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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Measurement of the Z boson invisible width at $\sqrt{s}=13$ TeV with the ATLAS detector

A measurement of the invisible width of the Z boson using events with jets and missing transverse momentum is presented using 37 fb -1 of 13 TeV proton–proton data collected by the ATLAS detector in 2015 and 2016. The ratio of Z → inv to Z → ℓℓ events, where inv refers to non-detected particles and ℓ is either an electron or a muon, is measured and corrected for detector effects. Events with at least one energetic central jet with p T ≥ 110 GeV are selected for both the Z → inv and Z → ℓℓ final states to obtain a similar phase space in the ratio. The invisible width is measured to be 506 ± 2 (stat.) ± 12 (syst.) MeV and is the single most precise recoil-based measurement. The result is in agreement with the most precise determination from LEP and the Standard Model prediction based on three neutrino generations.

13000 GeV-cms↗
DOE OSTI2024

Advanced Design and 3D Printing Strategies With Alginate‐Nanoclay Nanocomposites: From Microstructure to Bioprinting

Nanocomposites made from alginate and nanoclay are extensively applied for diverse biomedical applications. However, the lack of a clear understanding of the interactions between alginate and nanoclay makes it difficult to rationally design the nanocomposites for different material extrusion-based 3D bioprinting strategies. Here, a combined analytical model is proposed to accurately predict the interaction mechanisms between alginate and nanoclay through small-angle neutron scattering. These mechanisms are summarized into a phase diagram that can guide the design of alginate-nanoclay nanocomposites for different bioprinting applications. The rheological properties of various nanocomposites are measured to validate the proposed interaction mechanisms at the macroscale. Accordingly, three representative extrusion-based bioprinting strategies are linked with the nanocomposite design and applied to freeform fabricate complex structures. In conclusion, a roadmap is summarized to bridge the gap between biomaterial design and bioprinting processes, enabling the rapid and rational selection of biomaterial formula based on available 3D printing methods, and vice versa.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Generalized Brunauer–Emmett–Teller Isotherm for Mixed-Gas Multilayer Adsorption Equilibria

Here, this work presents a rigorous thermodynamic framework to calculate mixed-gas multilayer adsorption equilibria from single-component isotherms and vapor–liquid equilibria. Named the generalized Brunauer–Emmett–Teller (gBET) isotherm, the newly formulated isotherm considers adsorbent surface heterogeneity, competitive adsorption on the monolayer, condensation–evaporation on the subsequent layers, and adsorbed phase nonideality for the monolayer and the subsequent layers. The monolayer adsorbed phase nonideality is tracked by using an area-based adsorption nonrandom two-liquid activity coefficient model. The adsorbed phase composition and corresponding nonideality in the subsequent layers are calculated at the dew point condition of the mixed gas with either an equation of state or an activity coefficient model for the vapor–liquid equilibria. The proposed model is validated with six single and three binary multilayer adsorption equilibrium systems, and the model results are compared against those from the classical BET isotherm for single-component adsorption and ideal adsorbed solution theory for mixed-gas adsorption equilibria.

09 BIOMASS FUELS↗
DOE OSTI2025

Spin-strain interactions under hydrostatic pressure in α-RuCl 3

We investigate the effects of hydrostatic pressure on 𝛼−RuCl 3 , a prototypical material for the Kitaev spin model on a honeycomb lattice with a possible spin-liquid ground state. Using ultrasound measurements at pressures up to 1.16 GPa, we reveal significant modifications of the acoustic properties and the 𝐻−𝑇 phase diagram of this material. Hydrostatic pressure suppresses the three-dimensional magnetic order and induces a dimerization transition at higher pressures. At low pressures, the sound attenuation exhibits a linear temperature dependence, while above 0.28 GPa, it becomes nearly temperature independent, suggesting a shift in the phonon scattering regime dominated by Majorana fermions. These findings provide new insights into spin-strain interactions in Kitaev magnets and deliver a detailed characterization of the 𝐻−𝑇 phase diagram of 𝛼−RuCl 3 under hydrostatic pressure.

