Continuous Topological Transition and Bandgap Tuning in Ethynylene-Linked Acene π-Conjugated Polymers through Mechanical Strain
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
SEARCH · Engineering Papers
Results for “Energy Transition”
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.
Turbulence Transition in Magnetically Confined Hydrogen and Deuterium Plasmas
In this study, we discovered a turbulence transition in a large helical device. The turbulence level and turbulence-driven energy transport decrease to a specific transition density and increase above it. The ruling turbulences below and above the transition density were ion-temperature gradient (ITG) and resistive-interchange (RI) turbulences, consistent with the predictions of gyrokinetic theory and two-fluid MHD model, respectively. Isotope experiments on hydrogen (H) and deuterium (D) clarified the role of transitions. In the ITG regime, turbulence levels and energy transport were comparable in the H and D plasmas. In contrast, in the RI regime, they were clearly suppressed in the D plasma. The results provide crucial knowledge for understanding isotope effects and future optimization of stellarator and heliotron devices. Published by the American Physical Society 2024
Physics↗
Chirality-induced zigzag domain wall in in-plane magnetized ultrathin films
In this report the domain structure in in-plane magnetized Fe/Ni/W(110) films is investigated using spin-polarized low-energy electron microscopy. A novel transition of the domain wall shape from a zigzaglike pattern to straight is observed as a function of the film thickness, which is triggered by the transition of the domain wall type from the out-of-plane chiral wall to the in-plane Néel wall. The contribution of the Dzyaloshinskii-Moriya interaction to the wall energy is proposed to explain the transition of the domain wall shape, which is supported by Monte Carlo simulations.
36 MATERIALS SCIENCE↗
Bio-inspired Bistable Piezoelectric Energy Harvester for Powering Animal Telemetry Tags: Concept Design and Preliminary Experimental Validation
This paper presents the concept design, preliminary experimental validation, and performance evaluation of a novel bio-inspired bi-stable piezoelectric energy harvester for self-powered animal telemetry tags. The overall concept design, which includes a bio-inspired attachment and a bi-stable piezoelectric energy harvester, is introduced firstly with a specific application example of marine fish tracking. The self-powered telemetry tag can be externally deployed on fish (dorsal fin) to monitor fish habitats, population, and underwater environment. Inspired by the Venus flytrap’s rapid shape transition, a bistable piezoelectric energy harvester is developed to scavenge energy from fish maneuvering and the surrounding fluid flow for a sustainable power supply. The bistability of the harvester is characterized by the measured force-displacement curve and double potential wells. A bluff body is integrated to the free end of the bistable piezoelectric energy harvester to enhance the structure-fluid interaction for the large-amplitude snap-through vibrations and higher voltage output. Controlled laboratory experiments are conducted in a water tank on the bio-inspired bi-stable piezoelectric energy harvester using a servo motor system to simulate fish swing motion at various conditions to evaluate the power generation performance. The preliminary underwater experimental results demonstrated that the proposed bio-inspired bi-stable piezoelectric could effectively converter fish swing motions into electricity. 17.25 mJ energy was obtained within 130 s under the peak-to-peak swing angle of 30o at 1.5 Hz in the capacitor charging experiments.
