Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Large Nc”

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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Electrical readout of topological spin order in ultrathin insulators with small magnetization

Probing magnetic order in insulators with small magnetization is particularly challenging in the ultrathin limit, where magnetometry and diffraction lose sensitivity. Here, in this study, we show that topological spin order with vanishingly small magnetization can be electrically detected through an interfacial topological Hall effect in heavy-metal/magnetic-insulator heterostructures. Using Pt coupled to the canted antiferromagnetic insulator hexagonal LuFe⁢O 3 (h-LuFe⁢O 3 ) we observe an unusually large and robust Hall response arising from the transfer of real-space spin topology across the interface via magnetic proximity effect (MPE). This interfacial signal enables detection of magnetic order in h-LuFe⁢O 3 with an extremely small net magnetization (0.025 𝜇 B /Fe), corresponding to Hall-conductivity-magnetization ratio ≈ 2 V −1 , which is one to two orders of magnitude large than other MPE-induced Hall effects and anomalous Hall effects of conducting magnets. This high sensitivity allows detection of magnetic order in h-LuFe⁢O 3 down to a thickness of only 1.5 unit cells. Our results establish an interfacial Hall-based approach for electrically probing topological spin structures in ultrathin insulators and the related interfaces, enabling access to magnetic order in regimes where conventional probes fail.

Topological Hall Effect↗
DOE OSTI2017

Enhanced Size Selection in Two-Photon Excitation for CsPbBr 3 Perovskite Nanocrystals

Here, cesium lead bromide (CsPbBr 3 ) perovskite nanocrystals (NCs), with large two-photon absorption (TPA) cross-section and bright photoluminescence (PL), have been demonstrated as stable two-photon-pumped lasing medium. With two-photon excitation, red-shifted PL spectrum and increased PL lifetime is observed compared with one-photon excitation. We have investigated the origin of such difference using time-resolved laser spectroscopies. We ascribe the difference to the enhanced size selection of NCs by two-photon excitation. Because of inherent nonlinearity, the size dependence of absorption cross-section under TPA is stronger. Consequently, larger size NCs are preferably excited, leading to longer excited-state lifetime and red-shifted PL emission. In a broad view, the enhanced size selection in two-photon excitation of CsPbBr 3 NCs is likely a general feature of the perovskite NCs and can be tuned via NC size distribution to influence their performance within NC-based nonlinear optical materials and devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Twin boundary spacing effects on shock response and spall behaviors of hierarchically nanotwinned fcc metals

Atomistic deformation mechanisms of hierarchically nano-twinned (NT) Ag under shock conditions have been investigated using a series of large-scale molecular dynamics simulations. For the same grain size d and the same spacing of primary twins λ{sub 1}, the average flow stress behind the shock front in hierarchically NT Ag first increases with decreasing spacing of secondary twins λ{sub 2}, achieving a maximum at a critical λ{sub 2}, and then drops as λ{sub 2} decreases further. Above the critical λ{sub 2}, the deformation mechanisms are dominated by three type strengthening mechanisms: (a) partial dislocations emitted from grain boundaries (GBs) travel across other boundaries; (b) partial dislocations emitted from twin boundaries (TBs) travel across other TBs; (c) formation of tertiary twins. Below the critical λ{sub 2}, the deformation mechanism are dominated by two softening mechanisms: (a) detwinning of secondary twins; (b) formation of new grains by cross slip of partial dislocations. Moreover, the twin-free nanocrystalline (NC) Ag is found to have lower average flow stress behind the shock front than those of all hierarchically NT Ag samples except the one with the smallest λ{sub 2} of 0.71 nm. No apparent correlation between the spall strength and λ{sub 2} is observed in hierarchically NT Ag, since voids always nucleate at both GBs and boundaries of the primary twins. However, twin-free NC Ag is found to have higher spall strength than hierarchically NT Ag. Voids can only nucleate from GBs for twin-free NC Ag, therefore, twin-free NC Ag has less nucleation sources along the shock direction when compared to hierarchically NT Ag, which requiring higher tensile stress to create spallation. These findings should contribute to the understandings of deformation mechanisms of hierarchically NT fcc metals under extreme deformation conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Material Recovery Facilities (MRFs) in the United States: Operations, revenue, and the impact of scale