Focused ion beam↗
DOE OSTI2020

Microstructure, Thermal, and Mechanical Properties Relationships in U and UZr Alloys (Final Report)

Uranium-zirconium (U-Zr) alloys are candidate fuel systems for transmutation based reactors that can be used to burn long-lived minor actinides and fission products in fast spectrum reactors. Metallic fuels have also been gaining more recent attention for applications as accident tolerant fuels, as well as for use in small modular reactors. This research focused on a “science-based” approach to capture the connections between U and U-Zr alloys’ three-dimensional (3-D) microstructure, thermal properties, and mechanical properties through closely coordinated experiments and modeling efforts from the unirradiated to the irradiated fuels. Advanced characterization and modeling techniques were used to understand irradiation-induced microstructural evolution and its direct impact on the thermal and mechanical properties of U and U-Zr fuel. Closely coordinated experiments and modeling were performed to provide crucial data that does not currently exist. Overall, this research spanned multiple length and time scales within the models and experiments. The scope of the research encompassed the understanding of the irradiation effects in U and various U-Zr alloys with particular attention paid to three task areas: (1) microstructural evolution, (2) in-situ/ex-situ thermal and mechanical properties, and (3) multiscale modeling connections to microstructure, thermal, and mechanical properties. This research resulted in (1) the 3-D characterization of neutron irradiated U-Zr fuel in multiple phase regions to better understand fission gas swelling and constituent redistribution, (2) development of a microstructural model linking thermal and mechanical properties via in situ Raman and nanoindentation, (3) and mesoscale phase field modeling was coupled with the AEH method in the MOOSE framework was used to calculate the effective thermal conductivities of U-Zr fuels consisting of α-U and δ-UZr 2 heterogeneous microstructures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Dynamic Rupture Simulations of Caldera Collapse Earthquakes: Effects of Wave Radiation, Magma Viscosity, and Evidence of Complex Nucleation at Kilauea 2018

All instrumented basaltic caldera collapses have generated M w > 5 very long period earthquakes. However, previous studies of source dynamics have been limited to lumped models treating the caldera block as rigid, leaving open questions related to how ruptures initiate and propagate around the ring fault, and the seismic expressions of those dynamics. Here, we present the first 3D numerical model capturing the nucleation and propagation of ring fault rupture, the mechanical coupling to the underlying viscoelastic magma, and the associated seismic wavefield. We demonstrate that seismic radiation, neglected in previous models, acts as a damping mechanism reducing coseismic slip by up to half, with effects most pronounced for large magma chamber volume/ring fault radius or highly compliant crust/compressible magma. Viscosity of basaltic magma has negligible effect on collapse dynamics. In contrast, viscosity of silicic magma significantly reduces ring fault slip. We use the model to simulate the 2018 Kilauea caldera collapse. Three stages of collapse, characterized by ring fault rupture initiation and propagation, deceleration of the downward-moving caldera block and magma column, and post-collapse resonant oscillations, in addition to chamber pressurization, are identified in simulated and observed (unfiltered) near-field seismograms. A detailed comparison of simulated and observed displacement waveforms corresponding to collapse earthquakes with hypocenters at various azimuths of the ring fault reveals a complex nucleation phase for earthquakes initiated on the northwest. Our numerical simulation framework will enhance future efforts to reconcile seismic and geodetic observations of caldera collapse with conceptual models of ring fault and magma chamber dynamics.

58 GEOSCIENCES↗
DOE OSTI2024

Phase field-volumetric lattice Boltzmann model of ion uptake in porous nuclear waste form materials under continuous flow

The flow field within the mesopores of sorbent particles plays a crucial role in radionuclide diffusion and ion uptake kinetics, thus, impacting the overall performance of porous nuclear waste form materials. To fundamentally understand the influence of microstructures and material properties on the radionuclide absorption and retention processes requires a coupled multi-physics model that considers the advection and diffusion within the flow field, the reaction at liquid-solid interfaces, and finally, the solid-state diffusion within a complex nanoporous medium. Here, this study employs the volumetric lattice Boltzmann method (VLBM) to accurately and efficiently calculate the steady state velocity field inside the mesopores of sorbent particles. The obtained velocity field is then utilized to calculate the advection of ions in the steady flow. A phase field (PF) model of ion uptake is used to describe the reaction occurring at the solid-liquid interface and diffusion inside the porous medium. The integrated PF-VLBM model is verified in terms of the mass conservation and numerical efficiency and validated qualitatively with experimental observation data. Then, it is applied to study the influence of thermodynamic and kinetic properties, as well as flow field conditions on the ion uptake kinetics. The numerical results demonstrate that the ion uptake kinetics in porous particles has three distinct stages, which is in agreement with the observations in continuous flow experiments. In the first stage, the kinetics is predominantly controlled by the flow field and ion diffusivity in the liquid phase. The kinetics in the second stage is primarily governed by ion diffusivity in the solid phase. In the third stage the system reaches a dynamic equilibrium with a net zero uptake flux at the interface. It is also found that porous structures significantly affect the efficiency and capacity of ion uptake. The simulation results can help to understand the physics behind the observed ion uptake kinetics in experiments and to facilitate the development of constitutive equations that can account for heterogeneous microstructures in engineering performance codes.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Low-cost fin-tube heat exchanger design for building thermal energy storage using phase change material