Qian, Feng↗
Ab Initio Study of Vibronic and Magnetic 5f-to-5f and Dipole-Allowed 5f-to-6d and Charge-Transfer Transitions in [UX 6 ] n – (X = Cl, Br; n = 1, 2)
The absorption spectra of the octahedral [UX 6 ] n– (X = Cl, Br; n = 1, 2) complexes in the near-infrared (NIR) and UV–vis spectral regions were studied theoretically, using a relativistic restricted active space second-order perturbation theory (RASPT2) wavefunction framework, with the spin–orbit (SO) coupling treated by state interaction, in conjunction with Kohn–Sham density functional theory calculations for determining the vibrational normal modes. The electric-dipole-allowed ligand-to-metal charge-transfer (LMCT) and 5f-to-6d transitions, and the electric-dipole-forbidden 5f-to-5f ligand field (LF) transitions, are thereby obtained within the same theoretical framework. For the 5f-to-5f LF transitions, the observed absorption intensity is mostly due to vibronic coupling with low-energy electric-dipole-allowed transitions, but in some cases, the magnetic dipole intensity of the purely electronic transition has comparable intensity to the vibronic transitions. Here, experimental LF spectra of 5f 2 open-shell systems have been reported decades back, but ab initio calculations of their vibronic intensity have not yet been reported in the literature. Although the LF spectra for the 5f 2 systems can be assigned in detail, based on the calculations, the spectra are very complex and the underlying electronic states are strongly multiconfigurational. Therefore, the usefulness of the LF spectra beyond serving as a “fingerprint” of the LF and the metal oxidation state appears to be limited.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Excitonic Dynamics in Janus MoSSe and WSSe Monolayers
We report here details of steady-state and time-resolved spectroscopy of excitonic dynamics for Janus transition metal dichalcogenide monolayers, including MoSSe and WSSe, which were synthesized by low-energy implantation of Se into transition metal disulfides. Absorbance and photoluminescence spectroscopic measurements determined the room-temperature exciton resonances for MoSSe and WSSe monolayers. Transient absorption measurements revealed that the excitons in Janus structures form faster than those in pristine transition metal dichalcogenides by about 30% due to their enhanced electron–phonon interaction by the built-in dipole moment. Here, by combining steady-state photoluminescence quantum yield and time-resolved transient absorption measurements, we find that the exciton radiative recombination lifetime in Janus structures is significantly longer than in their pristine samples, supporting the predicted spatial separation of the electron and hole wave functions due to the built-in dipole moment. These results provide fundamental insight in the optical properties of Janus transition metal dichalcogenides.
36 MATERIALS SCIENCE↗
Prefabricated Zero Energy Retrofit Technologies: A Market Assessment
The U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy’s (EERE’s) mission is to “create and sustain American leadership in the transition to a global clean energy economy.” EERE’s vision is a strong and prosperous America powered by clean, affordable, and secure energy. In support of this vision, one of EERE’s strategic pillars is to stimulate the growth of a thriving domestic clean energy manufacturing industry. This report seeks to identify products in the European and U.S. markets that can enable a more integrated and standardized approach to conducting zero energy retrofits, leveraging off-site construction and manufacturing. Greater integration of energy conservation measures into prefabricated building components will further enable efficiency adoption, while reducing project complexity, risks, and costs.
29 ENERGY PLANNING, POLICY, AND ECONOMY↗
Magnetically driven phonon instability enables the metal–insulator transition in h-FeS
Hexagonal iron sulfide exhibits a fascinating coexistence of metal–insulator, structural and magnetic transitions, reflecting an intimate interplay of its spin, phonon and charge degrees of freedom. Here, we show how a subtle competition of energetic and entropic free-energy components governs its thermodynamics and the sequence of phase transitions it undergoes upon cooling. By means of comprehensive neutron and X-ray scattering measurements, and supported by first-principles electronic structure simulations, we identify the critical role of the coupling between antiferromagnetic ordering and instabilities of anharmonic phonons in the metallic phase in driving the metal–insulator transition. The antiferromagnetic ordering enables the emergence of two zone-boundary soft phonons, whose coupling to a zone-centre mode drives the lattice distortion opening the electronic bandgap. Simultaneously, spin–lattice coupling opens a gap in the magnon spectrum that controls the entropy component of the metal–insulator transition free energy. Furthermore, these results reveal the importance of spin–phonon coupling to tune anharmonic effects, thus opening new avenues to design novel technologically important materials harbouring the metal–insulator transition and magnetoelectric behaviours.
36 MATERIALS SCIENCE↗
Hydrogen as Part of a 100% Clean Energy System: Exploring Its Decarbonization Roles
Today's energy system uses a variety of fuels and energy carriers in molecular forms, such as coal, oil, and natural gas, each contributing to CO2 emissions (Figure 1). As solar and wind levels grow and the energy system becomes more electrified, fossil molecular fuels will contribute a progressively smaller fraction of overall energy. As shown in Figure 2, hydroelectric storage and molecules, such as coal and natural gas, provide substantial storage and dispatch functionality today that will become increasingly critical for electricity operation and stability. Emerging low-carbon gases, such as hydrogen, can support the efficient integration of renewables in the transition from today's energy system to one that is 100% clean from a carbon emissions perspective.