An analysis was conducted using nationwide survey data to evaluate how material recovery facilities (MRFs) operations vary regionally and with scale. The survey characterized materials, processes, and energy use involved with operations, and revenue for recyclables. This is the first nationwide analysis of MRFs in the US that accounts for mass processed, energy consumed, and revenue. Of a population of 521 MRFs, 48 responses representing MRFs from five US regions were received and analyzed (9.2 % response rate). Responses were analyzed by size according to yearly mass of inbound materials (small: <1,000 Mg/year, medium: 1,000–10,000 Mg/year, and large: >10,000 Mg/year). Most MRFs identify as single-stream; source from residences; utilize tipping floors, picking lines, baling and warehousing; and are powered by electricity. Most revenue and inbound mass (>50%) came from fiber (cardboard and paper). Glass had little revenue, and plastics were difficult to transition to market. Percent residue ranged from 1-39%, averaged <20%, and increased as the mass of inbound material increased. Large MRFs reported more sources of material, employed advanced sorting technology, had greater plastics revenue (33% versus 5% for small MRFs), and had more market access for plastics compared to small MRFs. Large MRFs had two orders of magnitude less annual electricity consumption per Mg recyclables than small MRFs (5–90 kWh/Mg versus ∼300–550 kWh/Mg). Results demonstrate environmental and economic benefits of larger-scale MRFs, which could be implemented more broadly in the US through regional hub-and-spoke arrangements for collecting and processing recyclables, lowering energy consumption and increasing revenue for recyclables.

Hub-and-Spoke↗
DOE OSTI2010

Nanoimprinted Diffraction Gratings for Light Trapping in Crystal-Silicon Film Photovoltaics

Crystal-silicon (c-Si) film photovoltaics hold the promise of combining the advantages of state-of-the-art wafer-silicon technology with the scalability and the inherently much lower cost of thin-film solar technologies. In the thickness range of 2-20 μm very effective light trapping is essential to absorb sufficient red and near-infrared (NIR) light and reach targeted efficiencies of 16% 18%, as defined by the U.S. National Solar Technology Roadmap. One proposed method is diffractive light trapping, which, at least in certain wavelength ranges, can theoretically outperform light trapping through random scattering at a rough surface or interface. The goals of this project were (1) to develop a nanoimprinting process for a high-refractive-index dielectric material, (2) to fabricate diffraction gratings as back-reflectors using this material, and (3) to demonstrate for a 2c-Si film an improvement in AM1.5 photon absorption of at least 80% relative to single-pass absorption. We achieved goals (1) and (2). We developed a soft-imprint method for sol-based titanium dioxide precursor films (index range 2.3-2.4) and integrated imprinted films in thin-film silicon devices. We did not fully reach goal (3): depending on the model used for interpretation of the optical experimental data, AM1.5 photon absorption was improved by only 53% (coherent electromagnetic model) to 66% (non-coherent ray-tracing model). When compared to a metallized flat reference film (double-pass absorption), the improvement due to the grating is only 6%, if the (more conservative) electromagnetic model is used. Other important achievements from this project were: • We perfected an imprinting method for another ceramic material, aluminum oxide phosphate, which is index-matched with glass. • We tested diffractive light trapping at different incidence angles and found positive evidence for light trapping for angles up to 50°, although the light-trapping efficiency decreased with increasing incidence angle. • The extent of the trapped wavelength range scales with the refractive index of the dielectric material. The full benefit of a high refractive index, however, is only achieved if the dielectric layer underneath the grating layer (the residual layer) is sufficiently thick (several 100 nm). For a very thin residual layer, the light wave is predominantly localized in the underlying material during diffraction, and this material's refractive index then determines the trapping range. The (welcomed) consequence is that if this material is the silicon absorber layer, e.g. in a thin-film superstrate configuration, a very large trapping range can be achieved even if a low-index dielectric is used. We tested this directly through light-trapping experiments in glass plates using two different imprinted dielectric materials, titanium dioxide (index range 2.3-2.4) and aluminum oxide phosphate (index 1.5), with thick and thin residual layers. • We tested both copper and aluminum as low-cost reflector alternatives to silver on the grating back sides. In the relevant wavelength range above 650 nm, copper not only has the same high reflectance as silver, but the diffraction efficiency is also on par with silver. • A total of five scientific publications resulting from this work have either been published or are in preparation for submission (see Detailed Technical Report, below). Two conference presentations were given. In conclusion, we successfully developed nanoimprinting techniques for two ceramic precursor materials and tested diffractive light trapping in c-Si and nc-Si:H thin-film devices. The measured amount of light trapping did not fully reach our target value. The lessons learned from this project, however, both concerning experimental techniques and theoretical/modeling methods, have been extensive. Light trapping remains a central issue in thin c-Si technology, and we recommend to the US Department of Energy to increase research in this important area.

