Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Energy transfer”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Symmetry degeneration and room temperature ferroelectricity in ion-irradiated SrTiO 3

Polar phonon modes associated with room temperature ferroelectricity are observed in SrTiO 3 single crystals irradiated with Ti ions. Quantitative strain analysis reveals that irradiation-induced out-of-plane strain drives the centrosymmetric cubic SrTiO 3 to a tetragonal-like structure in the maximum damaged region. Energy transfer from ions to electrons during ion irradiation yields defects in SrTiO 3 that also plays an important role for the room temperature ferroelectricity. Different from thin film techniques, the ferroelectricity in the ion irradiated SrTiO 3 can occur for much larger thicknesses, depending on the energy and type of ion.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Contribution of nuclear excitation electromagnetic form factors in C 12 and O 16 to the Coulomb sum rule

We report on empirical parametrizations of longitudinal and transverse nuclear excitation electromagnetic form factors in 12 C and 16 O. We extract the contribution of nuclear excitations to the normalized inelastic Coulomb sum rule [S L (q)] as a function of momentum transfer q and find that it is significant (0.29 ± 0.030 at q = 0.22 GeV). The total contributions of nuclear excitations to S L (q) in 12 C and 16 O are found to be equal within uncertainties. Since the cross sections for nuclear excitations are significant, the radiative tails from nuclear excitations should be included in precise calculations of radiative corrections to quasielastic electron scattering at low q and deep-inelastic electron scattering at large energy transfers ν. The parametrizations also serve as a benchmark in testing theoretical modeling of cross sections for excitation of nuclear states in electron and neutrino interactions on nuclear targets at low energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Potential for exciton condensation in a highly conductive amorphous polymer

An outstanding challenge in synthesis and theory is to develop molecular materials at ambient conditions that exhibit highly efficient energy transfer. Here, in this study, we demonstrate the potential of a recently synthesized, highly conductive amorphous material—a nickel tetrathiafulvalene-tetrathiolate (NiTTFtt) polymer—to become an exciton condensate—a Bose-Einstein condensate of particle-hole pairs, known as excitons, that supports dissipationless flow of excitation energy. While exciton condensates have recently been realized in ordered materials, we show by advanced electronic structure calculations that this highly correlated phenomenon can potentially be realized in molecularly tailored, amorphous materials. In contrast to the Bechgaard salts that support superconductivity at compressed geometries requiring high pressures, we show that the recently synthesized, amorphous NiTTFtt polymer exhibits the computational signature of exciton condensation at experimentally realizable geometries, occurring at ambient pressures. Results suggest that superfluidity in this system and related systems—including van der Waals structures, molecular metals with extended-TTF dithiolate ligands, and Bechgaard salts—may occur via a nontraditional excitonic mechanism tuneable according to system composition, geometry, size, and charge. This study prompts further experimental investigation of the rational design of molecularly scaled exciton condensates with potential applications to efficient transport in technologically relevant materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electron scattering on ${\mathbf{A=3}}$ nuclei from quantum Monte Carlo based approaches

We perform first-principle calculations of electron-nucleus scattering on $^3$He and $^3$H using the Green's function Monte Carlo method and two approaches based on the factorization of the final hadronic state: the spectral-function formalism and the short-time approximation. These three methods are benchmarked among each other and compared to the experimental data for the longitudinal and transverse electromagnetic response functions of $^3$He, and the inclusive cross sections of both $^3$He and $^3$H. Since these three approaches are based on the same description of nuclear dynamics of the initial target state, comparing their results enables a precise quantification of the uncertainties inherent to factorization schemes. At sufficiently large values of the momentum transfer, we find an excellent agreement of the Green's function Monte Carlo calculation with experimental data and with both the spectral-function formalism and the short-time approximation. We also analyze the relevance of relativistic effects, whose inclusion becomes crucial to explain data at high momentum and energy transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Electron scattering on A = 3 nuclei from quantum Monte Carlo based approaches

