtering, and strong chiroptical activity. Circular dichroism and circularly polarized photoluminescence have been investigated in chiral perovskites with increasingly distorted chiral structures. Here, we report the fabrication of chiral (R/S)-EBAPbI3 (EBA = α-ethylbenzylamine) single crystals, which possess highly distorted octahedral structures with a high angle variance value of ∼68 degree2. Using control in the fabrication conditions, we transfer chiral single crystals to thin films and achieve different crystal orientation preferences that induce tunable chiroptical properties to their heterostructures with PbI2 nanodomains, which we characterize with in situ X-ray diffraction and grazing-incidence wide-angle X-ray scattering measurements. Using transient chiroptical spectroscopies, we resolve photoexcited charge carrier dynamics and chirality transfer processes in such heterostructures down to cryogenic temperatures. We observe rapid carrier transfer along the in-plane (002) facets in chiral perovskite phases to PbI2 nanostructures within the initial few picoseconds, while carrier transfer along the out-of-plane (002) facets occurs at a slower rate. This fast transfer process leads to high photoluminescence intensities and large degrees of circular polarization in the emission from PbI2 nanodomains at cryogenic temperatures. Our findings report a multidimensional chiral-achiral heterostructure which takes advantage of controllable chirality transfer and offers new routes for future spintronic and chiroptical applications.

Liu, Shangpu↗
DOE OSTI2022

Mechanisms of shape transfer and preheating in indirect-drive double shell collisions

Implosions of Hohlraum-driven double shell targets as an alternative inertial confinement fusion concept are underway at the National Ignition Facility. The double shell system relies on a series of energy transfer processes starting from thermal x-ray absorption by the outer shell, followed by collisional transfer of kinetic energy to a heavy metal inner shell, and finally, conversion to the internal energy of the deuterium-tritium fuel. During each of these energy transfer stages, low-mode asymmetries can act to reduce the ideal transfer efficiency degrading double shell performance. Mechanisms, such as hard x-ray preheat from the Hohlraum, not only decrease the efficiency of kinetic energy transfer but may also be a source of low-mode asymmetry. In this article, we evaluate the shape transfer processes through the time of shell collision using two-dimensional integrated Hohlraum and capsule computations. We find that the dominant mode of the shape transfer is well described using a “radial impulse” model from the shape of the foam pressure reservoir. To evaluate the importance of preheat on inner shell shape, we also report on first measurements of Au L-shell preheat asymmetry in a double shell with a tungsten pusher. These measurements showed a 65% higher preheat velocity at the pole of the capsule relative to the equator. We also found that the experiments provided rigorous constraints by which to test the Hohlraum model settings that impact the amount and symmetry of Au L-shell preheat via the plasma conditions inside the outer cone Au bubble.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Enhancement of vibrationally assisted energy transfer by proximity to exceptional points, probed by fluorescence-detected vibrational spectroscopy

Emulation of energy transfer processes in natural systems on quantum platforms can further our understanding of complex dynamics in nature. One notable example is the demonstration of vibrationally assisted energy transfer (VAET) on a trapped-ion quantum emulator, which offers insights for the energetics of light harvesting. In this work, we expand the study of VAET simulation with trapped ions to a non-Hermitian quantum system comprising a 𝒫⁢𝑇-symmetric chromophore dimer weakly coupled to a vibrational mode. We first characterize exceptional points (EPs) and non-Hermitian features of the excitation energy transfer processes in the absence of the vibration, finding a degenerate pair of second-order EPs. Exploring the non-Hermitian dynamics of the whole system including vibrations, we find that energy transfer accompanied by absorption of phonons from a vibrational mode can be significantly enhanced near such a degenerate EP. Our calculations reveal a unique spectral feature accompanying the coalescing of eigenstates and eigenenergies that provides a unique approach to probe the degenerate EP by fluorescence-detected vibrational spectroscopy. Enhancement of the VAET process near the EP is found to be due to maximal favorability of phonon absorption at the degenerate EP, enabling multiple simultaneous excitations. Our work on improving VAET processes in non-Hermitian quantum systems paves the way for leveraging non-Hermiticity in quantum dynamics related to excitation energy transfer.