clean energy system↗
Aqueous spray-drying synthesis of alluaudite Na 2+2x Fe 2–x (SO 4 ) 3 sodium insertion material: studies of electrochemical activity, thermodynamic stability, and humidity-induced phase transition
In pursuit of high-energy density sodium insertion materials, polyanionic frameworks can be designed with tuneable high-voltage operation stemming from inductive effect. Alluaudite Na 2 Fe 2 (SO 4 ) 3 polysulfate forms one such earth-abundant compound registering the highest Fe 3+ /Fe 2+ redox potential (ca. 3.8 V vs. Na/Na + ). While this SO 4 -based system exhibits high voltage operation, it is prone to thermal decomposition and moisture attack leading to hydrated derivatives, making its synthesis cumbersome. Also, the Na–Fe–S–O quaternary system is rich with (anhydrous to hydrated) phase transitions. Herein, we demonstrate scalable aqueous-based spray drying synthesis of alluaudite Na 2+2x Fe 2–x (SO 4 ) 3 sodium insertion material involving the formation of bloedite Na 2 Fe(SO 4 ) 2 ·4H 2 O as an intermediate phase. Moreover, a reversible phase transition from alluaudite to bloedite under controlled conditions of temperature and relative humidity is reported for the first time. Thermochemistry measurements revealed the enthalpies of formation (ΔH° f ) of alluaudite and bloedite are exothermic. Hydrated bloedite (ΔH° f = –117.16 ± 1.10 kJ/mol) was found to be significantly more energetically stable than anhydrous alluaudite (ΔH° f = –11.76 ± 1.25 kJ/mol). The calorimetric data support the observed synthesis and transformation (hydration-dehydration) pathways. Spray drying route led to spherical morphology delivering capacity ~80 mAh/g. Spray drying can be extended for rapid economic synthesis of sulfate class of battery materials.
25 ENERGY STORAGE↗
Effect of thermochemical treatments on laser-induced luminescence spectra from strontium titanate: comparison with swift ion-beam irradiation experiments
Results recently reported on the effect of thermochemical treatments on the (He-Cd) laser-excited emission spectra of strontium titanate (STO) are re-analyzed here and compared with results obtained under ion-beam irradiation. Contributing bands centered at 2.4 eV and 2.8 eV, which appear under laser excitation, present intensities dependent upon previous thermal treatments in oxidizing (O 2 ) or reducing atmosphere (H 2 ). As a key result, the emission band centered at 2.8 eV is clearly enhanced in samples exposed to a reducing atmosphere. From a comparison with the ionoluminescence data, it is concluded that the laser-excited experiments can be rationalized within a framework developed from ion-beam excitation studies. In particular, the band at 2.8 eV, sometimes attributed to oxygen vacancies, behaves as expected for optical transitions from conduction-band (CB) states to the ground state level of the self-trapped exciton center. The band at 2.0 eV reported in ion-beam irradiated STO, and attributed to oxygen vacancies, is not observed in laser-excited crystals. As a consequence of our analysis, a consistent scheme of electronic energy levels and optical transitions can now be reliably offered for strontium titanate.
74 ATOMIC AND MOLECULAR PHYSICS↗
Enhancing Building Energy Efficiency through Advanced Sizing and Dispatch Methods for Energy Storage
Energy storage and electrification of buildings hold great potential for future decarbonization. However, there are several technical and economic barriers that prevent large-scale adoption and integration of energy storage in buildings. These barriers include integration with building control systems, high capital costs, and the necessity to identify and quantify value streams for different stakeholders. To overcome these obstacles, it is crucial to develop advanced sizing and dispatch methods to assist planning and operational decision-making for integrating energy storage in buildings. This work develops simple and flexible optimal sizing and dispatch framework for thermal energy storage (TES) and battery energy storage (BES) systems in large-scale office building. The optimal sizes of TES, BES, as well as other building assets are determined in a joint manner instead of sequentially to avoid sub-optimal solutions. The interaction between the sizing at the planning stage and hourly or sub-hourly dispatch at the operating stage is explicitly modeled. The solution is determined considering both capital costs in optimal sizing and operational benefits in optimal dispatch. Comprehensive assessments are performed using simulation studies to quantify potential energy, economic, and emission benefits by different utility tariffs and climate locations, to improve our understanding of the techno-economic performance of different TES and BES systems, and to identify barriers for adopting energy storage for buildings. Finally, the proposed framework will provide guidance to a broad range of stakeholders to properly design energy storage in buildings and maximizes potential benefits, thereby advancing affordable building energy storage deployment and helping us accelerating the transition towards a cleaner and more equitable energy economy.