14 SOLAR ENERGY↗
DOE OSTI2017

Characterization of Silicon Nanocrystal Surfaces by Multidimensional Solid-State NMR Spectroscopy

The chemical and photophysical properties of silicon nanocrystals (Si NCs) are strongly dependent on the chemical composition and structure of their surfaces. Here we use fast magic angle spinning (MAS) and proton detection to enable the rapid acquisition of dipolar and scalar 2D 1 H– 29 Si heteronuclear correlation (HETCOR) solid-state NMR spectra and reveal a molecular picture of hydride-terminated and alkyl-functionalized surfaces of Si NCs produced in a nonthermal plasma. 2D 1 H– 29 Si HETCOR and dipolar 2D 1 H– 1 H multiple-quantum correlation spectra illustrate that resonances from surface mono-, di-, and trihydride groups cannot be resolved, contrary to previous literature assignments. Instead the 2D NMR spectra illustrate that there is large distribution of 1 H and 29 Si chemical shifts for the surface hydride species in both the as-synthesized and functionalized Si NCs. However, proton-detected 1 H– 29 Si refocused INEPT experiments can be used to unambiguously differentiate NMR signals from the different surface hydrides. Varying the 29 Si evolution time in refocused INEPT experiments and fitting the oscillation of the NMR signals allows for the relative populations of the different surface hydrides to be estimated. This analysis confirms that monohydride species are the predominant surface species on the as-synthesized Si NCs. A reduction in the populations of the di- and trihydrides is observed upon functionalization with alkyl groups, consistent with our previous hypothesis that the trihydride, or silyl (*SiH 3 ), group is primarily responsible for initiating surface functionalization reactions. Density functional theory (DFT) calculations were used to obtain quantum chemical structural models of the Si NC surface and reproduce the observed 1 H and 29 Si chemical shifts. Furthermore, the approaches outlined here will be useful to obtain a more detailed picture of surface structures for Si NCs and other hydride-passivated nanomaterials.