Non-Hermitian systems↗
NASA NTRS1997

Energy Transfer and Triadic Interactions in Compressible Turbulence

Using a two-point closure theory, the Eddy-Damped-Quasi-Normal-Markovian (EDQNM) approximation, we have investigated the energy transfer process and triadic interactions of compressible turbulence. In order to analyze the compressible mode directly, the Helmholtz decomposition is used. The following issues were addressed: (1) What is the mechanism of energy exchange between the solenoidal and compressible modes, and (2) Is there an energy cascade in the compressible energy transfer process? It is concluded that the compressible energy is transferred locally from the solenoidal part to the compressible part. It is also found that there is an energy cascade of the compressible mode for high turbulent Mach number (M(sub t) greater than or equal to 0.5). Since we assume that the compressibility is weak, the magnitude of the compressible (radiative or cascade) transfer is much smaller than that of solenoidal cascade. These results are further confirmed by studying the triadic energy transfer function, the most fundamental building block of the energy transfer.

Bataille, F.↗
NASA NTRS1961

Gas Requirements in Pressurized Transfer of Liquid Hydrogen

Of late, liquid hydrogen has become a very popular fuel for space missions. It is being used in such programs as Centaur and Saturn. Furthermore, hydrogen is the ideal working fluid for nuclear powered space vehicles currently under development. In these applications, liquid hydrogen fuel is generally transferred to the combustion chamber by a combination of pumping and pressurization. The pump forces the liquid propellant from the fuel tank to the combustion chamber; gaseous pressurant holds tank pressure sufficiently high to prevent cavitation at the pump inlet and to maintain the structural rigidity of the tank. The pressurizing system, composed of pressurant, tankage, and associated hardware can be a large portion of the total vehicle weight. Pressurant weight can be reduced by introducing the pressurizing gas at temperatures substantially greater than those of liquid hydrogen. Heat and mass transfer processes thereby induced complicate gas requirements during discharge. These requirements must be known to insure proper design of the pressurizing system. The aim of this paper is to develop from basic mass and energy transfer processes a general method to predict helium and hydrogen gas usage for the pressurized transfer of liquid hydrogen. This required an analytical and experimental investigation, the results of which are described in this paper.

GAS↗
DOE OSTI2024

Analysis of heat and mass transfer potential of a dew-point cooling tower in different climatic conditions

In this study, the performance of the Dew-Point Cooling Tower (DPCT) was analyzed for different factors in a variety of climate conditions. For this purpose, a dedicated numerical model describing heat and mass transfer processes was developed and validated. The results of the numerical simulations allowed to analyze the potential of utilizing the heat and mass transfer process with the dew-point phenomenon for water cooling. It was established that the operational parameters that have a high impact on the performance of the DPCT are: inlet water temperature and inlet air humidity ratio. It was also established that DPCT achieves the highest COP and Specific Cooling Capacity for cold subtropical highland climates and that it achieves highest Wet-bulb Effectiveness for monsoon-influenced humid subtropical climates. In conclusion, the regions where all the efficiency factors achieved above-average values included warm, arid, and desert climates.

42 ENGINEERING↗
DOE OSTI2023

Bridge-Mediated Metal-to-Metal Electron and Hole Transfer in a Supermolecular Dinuclear Complex: A Computational Study Using Quantum Electron–Nuclear Dynamics

Bimetallic electron donor–acceptor complexes can facilitate electron and energy transfer with excellent structural control through synthetic design. In this work, we investigate the photochemical dynamics in a Ru–Cu bimetallic complex after photoexcitation of the Ru-centered charge transfer state. The physical underpinnings of the metal-to-metal directional charge transfer process are unraveled via analyses of the quantum electronic dynamics and electron–nuclear trajectories. Here, the effects of molecular vibrations in the photoexcited state on the charge transfer processes are also analyzed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Revealing Parallel Inter‐ and Intra‐Ligand Charge Transfer Dynamics in [Ru(L) 2 (dppz)] 2+ Molecular Lightswitch with N K‐Edge X‐Ray Absorption Spectroscopy