We perform first-principle calculations of electron-nucleus scattering on 3 He and 3 H using the Green's function Monte Carlo method and two approaches based on the factorization of the final hadronic state: the spectral-function formalism and the short-time approximation. These three methods are benchmarked among each other and compared to the experimental data for the longitudinal and transverse electromagnetic response functions of 3 He, and the inclusive cross sections of both 3 He and 3 H. Since these three approaches are based on the same description of nuclear dynamics of the initial target state, comparing their results enables a precise quantification of the uncertainties inherent to factorization schemes. At sufficiently large values of the momentum transfer, we find an excellent agreement of the Green's function Monte Carlo calculation with experimental data and with both the spectral-function formalism and the short-time approximation. Here, we also analyze the relevance of relativistic effects, whose inclusion becomes crucial to explain data at high momentum and energy transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Controlling Ligand Excimer Formation with Dipole Changes in Emissive Rare-Earth/Phosphonic Acid Complexes

The interactions between substituted arylvinyl phosphonic acid (AVPA) ligands within a Eu-AVPA complex are shown to influence the outcomes of excited state evolution after photoexcitation. Compared with unfunctionalized AVPAs, pairs of ligands functionalized with CF 3 in the para position preassociate in the ground state of complexes with Eu 3+ according to calculated geometry optimizations. The CF 3 -substituted AVPA complexes show evidence of red-shifted optical absorption and undergo more efficient excimer formation, as revealed by transient absorption spectroscopy. We rationalize this behavior through simulations of excited-state geometry optimizations that reveal evolution toward interligand phenyl-phenyl planarity for specific excited states. Emission from complexed Eu 3+ after energy transfer from the ligand is found to be weaker with CF 3 substitution, which we hypothesize is due to intracomplex, interligand aggregates with excimer-promoting geometries. These observations point to the need to consider ground-state geometries as well as dynamic excited-state processes to understand the flow of energy in rare earth coordination complexes.

09 BIOMASS FUELS↗
DOE OSTI2026

Bio-Inspired Energy-Efficient Nanofabricated Electrical Contacts

Nanoscale electrical contacts, especially those between materials of dissimilar electronic properties, often represent one of the main causes of drops in energy transfer efficiency. They are also among the sources of above-threshold noise, and their performance often decreases over the lifetime of the nanodevices. Scale-down limitations from mesoscopic to nanoscale devices, and likewise, of nanoscale to quantum-scale devices are also impeded by contacts’ quality. Making more reliable, energy-efficient electrical contacts is among the goals of the nanoelectronics research within the framework of energy-efficient electronic systems. This report focuses on the design, nanofabrication, and testing of novel shapes of electrical contacts. Lithography and nanofabrication were utilized to mimic the approximate shape of insect setae for mesoscale contacts design. The contacts are tested for elementary charge transport via I–V curves and for the broadband, 1/f noise. Tests show that contacts design leads to a measurable decrease in the energy necessary to operate a contact as a switch by at least 12–20%, depending on temperature, while broadband noise shows measurably lower power spectra, for bio-inspired contacts. The proposed method is open to modifications and improvements as required by various on-chip applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Resilient cooling through geothermal district energy system

Decarbonization and resilience to heat waves have recently become high priorities for building and district energy systems. Geothermal coupled district heating and cooling systems that operate a water loop near ground temperature gain increasing adoption to support decarbonization. In these systems, vapor-compression machines, distributed in the energy transfer stations, lift the temperature up or down to the needs of the particular building. In principle, these systems can provide low-power, free cooling from the geothermal bore field during heat waves when electricity is often scarce. However, the performance of such a resilience operation mode and its implication on the energy system configuration and the sizing of the bore field and HVAC equipment is not yet understood. Consequently, we are assessing their resilience, power use and design implications under a scenario of a heat wave on five working days during which chillers are switched off to reduce electrical consumption. Our analysis is based on high-fidelity, coupled dynamic models of district energy, building-side HVAC and actual control logic, with whole building energy simulation used to assess thermal conditions in a 2004 vintage multi-zone office building in Chicago, IL. The results show that relying only on waterside economizer cooling, the indoor thermal conditions can be maintained in a tolerable range for the majority of the building zones with half the electrical energy compared to standard chiller operation. Thermal comfort in the hottest zones can be further improved by oversizing the cooling coil. However, the waterside economizer has significant implications on the system configuration and sizing: The geothermal bore field needs to be sized about 30% larger than the upper limit of the range observed for conventional geothermal systems. Nevertheless, if a central chiller plant is added, the bore field can be downsized to the typical design range. The latter configuration still allows compressor-less cooling during the heat wave with peak power reduced by 60% compared to the standard design and chiller operation.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Plasmon Dynamics Driven by Aggregation of Tris(2,2′-bipyridine)ruthenium(II)-Functionalized Gold Nanoparticles Probed by XANES and Transient Absorption Spectroscopy