Heat transfer in phase change materials (PCMs) is complex because the melting and freezing fronts change as functions of stored or released heat. In prior attempts to optimize heat exchangers (HXs) in one or two dimensions, complex geometry has often been used to maximize the melt and freeze front area. This complex geometry is difficult and hence expensive to construct. This paper proposes a multiple-scale 3D finite element modeling approach to design fin-tube HXs for low-cost latent thermal energy storage applications. Further, the optimal fin and tube designs were determined at three scales (unit-scale, medium-scale, and large-scale) by modeling the melt and freeze front in three dimensions and using measured bulk thermal properties. The finite element model was validated by comparing it with the experimental data for a referenced design of a similar type. The results indicate that commercially available organic PCMs with low conductivity (<0.3 W/m·K) can have charge and discharge times appropriate for building thermal energy storage (i.e., 4–5 h) with fin-tube HX designs at costs <$26/kWh, even when the temperature difference (5.56°C) between the heat transfer fluid and the PCM phase change temperature is small. However, as the HX increases in length, the temperature reduction along the tube limits some larger-scale designs.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Clusters have edges: the projected phase-space structure of SDSS redMaPPer clusters

ABSTRACT We study the distribution of line-of-sight velocities of galaxies in the vicinity of Sloan Digital Sky Survey (SDSS) red-sequence Matched-filter Probabilistic Percolation (redMaPPer) galaxy clusters. Based on their velocities, galaxies can be split into two categories: galaxies that are dynamically associated with the cluster, and random line-of-sight projections. Both the fraction of galaxies associated with the galaxy clusters, and the velocity dispersion of the same, exhibit a sharp feature as a function of radius. The feature occurs at a radial scale Redge ≈ 2.2Rλ, where Rλ is the cluster radius assigned by redMaPPer. We refer to Redge as the ‘edge radius’. These results are naturally explained by a model that further splits the galaxies dynamically associated with a galaxy cluster into a component of galaxies orbiting the halo and an infalling galaxy component. The edge radius Redge constitutes a true ‘cluster edge’, in the sense that no orbiting structures exist past this radius. A companion paper tests whether the ‘halo edge’ hypothesis holds when investigating the full three-dimensional phase-space distribution of dark matter substructures in numerical simulations, and demonstrates that this radius coincides with a suitably defined splashback radius.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

First-principles study of Al/Al 3 Ni interfaces

Al-Ni alloys have shown promise for high-temperature applications due to the strengthening of Al 3 Ni fibers resistant to coarsening and spheroidization up to 400°C. While the interface between Al and Al 3 Ni phases affects the coarsening rate of Al 3 Ni at elevated temperatures, its characteristics are largely unknown to date. Here, we have constructed various supercells to model this interface and performed a first-principles study based on density functional theory (DFT). We have considered three groups of Al/Al 3 Ni interfaces: experimentally reported orientation relationships from the solidification studies, crystallographically similar Fe-Fe 3 C pearlite interfaces, and the family of low-index (100) termination planes. We have analyzed the correlation between the DFT Al/Al 3 Ni interfacial energies and characteristic features, e.g., excess free volume and the number of broken bonds. We outline the further experimental and computational analysis required to improve the interface modeling of Al/Al 3 Ni.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A review of tidal energy—Resource, feedbacks, and environmental interactions