Yu, Mingyung↗
Unraveling the Threads of Environmental Justice in Critical Mineral Extraction: A Framework for Regionalized Life Cycle Data
As we transition to a more sustainable energy system, the extraction and processing of critical minerals becomes increasingly important. However, these industries often raise concerns about environmental and social impacts, particularly in disadvantaged communities. To address these concerns, our research focuses on regionalizing environmental life cycle data to connect it with communities affected by mineral extraction. A framework was developed for collecting life cycle background data that supports the Justice40 Toolset, a market-based approach to evaluating net benefits and costs of critical mineral material recovery pathways. A goal was to alleviate public skepticism around mineral extraction processes, including secondary and unconventional feedstocks, by highlighting both environmental and social impacts. To achieve this, computational analysis and geospatial data science techniques were employed, such as within-scale and across-scale methods and proxy dataset usage. By doing so, we were able to develop a framework for identifying and disaggregating data down to regions small enough to support Justice40 goals. Our approach not only provides valuable tools fo insight into the environmental implications of mineral extraction but also helps policymakers evaluate the social impacts on local communities. This research contributes to a more just and equitable transition to a sustainable energy system, ensuring that marginalized voices are heard in decision-making process.
Davis, Tyler [NETL Site Support Contractor, Nation↗
Adsorption Hysteresis Under Control: Tuning Host–Guest Interactions via a Genetic Algorithm
Mesoporous adsorbent materials offer a large volumetric capacity; however, cyclic adsorption/desorption processes in these systems often suffer from hysteresis and may require a significant pressure swing to access this capacity. To mitigate hysteresis, a proposed strategy is to include nucleation sites on the walls of the mesoporous material to facilitate droplet and bubble formation, lowering the free energy barriers to the respective phase transitions. It is unclear, however, what combination of adsorbate− adsorbent interactions and spatial patterning would be beneficial for a given application, considering that improvements to some sorption properties may come at the expense of other attributes. To understand these interconnected observables, we examine two model systems, planar-slit and cylindrical pores with tunable interaction sites, using GPU-accelerated transition matrix Monte Carlo simulations. The simulations provide a free energy map of the pressure−adsorption space in a matter of minutes, which we use to track adsorption isotherm characteristics as a function of adsorbent properties. We then leverage the rapid acquisition of simulation data to construct a genetic algorithm to iteratively modify interaction sites of the slit-pore wall to minimize the hysteresis of this system without sacrificing uptake. We find that the adsorption branch of the isotherm is easily modulated via the average host−guest interaction strength, but desorption is only adjustable if there is a suitable bubble nucleation site. Within the context of a slit-pore system, we identify relative interaction strengths and patch sizes required to gain control over both branches of the hysteresis loop.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Search for low-energy neutrinos from astrophysical sources with Borexino
We report on searches for neutrinos and antineutrinos from astrophysical sources performed with the Borexino detector at the Laboratori Nazionali del Gran Sasso in Italy. Electron antineutrinos ( $\bar{ν}_e$ ) are detected in an organic liquid scintillator through the inverse β -decay reaction. In the present work we set model-independent upper limits in the energy range 1.8-16.8 MeV on neutrino fluxes from unknown sources that improve our previous results, on average, by a factor 2.5. Using the same data set, we first obtain experimental constraints on the diffuse supernova $\bar{ν}_e$ fluxes in the previously unexplored region below 8 MeV. A search for $\bar{ν}_e$ in the solar neutrino flux is also presented: the presence of $\bar{ν}_e$ would be a manifestation of a non-zero anomalous magnetic moment of the neutrino, making possible its conversion to antineutrinos in the strong magnetic field of the Sun. We obtain a limit for a solar $\bar{ν}_e$ flux of 384 cm -2 s -1 (90% C.L.), assuming an undistorted solar 8 B neutrinos energy spectrum, that corresponds to a transition probability pνe→$\bar{ν}_e$< 7.2 ×10-5 (90% C.L.) for E $\bar{ν}_e$ > 1.8 MeV.At lower energies, by investigating the spectral shape of elastic scattering events, we obtain a new limit on solar 7 Be- ν e conversion into $\bar{ν}_e$ of pνe→$\bar{ν}_e$< 0.14 (90% C.L.) at 0.862 MeV. Last, we investigate solar flares as possible neutrino sources and obtain the strongest up-to-date limits on the fluence of neutrinos of all flavor neutrino below 3–7 MeV. Assuming the neutrino flux to be proportional to the flare’s intensity, we exclude an intense solar flare as the cause of the observed excess of events in run 117 of the Cl-Ar Homestake experiment.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Mapping the kinetic evolution of metastable grain boundaries under non-equilibrium processing
The kinetic evolution of a multiplicity of metastable grain boundaries (GBs) under fast driving conditions are studied by atomistic modeling. Assisted with an enhanced statistical analysis, the energetic evolution of GBs over a broad metastability-temperature space is mapped out, wherein two distinct regimes—an ageing regime and a rejuvenating regime—are retrieved with high fidelity. By comparing the results under various conditions (e.g. random perturbations, isothermal annealing, and fast heating/cooling), it is shown that such ageing/rejuvenating mechanism map is universal, irrespective of the actual stimuli used to elicit the metastable GBs. Here, the ageing/rejuvenating phenomena are demonstrated to stem from the energy imbalance of uphill climbing and downhill dropping during sequential transitions in the system's potential energy landscape. Without the necessity of introducing free parameters, such model can reconcile experimentally measured hardness variation of nanocrystalline metals subjected to femto-second laser irradiation, and it therefore provides a novel perspective on achieving a plurality of interfacial states and facilitating previously inaccessible property regimes.