Energy conversion dynamics is critical for advancing next-generation photovoltaics, optoelectronics, and light-harvesting technologies. Noble metal plasmonic nanoparticles play a pivotal role as nanoscale electromagnetic confinement structures, driving photon-induced chemical reactions. In this study, we explore the effects of [Ru(bpy) 3 ] 2+ functionalization and aggregation on citrate-capped gold nanoparticles (AuNPs) of 40 and 100 nm diameters, focusing on molecule-plasmon interactions and their influence on electronic and energy dissipation properties. X-ray absorption near-edge spectroscopy (XANES) revealed that [Ru(bpy) 3 ] 2+ functionalization induces controlled aggregation without altering the oxidation state of gold. A more pronounced white-line intensity is observed in 40 nm AuNPs, consistent with greater s–p–d hybridization and a higher density of surface states, likely influenced by both nanoparticle size and aggregation. Transient absorption (TA) spectroscopy highlights faster electron–phonon relaxation dynamics in aggregated 40 nm nanoparticles, which is attributed to increased electron delocalization and more efficient coupling to the phonon bath. In contrast, 100 nm nanoparticles exhibit minimal changes due to a lower degree of aggregation. Interestingly, we observe that enhanced electron–phonon coupling in aggregated nanoparticles coincides with a slowing of electron–electron scattering. These observations suggest a competitive interplay between the two relaxation pathways, where enhanced energy transfer to the lattice in aggregated systems can suppress electronic thermalization. In conclusion, these findings underscore the critical role of nanoparticle size, aggregation, and molecule–surface interactions in modulating plasmonic dynamics and excited-state lifetimes and further provide valuable insights into designing tailored plasmonic systems with transformative potential for sensing, catalysis, and energy conversion.

36 MATERIALS SCIENCE↗
DOE OSTI2020

First Principles Nonadiabatic Excited-State Molecular Dynamics in NWChem

Computational simulation of non-adiabatic molecular dynamics is an indispensable tool for understanding complex photoinduced processes such as internal conversion, energy transfer, charge separation, and spatial localization of excitons, to name a few. Here, we report an implementation of the fewest-switches surface hopping algorithm in the NWChem computational chemistry program. Here the surface hopping method is combined with linear-response time-dependent density functional theory calculations of adiabatic excited state potential energy surfaces. To treat quantum transitions between arbitrary electronic Born{Oppenheimer states, we have implemented both numerical and analytical differentiation schemes for derivative non-adiabatic couplings. A numerical approach for the time-derivative non-adiabatic couplings together with an analytical method for calculating non-adiabatic coupling vectors is an efficient combination for surface hopping approaches. Additionally, electronic decoherence schemes and a state reassigned unavoided crossings algorithm are also implemented to improve the accuracy of the simulated dynamics and to handle trivial unavoided crossings. We apply our code to study the ultrafast decay of photoexcited benzene, including a detailed analysis of the potential energy surface, population decay time scales, and vibrational coordinates coupled to the excitation dynamics. The development presented in this work is a baseline for future implementations of more sophisticated frameworks for simulating of non-adiabatic molecular dynamics in NWChem.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Phonon modulation of strongly coupled gold tetrahedral plasmonic nanoparticles and a carbocyanine J-aggregate

Coupling exciton and plasmon excitations to form polaritons are of great interest for manipulating energy transfer at the nanoscale via the formation of hybrid light–matter states. In this study, we successfully couple gold tetrahedral nanoparticles with the J-aggregate forming dye 5,5′,6,6′-tetrachloro-1,1′-diethyl-3,3′-di(4-sulfobutyl)-benzimidazolocarbocyanine (TDBC) to form a strongly coupled colloidal polariton system with a Rabi splitting energy of ∼206 meV. These gold tetrahedra exhibit coherent phonon modes upon photoexcitation, which produce transient oscillations of the LSPR energy for isolated tetrahedra. Transient absorption measurements of the polariton system were performed and show how these coherent phonon modes influence the polariton states’ extinction. We found that the oscillation period increases by 0.5 ± 0.14 ps upon surface deposition of TDBC dye, demonstrating LSPR sensitivity to the refractive index environment. Shifts in the plasmon resonance due to the coherent phonon modes transiently alters LSPR alignment with the J-aggregate exciton peak, resulting in shifts of the hybrid polariton states’ oscillator strength.