29Si NMR↗
NASA NTRS1998

Gale Crater: An Amazonian Impact Crater Lake at the Plateau/Plain Boundary

Gale is a 140-km diameter impact crater located at the plateau/plain boundary in the Aeolis Northeast subquadrangle of Mars (5S/223W). The crater is bordered in the northward direction by the Elysium Basin, and in eastward direction by Hesperian channels and the Aeolis Mensae 2. The crater displays a rim with two distinct erosion stages: (a) though eroded, the south rim of Gale has an apparent crest line visible from the north to the southwest (b) the west and northwest rims are characterized by a strong erosion that, in some places, partially destroyed the rampart, leaving remnant pits embayed in smooth-like deposits. The same type of deposits is observed north, outside Gale, it also borders the Aeolis Mensae, covers the bottom of the plateau scarp, and the crater floor. The central part of Gale shows a 6400 km2 subround and asymmetrical deposit: (a) the south part is composed of smooth material, (b) the north part shows spectacular terraces, streamlines, and channels. The transition between the two parts of the deposit is characterized by a scarp ranging from 200 to 2000 in high. The highest point of the scarp is at the center of the crater, and probably corresponds to a central peak. Gale crater does not show a major channel directly inflowing. However, several large fluvi systems are bordering the crater, and could be at the origin of the flooding of the crater, or have contributed to. One fluvial system is entering the crater by the southwest rim but cannot be accounted alone for the volume of sediment deposited in the crater. This channel erodes the crater floor deposit, and ends in a irregular-shaped and dark albedo feature. Gale crater shows the morphology of a crater filled during sedimentation episodes, and then eroded Part of the lower sediment deposition contained in Gale might be ancient and not only aqueous in origin. According to the regional geologic history, the sedimentary deposit could be a mixture of aeolian and pyroclastic material, and aqueous sedimentary material that can originate both from drainage of the regional subsurface aquifer, and/or from surface flood. The central deposit shows three main levels: (a) the current crater floor (north of Gale), (b) an ancient level about 200 rn higher (south of Gale), and (c) the massive terraced deposits. A crater statistics on the 15,400 kM2 area of the crater floor and deposit [3,41 gave: 259+/-112.4 craters, most of them partly embayed in the sedimentary deposit, and all inferior to 5-km diameter. For superimposed crater population only, the result is 194+/-112. The deduced relative ages ranges from Early to Middle Amazonian. The population of craters are comparable for the three levels, implying that the last sedimentation/erosion episode on Gale was recent and affected the whole crater. The streamlined morphology of the border of the deposit, the layering, the channels, and the terraces are compatible with a significant fluvio-lacustrine history of the site. Multiple levels may suggest different episodes, but the common statistical age of the three levels shows that the last episode involved the whole crater. The origin of the lake water in Gale may have varied in time. Three major contributions have been proposed: (a) the drainage of the regional underground aquifer by Gale crater over an area of 110-km radius around the crater which would have provided approximately 1,600 cubic km of water, (b), surface drainage entering Gale by the south and north rims. In the south, a 250-km long system originates in the cratered uplands in a Noachian crater material plain (Nc), and crosses Hesperian and Amazonian crater material plains (AHc) northward [1]. Several fluvial systems originate in the Aeolis Mensae, east of Gale. They may had two functions in time: to recharge, the underground aquifer in the region of Gale, and to supply surface water in the crater by overspilling the northern rim, and (c) surface floods that originated from the rising of the water level in the Elysium Basin. According to the Amazonian age of Gale's floor, and the erosion direction in the crater, a flood from Elysium Basin is the most likely event to explain the material observed in Gale, and the formation of the last lake. This last flood may have been important enough to flood the central deposit up to about 1400 m above the crater floor, leaving two islands (non stream lined features) at the center of the deposit. Terrace spacing suggests a regular drop of the lake level in time. Fractures in terraces perpendicular to the shoreline can be interpreted either as: (a) the result of the drainage systems during the waning of the lake, or (b) traces of the pressure of an ice-covered sheet associated with subglacial drainage. The presence of a lake of such volume during the Amazonian period is one more evidence that water was still active on Mars relatively recently. Gale crater offers the rare opportunity to unveil a key-period of the martian history. The Amazonian might proved not as cold and dry as previously thought. The presence of large lakes and basins (Elysium Basin is large as the Mediterranean Sea), reinforces the model of an extensive water activity during the Amazonian that has still to be understood in the context of an assumed cooling and drying planet. The sediments and rocks that were left of this period in Gale keep the record of the climatic conditions of the Amazonian and the clues that are missing to understand the climatic evolution of Mars. In addition, Gale crater presents the advantage to be located at the plateau/plain boundary, which has never been studied and contains information about the two main martian geological units. As a conclusion, we propose a table that summarizes the worthiness of a mission in Gale crater, and the expected science return relative to the objectives to be met by the Surveyor Program. Additional information contained in the original.

Cabrol, N. A.↗
DOE OSTI2023

Cation Adaptive Structures Based on Manganese Cyanide Prussian Blue Analogues: Application of Powder Diffraction Data to Solve Complex, Unprecedented Stoichiometries and New Structure Types