In photoactive metal complexes the localization of photoexcited charges dictates the site of chemical reactivity, but few studies measure the charge redistribution in these systems with spatial precision. Herein, we track the inter- and intra-ligand charge transfer processes that underpin light-driven charge separation in the well-studied “molecular lightswitch” [Ru(bpy) 2 dppz] 2+ (aqueous [Ruthenium II (2,2′-bipyridine)2(dipyrido[3,2-a:2′,3′-c]phenazine)] 2+ [Cl − ] 2 ) by probing the electronic structure of ligand nitrogen atoms in real-time using ultrafast X-ray absorption spectroscopy and first principles calculations. We confirm the localization of excited electron density on the phenazine N atoms of dppz and we newly identify two parallel electron transfer pathways to populate this state. Sub-70 fs electron transfer to the phenazine portion of dppz is observed and attributed to intra-ligand electron transfer following Ru-to-dppz metal-to-ligand charge transfer (MLCT) excitation. This fast charge transfer was not reported in prior ultrafast studies. The slower (ca. 2 ps) charge transfer reported extensively in time-resolved optical absorption and emission studies is reassigned here to inter-ligand electron “hopping” between nearly isoenergetic ligand moieties following Ru-to-bpy MLCT excitation. In conclusion, the results demonstrate much faster charge separation than previously identified in this well-studied system, highlighting how extended azaacene ligand motifs promote the competitive charge transfer processes needed to drive light-driven electron transfer chemistry.

Donor-acceptor systems↗
DOE OSTI2021

Development of Approaches to Model Excited State Charge and Energy Transfer in Solution

The development of next generation energy conversion and catalytic systems requires fundamental understanding of the interplay between photo-excitation and the resulting proton and electron transfer processes that occur in solution. To address these challenges requires accurate and efficient methods to compute ground and excited states, as well as the ability to treat the dynamics of energy transfer in the presence of solvent fluctuations. Our team is developing accurate and efficient theoretical models for solution phase reactions. These developments provide an improved understanding of photo-initiated excitations, electron transfer, and proton coupled electron transfer processes. Our research team brings together expertise in electron and nuclear dynamics (classical and quantum), electronic structure, and analysis of solvation networks. We are developing and validating techniques for modeling condensed phase charge and energy transfer and to simulate the methods to monitor them using optical and vibrational spectroscopy.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Airborne hyperspectral imaging of cover crops through radiative transfer process-guided machine learning

Cover cropping between cash crop growing seasons is a multifunctional conservation practice. Timely and accurate monitoring of cover crop traits, notably aboveground biomass and nutrient content, is beneficial to agricultural stakeholders to improve management and understand outcomes. Currently, there is a scarcity of spatially and temporally resolved information for assessing cover crop growth. Remote sensing has a high potential to fill this need, but conventional empirical regression operated with coarse-resolution multispectral data has large uncertainties. Therefore, this study utilized airborne hyperspectral imaging techniques and developed new process-guided machine learning approaches (PGML) for cover crop monitoring. Specifically, we deployed an airborne hyperspectral system covering visible to shortwave-infrared wavelengths (400–2400 nm) to acquire high spatial (0.5 m) and spectral (3–5 nm) resolution reflectance over 23 cover crop fields across Central Illinois in March and April of 2021. Airborne hyperspectral surface reflectance with high spectral and spatial resolution can be well matched with field data to quantify cover crop traits. Furthermore, the PGML models were pre-trained by synthetic data from soil-vegetation radiative transfer modeling (one million records), and then fine-tuned with field data of cover crop biomass and nutrient content. Results show that airborne hyperspectral data with PGML can achieve high accuracy to predict cover crop aboveground biomass (R 2 = 0.72, relative RMSE = 15.16%) and nitrogen content (R 2 = 0.69, relative RMSE = 16.59%) through leave-one-field-out cross-validation. Unlike the pure data-driven approach (e.g., partial least-squares regression), PGML incorporated radiative transfer knowledge and obtained higher predictive performance with fewer field data. Meanwhile, with field data for model fine-tuning, PGML predicted biomass more accurately than the inversion of radiative transfer models. Here we also found that the red edge has a high contribution in quantifying aboveground biomass and nitrogen content, followed by green and shortwave spectra. This study demonstrated the first attempt of utilizing hyperspectral remote sensing to accurately quantify cover crop traits. We highlight the strength of PGML in exploiting sensing data to quantify ecosystem variables to advance agroecosystem monitoring for sustainable agricultural management.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Three-state harmonic models for photoinduced charge transfer