The ocean contains a variety of renewable energy resources, little of which has been exploited. Here, we review both tidal range and tidal stream energy, with a focus on the resource, feedbacks, and environmental interactions. The review covers a wide range of timescales of relevance to tidal energy, from fortnightly (spring-neap) and semi-diurnal variability, down to array, and device-scale turbulence. When simulating the regional tidal energy resource, and to assess environmental impacts, it is necessary to account for feedbacks between the tidal array and the resource itself. We critically review various methods for simulating energy extraction, from insights gained through theoretical studies of “tidal fences” in idealized channels, to realistic three-dimensional model studies with complex geometry and arrays of turbines represented by momentum sinks and additional turbulence due to the presence of rotors and support structures. We discuss how variability can be reduced by developing multiple (aggregated) sites with a consideration of the enhanced phase diversity offered by exploiting less energetic tidal currents. This leads to future research questions that have not yet been explored in depth at first-generation tidal sites in relatively sheltered channels (e.g., the interaction of waves with currents). Such enhanced understanding of real sea conditions, including the effects of wind and waves, leads to our other identified primary future research direction—reduced uncertainties in turbulence predictions, including the development of realistic models that simulate the interaction between ambient turbulence and the turbulence resulting from multiple wakes, and changes to system-wide hydrodynamics, water quality, and sedimentation.

Environmental impacts↗
DOE OSTI2020

Ultrafast dynamics of 2-thiouracil investigated by time-resolved Auger spectroscopy

In this paper, we present time-resolved ultraviolet-pump x-ray probe Auger spectra of 2-thiouracil. An ultraviolet induced shift towards higher kinetic energies is observed in the sulfur 2p Auger decay. The difference Auger spectra of pumped and unpumped molecules exhibit ultrafast dynamics in the shift amplitude, in which three phases can be recognized. In the first 100 fs, a shift towards higher kinetic energies is observed, followed by a 400 fs shift back to lower kinetic energies and a 1 ps shift again to higher kinetic energies. We use a simple Coulomb-model, aided by quantum chemical calculations of potential energy states, to deduce a C-S bond expansion within the first 100 fs. The bond elongation triggers internal conversion from the photoexcited S 2 to the S 1 state. Based on timescales, the subsequent dynamics can be interpreted in terms of S 1 nuclear relaxation and S 1 -triplet internal conversion.

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

Interaction-induced velocity renormalization in magic-angle twisted multilayer graphene

Abstract Twistronics heterostructures provide a novel route to control the electronic single particle velocity and thereby to engineer strong effective interactions. Here we show that the reverse may also hold, i.e. that these interactions strongly renormalize the band structure. We demonstrate this mechanism for alternating-twist magic-angle three- and four-layer graphene at charge neutrality and in the vicinity of a phase transition which can be described by an Ising Gross-Neveu critical point corresponding, e.g. to the onset of valley Hall or Hall order. While the non-interacting model displays massless Dirac excitations with strongly different velocities, we show that interaction corrections make them equal in the infrared. However, the renormalization group flow of the velocities and of the coupling to the critical bosonic mode is strongly non-monotonic and dominated by the vicinity of a repulsive fixed point. We predict experimental consequences of this theory for tunneling and transport experiments and discuss the expected behavior at other quantum critical points, including those corresponding to intervalley coherent ordering.

Classen, Laura↗
DOE OSTI2026

Reduced-action-integral approach for photon-photon interactions in vacuum

Electromagnetic waves propagating through vacuum can polarize virtual electron–positron pairs; this polarization, in turn, nonlinearly modifies their propagation. A semi-classical nonlinear wave equation describing the propagation is derived from the Euler–Heisenberg Lagrangian density, which captures vacuum polarization effects up to the one-loop level. In this article, we present a reduced-actionintegral approach that enables rapid modeling of nonlinear phenomena arising from the Euler– Heisenberg Lagrangian. Application of the variational principle to the reduced action provides equations of motion for familiar light-pulse parameters, such as spot size, phase, polarization, and phase-front curvature, without requiring full-field simulations. Three examples demonstrate the utility of the approach: phase modulation, birefringence, and frequency mixing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Microscopic Mechanisms of Glasslike Lattice Thermal Transport in Cubic Cu 12 Sb 4 S 13 Tetrahedrites