Abstract A Mn(II) salt and A + CN − under anaerobic conditions react to form 2‐D and 3‐D extended structured compounds of A m Mn II n (CN) m+2n stoichiometry. Here, the creation and characterization of this large family of compounds, for example AMn II 3 (CN) 7 , A 2 Mn II 3 (CN) 8 , A 2 Mn II 5 (CN) 12 , A 3 Mn II 5 (CN) 13 , and A 2 Mn II [Mn II (CN) 6 ], where A represents alkali and tetraalkylammonium cations, is reviewed. Cs 2 Mn II [Mn II (CN) 6 ] has the typical Prussian blue face centered cubic unit cell. However, the other alkali salts are monoclinic or rhombohedral. This is in accord with smaller alkali cation radii creating void space that is minimized by increasing the van der Waals stabilization energy by reducing ∠Mn−N≡C, which, strengthens the magnetic coupling and increases the magnetic ordering temperatures. This is attributed to the non‐rigidity of the framework structure due the significant ionic character associated with the high‐spin Mn II sites. For larger tetraalkylammonium cations, the high‐spin Mn sites lack sufficient electrostatic A + ⋅⋅⋅NC stabilization and form unexpected 4‐ and 5‐coordinated Mn sites within a flexible, extended framework around the cation; hence, the size, shape, and charge of the cation dictate the unprecedented stoichio‐metry and unpredictable cation adaptive structures. Antiferromagnetic coupling between adjacent Mn II sites leads to ferrimagnetic ordering, but in some cases antiferromagnetic coupling of ferrimagnetic layers are compensated and synthetic antiferromagnets are observed. The magnetic ordering temperatures for ferrimagnetic A 2 Mn II [Mn II (CN) 6 ] with both octahedral high‐ and low‐spin Mn II sites increase with decreasing ∠Mn−N≡C. The crystal structures for all of the extended structured materials were obtained by powder diffraction.

Chemistry↗
DOE OSTI2018

Strong Effect of Organic Ligands on the Electronic Structure of Metal-Chalcogenide Clusters

It is shown that multiple ionization energies of metal-chalcogenide clusters can be substantially reduced by adding ligands that form charge transfer complexes. In this report we demonstrate this intriguing phenomenon by considering metal-chalcogenide clusters including cases where a cluster has a filled electronic shell with a large gap between the occupied and unoccupied states reminiscent of stable species. The studies include a Co 6 Se 8 core ligated with tri-ethylphosphine (PEt 3 ) ligands forming a stable Co 6 Se 8 (PEt 3 ) 6 species. All of the ligated clusters have a first ionization energy in the range for alkali atoms and multiple ionization energies that are considerably lower than those for the non-ligated clusters. The change in electronic behavior upon ligation can be associated with a shift in the electronic spectrum via a crystal field like effect due to attaching ligands that form charge transfer complexes. We also show that metal-chalcogenide species can be programmed by proper ligand replacement to promote dimerization by first forming the Co 6 Se 8 (PEt 3 ) n (CO) 6-n (n = 0–6) clusters where the CO ligands could be replaced by diisocyanide (CNC 6 H 4 NC) ligands. The diisocyanide ligand acts as a rigid linker between the metallic cores, enabling the formation of a Co 6 Se 8 (PEt 3 ) 5 (CNC 6 H 4 NC)Co 6 Se 8 (PEt 3 ) 5 superatomic molecule (SM), and we examine the electronic and magnetic properties of the recently synthesized SM via studies on an analogous SM with smaller ligands.

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

SWARM: Reimagining scientific workflow management systems in a distributed world

Modern scientific workflows process massive amounts of data from diverse instruments and sensors, leveraging geographically distributed, heterogeneous compute and storage resources—from leadership-class systems to edge devices—connected by high-performance networks. The diversity of resources introduces challenges in harnessing their full potential, with resilience issues arising across applications, system software, networks, storage, and hardware. Today, workflow management systems (WMS) coordinate the execution of computation and data management tasks across target resources. However, WMS’s centralized nature makes them vulnerable to faults and scalability issues that may result in failures of entire computational campaigns. In conclusion, this paper introduces a novel agentic framework for workflow management, fully distributing and decentralizing the WMS functions and modeling them as swarm intelligence agents infused with advanced artificial intelligence solutions and traditional distributed computing algorithms that can make coordinated decisions in the presence of failures of the underlying cyberinfrastructure.