36 MATERIALS SCIENCE↗
Correlating hidden local structural distortion with antiferroelectric-ferroelectric transition in PbZrO 3 -based perovskites
Externally stimulated antiferroelectric-ferroelectric (AFE-FE) transition makes AFE materials attractive for many applications ranging from energy storage to sensing. This transition-mediated macroscopic electrical characteristics have been extensively investigated, yet the underlying structural evolution remains poorly understood. Herein, we study the local- and long-range structural evolutions in the Nb-doped Pb(Zr,Sn,Ti)O 3 perovskites by in-situ X-ray total scattering and diffraction, which show three different types of AFE-FE transitions. The evolution of long-range structure from diffraction and local structure identified by atomic pair distribution function (PDF) are consistent well with the phase transition behavior indicated by macroscopic polarization/strain measurements, while discrepancies exist. Interestingly, frequently employed long-range structure picture that the uniform AFE pseudo-tetragonal to FE rhombohedral transformation is insufficient to understand the distinct composition-dependent AFE-FE transition behaviours. Instead, the reversibility of this transition correlates with the chemically sensitive local atomic displacements revealed by newly developed in-situ PDF. The critical electric field of transition is associated with the local structural differences between the AFE and FE state. The macroscopic electrostrains can be well estimated by the phase transition associated lattice strain and domain alignment from in-situ synchrotron XRD data, while the local strains calculated from in-situ PDFs are found to be much lower. Finally, these results provide a fresh insight into the AFE-FE transition, and advance the understanding of structure-property relationships in AFE materials.
36 MATERIALS SCIENCE↗
Energy characteristics of multi-chiller load distribution algorithms in a large office building
Here, this study evaluates the energy efficiency of multi-chiller systems in large office buildings, focusing on their optimization across various climate zones as defined by ASHRAE. Using EnergyPlus for simulations, the research examines five different load distribution algorithms in multi-chiller systems that range from one to ten chillers, aiming to understand their effectiveness in 15 distinct climate zones. The primary objectives of the study include identifying the energy efficiency of multi-chiller systems in each climate zone, determining the appropriate number of chillers for each zone, and evaluating the performance of the load distribution algorithms. Based on the U.S. Department of Energy’s commercial building model, the results suggest that multi-chiller systems can significantly reduce cooling energy consumption in various climates. Among the algorithms evaluated, the Sequential Uniform Part Load Ratio (SUPLR) algorithm demonstrates notable efficiency, especially in the 4A climate zone (Baltimore), where it achieves substantial energy savings. Applying the SUPLR algorithm in a multi-chiller setup with four chillers in this zone leads to an estimated 24.5 % reduction in energy usage, equivalent to 183 MW annually. The research indicates that a range of 3 to 5 chillers is typically optimal for most climate zones. In-depth analysis in the 4A climate zone highlights the importance of minimizing operation hours at low Part Load Ratios (PLR) to ensure that chillers operate at a high Coefficient of Performance (COP). This strategy underscores the potential of well-designed multi-chiller systems to reduce cooling energy demand, particularly in climates with transitional seasons. This study provides an overview of the energy-saving potential of multi-chiller systems, applicable across a variety of climatic scenarios.
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