Materials based on cubic tetrahedrites (Cu 12 Sb 4 S 13 ) are useful thermoelectrics with unusual thermal and electrical transport properties, such as very low and nearly temperature-independent lattice thermal conductivity (κ L ). We explain the microscopic origin of the glasslike κ L in Cu 12 Sb 4 S 13 by explicitly treating anharmonicity up to quartic terms for both phonon energies and phonon scattering rates. We show that the strongly unstable phonon modes associated with trigonally coordinated Cu atoms are anharmonically stabilized above approximately 100 K and continue hardening with increasing temperature in accord with experimental data. This temperature-induced hardening effect reduces scattering of heat carrying acoustic modes by reducing the available phase space for three-phonon processes, thereby balancing the conventional ∝ T increase in scattering due to phonon population and yielding nearly temperature independent κ L . Furthermore, we find that very strong phonon broadening leads to a qualitative breakdown of the conventional phonon-gas model and modify the dominant heat transport mechanism from the particlelike phonon wave packet propagation to incoherent contributions described by the off-diagonal terms in the heat-flux operator, which are typically prevailing in glasses and disordered crystals. Furthermore, our work paves the way to a deeper understanding of glasslike thermal conductivity in complex crystals with strong anharmonicity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe 3+ chalcogenide chain

Motivated by recent developments in the study of quasi-one-dimensional iron systems with Fe 2+ , we comprehensively study an Fe 3+ chalcogenide chain system. Based on first-principles calculations, the Fe 3+ chain has a similar electronic structure to that discussed before for the Fe 2+ chain, because of the similar Fe⁢𝑋 4 (𝑋 = S or Se) tetrahedron-chain geometry. Furthermore, a three-orbital electronic Hubbard model for this chain was constructed using the density matrix renormalization group method. A robust antiferromagnetic coupling was unveiled in the chain direction. In addition, in the intermediate electronic correlation 𝑈/𝑊 region, we found an interesting orbital-selective Mott phase with the coexistence of localized and itinerant electrons (𝑈 is the on-site Hubbard repulsion, while 𝑊 is the electronic bandwidth) based on the orbital-selective behavior observed in the charge fluctuations. Furthermore, we do not observe any obvious pairing tendency in the Fe 3+ chain in the electronic-correlation 𝑈/𝑊 region, where superconducting pairing tendencies were reported before in iron ladders. This suggests that superconductivity is unlikely to emerge in the Fe 3+ systems. Finally, our results clearly establish the similarities and differences between Fe 2+ and Fe 3+ iron chains, as well as iron ladders.

density matrix renormalization group↗
DOE OSTI2026

Dataset_for_Molecular_Motion_Below_the_Glass_Transition_A_Solid-State_NMR_Study_of_Siloxane_Polymer_Dynamics Study

This dataset contains solid-state 1H and 13C NMR relaxometry data, differential scanning calorimetry (DSC) data, and size exclusion chromatography (SEC/GPC) data supporting the study of sub-glass-transition (sub-Tg) molecular dynamics in a composition- and sequence-controlled series of diphenyl-substituted polysiloxanes (PDMS, 14Ph, 33Ph, 50Ph, 67Ph, and 100Ph; 0–100% diphenylsiloxane content by mole).All solid-state NMR data were acquired on a 200 MHz Bruker Avance III HD spectrometer using a static 7 mm HX probe or a 4 mm HX probe under 4 kHz magic-angle spinning. Raw Bruker TopSpin experiment folders are included for: (1) variable-temperature 1H lineshape measurements used to determine linewidth (FWHM) as a function of temperature across the glass transition; (2) 1H T1 (saturation recovery with solid-echo detection), probing nanosecond-scale dynamics near the 1H Larmor frequency; (3) 1H T1rho (direct spin-lock, 62.5 kHz), probing microsecond-scale segmental dynamics; (4) 13C-detected Lee–Goldburg cross-polarization 1H T1rho (LGCPH T1rho) for 33Ph and 50Ph, resolving aromatic and aliphatic proton environments; and (5) 13C T1 relaxation for 33Ph and 50Ph. Differential scanning calorimetry data (TA Instruments DSC 25, −150 to +120 °C, up to +300 °C for 100Ph, 10 °C/min) are included for all six compositions and support the glass-transition temperatures in Table 1 and Figure 1. Size exclusion chromatography data (Agilent 1200 Series, PL-Gel 300 mixed-C column, THF mobile phase, polystyrene calibration standards) are included for the three synthesized copolymers (33Ph, 50Ph, 67Ph) and support the number-average molecular weights in Table 1. Processed data include per-composition relaxation-time summaries (Excel), curve-fitting and Bloembergen-Purcell-Pound (BPP) model analysis notebooks (Jupyter/Python), and Igor Pro (.pxp) master files used to generate the manuscript's figures.

Bloembergen-Purcell-Pound theory↗