Swarm intelligence↗
DOE OSTI2019

Experimental M 1 response of 40 Ar as a benchmark for neutrino-nucleus scattering calculations

The excitation of atomic nuclei via magnetic dipole transitions is closely related to the inelastic neutral-current neutrino-nucleus (NC-νA) scattering process due to the similarity of the transition operators. NC-νA-scattering serves for the detection of supernova neutrinos and poses a significant source of background in modern liquid-argon based high-energy neutrino detection experiments. To enable tests of the reliability of predictions for neutrino-nucleus scattering, the magnetic dipole response of 40 Ar below 7.7 MeV was characterized in a nuclear resonance fluorescence experiment using quasimonoenergetic γ-ray beams. The linear polarization of the beams allowed for assignments of electric or magnetic character to previously known dipole excitations. A total magnetic dipole strength of $0.36$ $^{+0.04}_{–0.05}$ $μ$ $^{2}_{N}$ was identified in the energy range of the present experiment. Combined with data from previous measurements, the full magnetic dipole strength of 40 Ar below the neutron separation threshold was investigated. Due to the low background in the energy range within the bandwidth of the γ-ray beams, the previous sensitivity limit was improved. Furthermore, a large-scale nuclear shell model calculation in the sd–fp space satisfactorily agrees with the data in terms of excitation energies and strengths of the observed 1 + states.

39 ≤ A ≤ 58↗
DOE OSTI2025

The role of thermal stratification on the co‐spectral properties of momentum transport above an Amazonian forest

The influence of thermal stratification on the turbulent kinetic energy balance has been widely studied; however, its influence on the turbulent stress remains less explored in the presence of tall vegetated canopies and less ideal micrometeorological conditions. Here, the impact of thermal stratification on turbulent momentum flux is considered in the roughness sublayer (RSL) and the atmospheric surface layer (ASL) using the Amazon Tall Tower Observatory (ATTO) in Brazil. A scalewise co‐spectral budget (CSB) model is developed using standard closure schemes for the pressure–velocity decorrelation. The CSB revealed that the co‐spectrum ${F}_{wu}\left({k}_x\right)$ between longitudinal (u') and vertical (w') velocity fluctuations is impacted by the energy spectrum of the vertical velocity ${E}_{ww}\left({k}_x\right)$ and the much less studied longitudinal heat‐flux co‐spectrum ${F}_{u{\theta}_{\mathrm{v}}}\left({k}_x\right)$, where ${\theta}_{\mathrm{v}}^{\prime }$ are temperature fluctuations and ${k}_x$ is the longitudinal wavenumber. Under stable, very stable, and dynamic–convective conditions, the scaling exponent ${F}_{wu}\left({k}_x\right)$ in for the inertial subrange (ISR) scales is dominated by ${F}_{u{\theta}_{\mathrm{v}}}\left({k}_x\right)$ instead of ${E}_{ww}\left({k}_x\right)$. A near ${k}_x^{-7/3}$scaling in ${F}_{u{\theta}_{\mathrm{v}}}\left({k}_x\right)$ robust to large variations in thermal stratification is found, whereas the Kolmogorov ISR scaling for ${E}_{ww}\left({k}_x\right)\sim {k}_x^{-5/3}$ is not found. The scale‐dependent decorrelation time between u' and w' is dominated by ${\epsilon}^{-1/3}{k}_x^{-2/3}$ in the ISR, but is nearly constant for eddies larger than the vertical velocity integral scale, regardless of stability. Implications of these findings for generalized stability correction functions that are based on the turbulent stress budget instead of the turbulent kinetic energy budget are discussed.