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

The Role of Regional Connections in Planning for Future Power System Operations Under Climate Extremes

Identifying the sensitivity of future power systems to climate extremes must consider the concurrent effects of changing climate and evolving power systems. We investigated the sensitivity of a Western U.S. power system to isolated and combined heat and drought when it has low (5%) and moderate (31%) variable renewable energy shares, representing historic and future systems. We used an electricity operational model combined with a model of historically extreme drought (for hydropower and freshwater-reliant thermoelectric generators) over the Western U.S. and a synthetic, regionally extreme heat event in Southern California (for thermoelectric generators and electricity load). We found that the drought has the highest impact on summertime production cost (+10% to +12%), while temperature-based deratings have minimal effect (at most +1%). The Southern California heat wave scenario impacting load increases summertime regional net imports to Southern California by 10-14%, while the drought decreases them by 6-12%. Combined heat and drought conditions have a moderate effect on imports to Southern California (-2%) in the historic system and a stronger effect (+8%) in the future system. Southern California dependence on other regions decreases in the summertime with the moderate increase in variable renewable energy (-34% imports), but hourly peak regional imports are maintained under those infrastructure changes. By combining synthetic and historically driven conditions to test two infrastructures, we consolidate the importance of considering compounded heat wave and drought in planning studies and suggest that region-to-region energy transfers during peak periods are key to optimal operations under climate extremes.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2021

Dynamic Characterization and Performance Evaluation of a 10-kw Power Take-Off with Mechanical Motion Rectifier for Wave Energy Conversion

The power take-off (PTO) is a key component for wave energy converters (WECs). The dynamic properties of the PTO influence the response of the WEC and should be considered when designing the WEC and not oversimplified. In addition, the efficiency as well as the reliability can play an important role on whether the PTO can be suitable for real-world applications. In this paper, a novel compact PTO rated at 10 kW is designed and prototyped, and a comprehensive nonlinear dynamic model is established for the PTO. Through bench testing, the unknown parameters of the dynamic model are characterized and determined. Further verification shows that the model can predict the dynamic performance of the PTO well. In addition, the test results show that the mechanical motion rectifier PTO can achieve good energy transfer efficiency, especially for low-load and low-speed conditions.

bench test↗
DOE OSTI2025

Revealing a Pathway for Low-Temperature Recrystallization in Germanium

Thermally activated annealing in semiconductors faces inherent limitations, such as dopant diffusion. Here, a nonthermal pathway is demonstrated for a complete structural restoration in predamaged germanium via ionization-induced recovery. By combining experiments and modeling, this study reveals that the energy transfer of only 2.4 keV nm −1 from incident ions to target electrons can effectively annihilate pre-existing defects and restore the original crystalline structure at room temperature. Moreover, it is revealed that the irradiation-induced crystalline-to-amorphous (c/a) transformation in Ge is reversible, a phenomenon previously considered unattainable without additional thermal energy imposed during irradiation. For partially damaged Ge, the overall damage fraction decreases exponentially with increasing fluence. Surprisingly, the recovery process in preamorphized Ge starts with defect recovery outside the amorphous layer and a shrinkage of the amorphous thickness. After this initial stage, the remaining damage decreases slowly with increasing fluence, but full restoration of the pristine state is not achieved. These differences in recovery are interpreted in the framework of structural differences in the initial defective layers that affect recovery kinetics. This study provides new insights on reversing the c/a transformation in Ge using highly-ionizing irradiation and has broad implications across materials science, radiation damage mitigation, and fabrication of Ge-based devices.