A widely used strategy for simulating the charge transfer between donor and acceptor electronic states in an all-atom anharmonic condensedphase system is based on invoking linear response theory to describe the system in terms of an effective spin-boson model Hamiltonian. Extending this strategy to photoinduced charge transfer processes requires also taking into consideration the ground electronic state in addition to the excited donor and acceptor electronic states. In this paper, we revisit the problem of describing such nonequilibrium processes in terms of an effective three-state harmonic model. We do so within the framework of nonequilibrium Fermi’s golden rule (NE-FGR) in the context of photoinduced charge transfer in the carotenoid–porphyrin–C 60 (CPC 60 ) molecular triad dissolved in explicit tetrahydrofuran (THF). To this end, we consider different ways for obtaining a three-state harmonic model from the equilibrium autocorrelation functions of the donor–acceptor, donor–ground, and acceptor–ground energy gaps, as obtained from all-atom molecular dynamics simulations of the CPC 60 /THF system. The quantum-mechanically exact time-dependent NE-FGR rate coefficients for two different charge transfer processes in two different triad conformations are then calculated using the effective three-state model Hamiltonians as well as a hierarchy of more approximate expressions that lead to the instantaneous Marcus theory limit. Our results show that the photoinduced charge transfer in CPC 60 /THF can be described accurately by the effective harmonic three-state models and that nuclear quantum effects are small in this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Coherent Phonon-Induced Modulation of Charge Transfer in 2D Hybrid Perovskites

Electron–phonon interactions play an essential role in charge transport and transfer processes in semiconductors. For most structures, tailoring electron–phonon interactions for specific functionality remains elusive. Here, it is shown that, in hybrid perovskites, coherent phonon modes can be used to manipulate charge transfer. In the 2D double perovskite, (AE2T) 2 AgBiI 8 (AE2T: 5,5“-diylbis(amino-ethyl)-(2,2”-(2)thiophene)), the valence band maximum derived from the [Ag 0.5 Bi 0.5 I4] 2– framework lies in close proximity to the AE2T-derived HOMO level, thereby forming a type-II heterostructure. During transient absorption spectroscopy, pulsed excitation creates sustained coherent phonon modes, which periodically modulate the associated electronic levels. Thus, the energy offset at the organic–inorganic interface also oscillates periodically, providing a unique opportunity for modulation of interfacial charge transfer. Density-functional theory corroborates the mechanism and identifies specific phonon modes as likely drivers of the coherent charge transfer. These observations are a striking example of how electron–phonon interactions can be used to manipulate fundamentally important charge and energy transfer processes in hybrid perovskites.

36 MATERIALS SCIENCE↗
NASA NTRS1971

Review of Orbital Propellant Transfer Techniques and the Feasibility of a Thermal Bootstrap Propellant Transfer Concepts

This study was performed in support of the NASA Task B-2 Study Plan for Space Basing. The nature of space-based operations implies that orbital transfer of propellant is a prime consideration. The intent of this report is (1) to report on the findings and recommendations of existing literature on space-based propellant transfer techniques, and (2) to determine possible alternatives to the recommended methods. The reviewed literature recommends, in general, the use of conventional liquid transfer techniques (i.e., pumping) in conjunction with an artificially induced gravitational field. An alternate concept that was studied, the Thermal Bootstrap Transfer Process, is based on the compression of a two-phase fluid with subsequent condensation to a liquid (vapor compression/condensation). This concept utilizes the intrinsic energy capacities of the tanks and propellant by exploiting temperature differentials and available energy differences. The results indicate the thermodynamic feasibility of the Thermal Bootstrap Transfer Process for a specific range of tank sizes, temperatures, fill-factors and receiver tank heat transfer coefficients.