canopy turbulence↗
NASA NTRS2010

Modeling of Alkane Oxidation Using Constituents and Species

It is currently not possible to perform simulations of turbulent reactive flows due in particular to complex chemistry, which may contain thousands of reactions and hundreds of species. This complex chemistry results in additional differential equations, making the numerical solution of the equation set computationally prohibitive. Reducing the chemical kinetics mathematical description is one of several important goals in turbulent reactive flow modeling. A chemical kinetics reduction model is proposed for alkane oxidation in air that is based on a parallel methodology to that used in turbulence modeling in the context of the Large Eddy Simulation. The objective of kinetic modeling is to predict the heat release and temperature evolution. This kinetic mechanism is valid over a pressure range from atmospheric to 60 bar, temperatures from 600 K to 2,500 K, and equivalence ratios from 0.125 to 8. This range encompasses diesel, HCCI, and gas-turbine engines, including cold ignition. A computationally efficient kinetic reduction has been proposed for alkanes that has been illustrated for n-heptane using the LLNL heptane mechanism. This model is consistent with turbulence modeling in that scales were first categorized into either those modeled or those computed as progress variables. Species were identified as being either light or heavy. The heavy species were decomposed into defined 13 constituents, and their total molar density was shown to evolve in a quasi-steady manner. The light species behave either in a quasi-steady or unsteady manner. The modeled scales are the total constituent molar density, Nc, and the molar density of the quasi-steady light species. The progress variables are the total constituent molar density rate evolution and the molar densities of the unsteady light species. The unsteady equations for the light species contain contributions of the type gain/loss rates from the heavy species that are modeled consistent with the developed mathematical forms for the total constituent molar density rate evolution; indeed, examination of these gain/loss rates shows that they also have a good quasi-steady behavior with a functional form resembling that of the constituent rate. This finding highlights the fact that the fitting technique provides a methodology that can be repeatedly used to obtain an accurate representation of full or skeletal kinetic models. Assuming success with the modified reduced model, the advantage of the modeling approach is clear. Because this model is based on the Nc rate rather than on that of individual heavy species, even if the number of species increases with increased carbon number in the alkane group, providing that the quasi-steady rate aspect persists, then extension of this model to higher alkanes should be conceptually straightforward, although it remains to be seen if the functional fits would remain valid or would require reconstruction.

Bellan, Jasette↗
DOE OSTI2015

Understanding the ionic liquid [NC 4111 ][NTf 2 ] from individual building blocks: an IR-spectroscopic study

This study explores the interactions underlying the IR spectra of the ionic liquid [NC 4111 ][NTf 2 ] and its deuterated isotopomer [d 9 -NC 4111 ][NTf 2 ] by first isolating the spectra of charged ionic building blocks using mass-selective CIVP spectroscopy and then following the evolution of these bands upon sequential assembly of the ionic constituents. The spectra of the (1,1) and (2,2) neutral ion pairs are recorded using superfluid helium droplets as well as a solid neon matrix, while those of the larger charged aggregates are again obtained with CIVP. In general, the cluster spectra are similar to that of the bulk, with the (2,2) system displaying the closest resemblance. Analysis of the polarization-dependent band intensities of the neutral ion pairs in liquid droplets as a function of external electric field yields dipole moments of the neutral aggregates. This information allows a coarse assessment of the packing structure of the neutral pairs to be antiparallel at 0.37 K, in contrast to the parallel arrangement found for the assembly of small, high-dipole neutral molecules with large rotational constants (e.g., HCN). The role of an extra anion or cation attached to both the (1,1) and the (2,2) ion pairs to form the charged clusters is discussed in the context of an additional remote, more unfavorable binding site intrinsic to the nature of the charged IL clusters and as such not anticipated in the bulk phase. Whereas for the anion itself only the lowest energy trans conformer was observed, the higher clusters showed an additional population of the cis conformer. Finally, the interactions are found to be consistent with a minimal role of hydrogen bonding.

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

Weather and climate extremes in a changing Arctic

Weather and climate extremes are increasingly occurring in the Arctic. Here, in this Review, we evaluate historical and projected changes in rare Arctic extremes across the atmosphere, cryosphere and ocean and elucidate their driving mechanisms. Clear shifts occur in mean and extreme distributions after ~2000. For instance, pre-2000 to post-2000 observational probabilities of 1.5 standard deviation events increase by 20% for atmospheric heat waves, 76.7% for Atlantic layer warm events, 83.5% for Arctic sea ice loss and 62.9% for Greenland Ice Sheet melt extent — in many cases, low probability, rare extreme events in the early period become the norm in the latter period. These observed changes can be explained using a ‘pushing and triggering’ concept, representing interplay between external forcing and internal variability: long-term warming destabilizes the climate system and ‘pushes’ it to a new state, allowing subsequent variability associated with large-scale atmosphere–ocean–ice interactions and synoptic systems to ‘trigger’ extreme events over different timescales. Ongoing anthropogenic warming is expected to further increase the frequency and magnitude of extremes, such that simulated probabilities of 1.5 standard deviation events increase by 72.6% for atmospheric heat waves, 68.7% for Atlantic layer warm events and 93.3% for Greenland Ice Sheet melt rate between historic (1984–2014) and future (2069–2099) periods under a very high emission scenario. Future research should prioritize the development of physically based metrics, enhance high-resolution observation and modelling capabilities and improve understanding of multiscale Arctic climate drivers.