athermal recovery↗
DOE OSTI2020

Vibronic mixing enables ultrafast energy flow in light-harvesting complex II

Since the discovery of quantum beats in the two-dimensional electronic spectra of photosynthetic pigment-protein complexes over a decade ago, the origin and mechanistic function of these beats in photosynthetic light-harvesting has been extensively debated. The current consensus is that these long-lived oscillatory features likely result from electronic-vibrational mixing, however, it remains uncertain if such mixing significantly influences energy transport. Here, we examine the interplay between the electronic and nuclear degrees of freedom (DoF) during the excitation energy transfer (EET) dynamics of light-harvesting complex II (LHCII) with two-dimensional electronic-vibrational spectroscopy. Particularly, we show the involvement of the nuclear DoF during EET through the participation of higher-lying vibronic chlorophyll states and assign observed oscillatory features to specific EET pathways, demonstrating a significant step in mapping evolution from energy to physical space. These frequencies correspond to known vibrational modes of chlorophyll, suggesting that electronic-vibrational mixing facilitates rapid EET over moderately size energy gaps.

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

A new operator-split Compton scattering method

In high-energy-density physics, when the temperatures are high (keV-range) and/or the densities are low, Compton scattering becomes the main energy transfer mechanism between the radiation field and the material. The interaction between the radiation field and the material is non-linear in the radiation field – due to induced processes caused by photons being bosons – and in the material temperature. Many existing codes use a Compton-Fokker-Planck (CFP) approximation – which is inaccurate for high photon energies or material temperatures – or use linear approximations within a time-step. Here, we have implemented a new Compton-heating method called OS-FBC (Operator-Split Full-Boltzmann Compton) that solves the full, nonlinear Compton-heating system with few approximations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Efficient laser-driven proton acceleration from a petawatt contrast-enhanced second harmonic mixed-glass laser system

Efficient laser-driven plasma acceleration of ion beams requires precision control of the target–plasma profile, which is crucial to optimize the laser energy transfer. Along the laser propagation direction, this can be achieved by tailoring the temporal structure of the laser pulse. We show for the first time that frequency-doubling of a short pulse (hundreds-femtosecond range) petawatt-class mixed-glass laser system, which results in temporal intensity contrast enhancement, enables surface and volumetric laser–energy coupling, and the acceleration of proton beams from few-nanometer-thick foil targets. Experimentally, maximum ion energies and laser-to-proton energy conversion efficiencies were found to be both maximized at optimum laser and target conditions manifested when the normalized target density nearly equalizes the normalized laser vector potential, which is in agreement with theory and simulations. These signatures are recognized as a unique indication of the interaction between ultra-intense laser pulses with high temporal intensity contrast and ultra-thin nanometer-scale targets. Transverse modulations of accelerated proton beams in the form of bubble- and ring-like structures measured in the thinnest targets provide additional evidence of volumetric laser-driven particle acceleration regimes and transitional features in ultra-thin foil targets specific to laser–plasma interactions characterized by a high temporal intensity contrast. These results open avenues in the generation of high contrast laser pulses from short-pulse-femtosecond petawatt mixed-glass laser systems and demonstrate the feasibility of this technique for applications requiring high laser intensity contrast with high efficiency.

Physics↗
DOE OSTI2021

Core–Shell Gold Nanoparticle-Star Copolymer Composites with Gradient Transfer and Transport Properties: Toward Electro-Optical Sensors and Catalysis

A series of hybrid core–shell nanomaterials was prepared by solvent phase transfer methods with gold (Au) nanoparticles (NPs) as a core and star copolymers (h-PEI-b-PCL-Cbz) as a shell—consisting of hyperbranched polyethyleneimine (h-PEI) with different poly(ε-caprolactone) (PCL) chain lengths and a carbazole-contained terminating agent (Cbz). By varying the PCL chain length, these core–shell nanomaterials exhibited gradient energy transfer properties, surface hydrophobicity, electropolymerizability, and ionic probe transport and diffusion properties. The systematic copolymer formation was verified with quadruple-detector size exclusion chromatography (SEC) and 1H nuclear magnetic resonance (NMR). High-resolution atomic force microscopy-infrared spectroscopy (AFM-IR) chemical mapping verified nanoparticle-substrate adhesion and film formation. The design of these hybrid NPs and elucidation of gradient properties will be useful for future applications of the core–shell systems in electro-optical sensing and catalysis.

36 MATERIALS SCIENCE↗