Yoshikawa, H. H.↗
DOE OSTI2023

Unveiling the mechanism of surface corrugation formation on a quasi free-standing bi-layer graphene via experimental and modeling investigations

Extensive studies have been conducted to accomplish the controls over the formation of surface corrugations on chemical vapor deposited (CVD) graphene. However, the underlying mechanism of the surface corrugation formation on graphene remains elusive, due to the difficulty delineating the growth-induced surface corrugations from wrinkles formed during graphene transfer with the use of a supporting layer casted on top of the sample. Here, in this study, “quasi free-standing” graphene was realized using the weakly-interacting h-BN layer during a wet transfer process to study the surface corrugation formation on graphene. The weak interaction of graphene with the supporting h-BN layer allows for the growth-induced surface corrugations to be released, enabling the investigation of the primary mechanism for the graphene corrugation behavior during the transfer process. The experimental measurements of surface corrugations were conducted using atomic force microscopy (AFM) to reveal that surface corrugations are formed following the graphene’s crystallographic directions. Density functional theory calculations using the projector augmented-wave (PAW) method and Perdew-Burke-Ernzerhof (PBE) exchange correlation functional were also conducted for two models of “atomic-scale ripples” and “nanoscale wrinkles” and showed that all of them are formed along the crystallographic axis of graphene, which is in good agreement with the experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Shedding Light on Primary Donors in Photosynthetic Reaction Centers

Chlorophylls (Chl)s exist in a variety of flavors and are ubiquitous in both the energy and electron transfer processes of photosynthesis. The functions they perform often occur on the ultrafast (fs–ns) time scale and until recently, these have been difficult to measure in real time. Further, the complexity of the binding pockets and the resulting protein-matrix effects that alter the respective electronic properties have rendered theoretical modeling of these states difficult. Recent advances in experimental methodology, computational modeling, and emergence of new reaction center (RC) structures have renewed interest in these processes and allowed researchers to elucidate previously ambiguous functions of Chls and related pheophytins. This is complemented by a wealth of experimental data obtained from decades of prior research. Studying the electronic properties of Chl molecules has advanced our understanding of both the nature of the primary charge separation and subsequent electron transfer processes of RCs. In this review, we examine the structures of primary electron donors in Type I and Type II RCs in relation to the vast body of spectroscopic research that has been performed on them to date. Further, we present density functional theory calculations on each oxidized primary donor to study both their electronic properties and our ability to model experimental spectroscopic data. This allows us to directly compare the electronic properties of hetero- and homodimeric RCs.

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

Revisiting W–ZrC interfaces: A first principles study

We investigate W–ZrC interfaces using first-principles calculations based on the density functional theory. There have been theoretical and experimental studies exploring W–ZrC interfaces, however, the debate regarding the most stable interface continues to persist. In this study, we systematically simulated various W–ZrC interfaces merging W and ZrC surfaces with different orientations. Subsequently, we evaluated their stabilities and explained the corresponding stabilities in terms of the nature of bonding and charge-transfer processes at the interface. We find ZrC(111)–W(110) is the most stable interface with higher adhesive energy than the other interfaces. The additional stability associated with the ZrC(111)–W(110) results from significant interface reconstruction. Three layers of W and ZrC adjacent to the interface are involved in the charge-transfer process leading to stronger ionic bonds in ZrC(111)–W(110) as compared to the other potential candidate: ZrC(100)–W(100). The C and W atoms are found to be displaced from their symmetric position during the reconstruction process at the interface to facilitate stronger bonds with shorter W–C and W–Zr bonds in ZrC(111)–W(110) as compared to ZrC(100)–W(100). This leads to stronger covalent bonds in ZrC(111)–W(110) than that in ZrC(100)–W(100). Therefore, we conclude that the stronger covalent and ionic forces in ZrC(111)–W(110) than those in ZrC(100)–W(100) are responsible for making ZrC(111)–W(110) to be the most stable interface. In conclusion, this study addresses the long-standing question of the most stable W–ZrC interface and derives a number of implications for other W-transition metal carbide interfaces which are potential candidates for improving the mechanical properties of plasma facing materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