atmospheric dynamics↗
DOE OSTI2025

Genetic control of morphological transitions in a coacervating protein template

Nature routinely exploits liquid–liquid phase separation (LLPS) of proteins to control the assembly and mineralization of hybrid materials. Here, we show that fusion of the Car9 silica-binding peptide to an elastin-like polypeptide (ELP) yields temperature- and sequence-programmable soft matter templates for the synthesis of silicified architectures ranging in size from nanometers to micrometers. Specifically, we demonstrate unprecedented control over the diameter of silica nanoparticles (SiNP) in the 30–60 nm range with 4 nm precision, show that a single arginine residue (R4) in the Car9 sequence underpins the transition from micelles to proteinosomes, and find that substitutions in other basic residues modulate electrostatic repulsion and solvation to enable access to kinetically trapped species. These structures, which include interconnected micelles, small (∼200 nm) and large (>5 µm) vesicles, are readily visualized by SEM imaging following silicification. Molecular dynamics (MD) simulations and AlphaFold predictions reveal that mutations in positively charged residues alter interfacial packing, hydration, and conformational freedom of the silica-binding segments. Overall, our results establish sequence and thermal energy as synergistic levers for morphological control across length scales using solid-binding ELPs and establish mineralization as a powerful tool to visualize the structure of dynamic soft matter assemblies.

hierarchy↗
DOE OSTI2026

Transient uncertainty quantification and Global Sensitivity Analysis of the open-source Molten Chloride Reactor Experiment (MCRE) using GP-PCA surrogate models

Uncertainties in the thermophysical properties of molten salts impact both the steady-state and transient behavior of Molten Salt Reactors (MSRs). In this work, we aim to quantify the influence of such uncertainties on the transient operation of the Molten Chloride Reactor Experiment (MCRE), utilizing the open-source specifications provided for this reactor. Seven representative transient scenarios are considered. For each scenario, we evaluate the impact of thermophysical property uncertainties on four key multiphysics model output variables of interest (VoIs): maximum power density, maximum fuel temperature, maximum reflector temperature, and average fuel velocity magnitude. In addition, we perform a Global Sensitivity Analysis (GSA) by computing Sobol’ indices for the uncertain input parameters to determine their contribution to the variability of each VoI. Conducting GSA is computationally intensive due to the large number of required evaluations of the high-fidelity multiphysics model. To mitigate this cost, we develop a surrogate modeling framework that combines Gaussian Process (GP) regression with Principal Component Analysis (PCA), enabling efficient sample generation for the GSA. Our results show that for energy-related VoIs, thermal conductivity is the dominant contributor to uncertainty. In contrast, for flow-related VoIs, density and dynamic viscosity are the primary sources of uncertainty. The specific heat of the fuel salt was found to play a secondary role in the transient analyses.

42 - ENGINEERING↗
DOE OSTI2025

First Temperature Profile of a Stellar Flare Using Differential Chromatic Refraction

We present the first derivation of a stellar flare temperature profile from single-band photometry. Stellar flare DWF 030225.574−545707.45129 was detected in 2015 by the Dark Energy Camera as part of the Deeper, Wider, Faster program. The brightness (Δm g = −6.12) of this flare, combined with the high air mass (1.45 ≲ X ≲ 1.75) and blue filter (DES g, 398–548 nm) in which it was observed, provided ideal conditions to measure the zenithward apparent motion of the source due to differential chromatic refraction (DCR) and, from that, infer the effective temperature of the event. We model the flare’s spectral energy distribution as a blackbody to produce the constraints on flare temperature and geometric properties derived from single-band photometry. We additionally demonstrate how simplistic assumptions on the flaring spectrum, as well as on the evolution of flare geometry, can result in solutions that overestimate the effective temperature. Exploiting DCR enables studying chromatic phenomena with ground-based astrophysical surveys, and stellar flares on M dwarfs are a particularly enticing target for such studies due to their ubiquity across the sky and the heightened color contrast between their red quiescent photospheres and the blue flare emission. Our novel method will enable similar temperature constraints for a large sample of objects in upcoming photometric surveys like the Vera C. Rubin Legacy Survey of Space and Time.

Clarke, Riley W. [University of Delaware, Newark, ↗