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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Systems and methods for water desalination using thermo-responsive ionic liquids regenerated by solar energy

This disclosure provides systems, methods, and apparatus related to water desalination. In one aspect, a method includes generating a diluted draw solution using forward osmosis. Wastewater is on a first side of an osmotic membrane and a draw solution is on a second side of the osmotic membrane. The draw solution comprises a mixture of water and an ionic liquid. Water in the wastewater diffuses across the osmotic membrane to the draw solution to form the diluted draw solution. The diluted draw solution is heated using a photonic heater to a temperature above a lower critical solution temperature (LCST) of the ionic liquid to phase separate the diluted draw solution into the ionic liquid and treated water.

Kostecki, Robert↗
DOE OSTI2023

Train, Inform, Borrow, or Combine? Approaches to Process–Guided Deep Learning for Groundwater–Influenced Stream Temperature Prediction

Although groundwater discharge is a critical stream temperature control process, it is not explicitly represented in many stream temperature models, an omission that may reduce predictive accuracy, hinder management of aquatic habitat, and decrease user confidence. We assessed the performance of a previously-described process-guided deep learning model of stream temperature in the Delaware River Basin (USA). We found lower accuracy (root mean square error [RMSE] of 1.71 versus 1.35°C) and stronger seasonal bias (absolute mean monthly bias of 1.06 vs. 0.68°C) for reaches primarily influenced by deep groundwater as compared to atmospheric conditions. We then tested four approaches for improving groundwater process representation: (a) a custom loss function leveraging the unique patterns of air and water temperature coupling characteristic of different temperature drivers, (b) inclusion of additional groundwater-relevant catchment attributes, (c) incorporation of additional process model outputs, and (d) a composite model. The custom loss function and the additional attributes significantly improved the predictive accuracy in groundwater-dominated reaches (RMSE of 1.37 and 1.26°C) and reduced the seasonal bias (absolute mean monthly bias of 0.44 and 0.48°C), but neither approach could identify holdout groundwater reaches. Variable importance analysis indicates the custom loss function nudges the model to use the existing inputs more efficiently, whereas with the added features the model relies on a broader suite of inputs. This analysis is a substantial step toward more accurately representing groundwater discharge processes in stream temperature models and will improve predictive accuracy and inform habitat management.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Critical fluctuations in liquid–liquid extraction organic phases controlled by extractant and diluent molecular structure

Extractant aggregation in liquid–liquid extraction organic phases impacts extraction energetics and is related to the deleterious efficiency-limiting liquid–liquid phase transition known as third phase formation. Using small angle X-ray scattering, we find that structural heterogeneities across a wide range of compositions in binary mixtures of malonamide extractants and alkane diluents are well described by Ornstein–Zernike scattering. This suggests that structure in these simplified organic phases originates from the critical point associated with the liquid–liquid phase transition. To confirm this, we measure the temperature dependence of the organic phase structure, finding critical exponents consistent with the 3D Ising model. Molecular dynamics simulations were also consistent with this mechanism for extractant aggregation. Due to the absence of water or any other polar solutes required to form reverse-micellar-like nanostructures, these fluctuations are inherent to the binary extractant/diluent mixture. Further, we also show how the molecular structure of the extractant and diluent modulate these critical concentration fluctuations by shifting the critical temperature: critical fluctuations are suppressed by increasing extractant alkyl tail lengths or decreasing diluent alkyl chain lengths. This is consistent with how extractant and diluent molecular structure are known to impact metal and acid loading capacity in many-component LLE organic phases, suggesting phase behavior of practical systems may be effectively studied in simplified organic phases. Overall, the explicit connection between molecular structure, aggregation and phase behavior demonstrated here will enable the design of more efficient separations processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ultrathin epitaxial NbN superconducting films with high upper critical field grown at low temperature

Ultrathin (5–50 nm) epitaxial superconducting niobium nitride (NbN) films were grown on AlN-buffered c-plane Al 2 O 3 by an industrial scale physical vapor deposition technique at 400°C. Both X-ray diffraction and scanning electron microscopy analysis show high crystallinity of the (111)-oriented NbN films, with a narrow full-width-at-half-maximum of the rocking curve down to 0.030°. The lattice constant decreases with decreasing NbN layer thickness, suggesting lattice strain for films with thicknesses below 20 nm. The superconducting transition temperature, the transition width, the upper critical field, the irreversibility line, and the coherence length are closely correlated to the film thickness. This work realized high quality ultrathin epitaxial NbN films by an industry-scale PVD technology at low substrate temperature, which opens up new opportunities for quantum devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Liquid–Vapor Phase Equilibrium in Molten Aluminum Chloride (AlCl 3 ) Enabled by Machine Learning Interatomic Potentials

Molten salts are promising candidates in numerous clean energy applications, where knowledge of thermophysical properties and vapor pressure across their operating temperature ranges is critical for safe operations. Due to challenges in evaluating these properties using experimental methods, fast and scalable molecular simulations are essential to complement the experimental data. In this study, we developed machine learning interatomic potentials (MLIP) to study the AlCl 3 molten salt across varied thermodynamic conditions (T = 473–613 K and P = 2.7–23.4 bar), which allowed us to predict temperature-surface tension correlations and liquid–vapor phase diagram from direct simulations of two-phase coexistence in this molten salt. Two MLIP architectures, a Kernel-based potential and neural network interatomic potential (NNIP), were considered to benchmark their performance for AlCl 3 molten salt using experimental structure and density values. The NNIP potential employed in two-phase equilibrium simulations yields the critical temperature and critical density of AlCl 3 that are within 10 K (∼3%) and 0.03 g/cm 3 (∼7%) of the reported experimental values. An accurate correlation between temperature and viscosities is obtained as well. In doing so, we report that the inclusion of low-density configurations in their training is critical to more accurately represent the AlCl 3 system across a wide phase-space. The MLIP trained using PBE-D3 functional in the ab initio molecular dynamics (AIMD) simulations (120 atoms) also showed close agreement with experimentally determined molten salt structure comprising Al 2 Cl 6 dimers, as validated using Raman spectra and neutron structure factor. Furthermore, the PBE-D3 as well as its trained MLIP showed better liquid density and temperature correlation for AlCl 3 system when compared to several other density functionals explored in this work. Overall, the demonstrated approach to predict temperature correlations for liquid and vapor densities in this study can be employed to screen nuclear reactors-relevant compositions, helping to mitigate safety concerns.

Ab initio molecular dynamics↗
DOE OSTI2021

Gasoline fuels properties for multi-mode operation – Observations in a GDI and the CFR engine

The combustion behavior of five full boiling range RON98 gasoline blends was evaluated for multi-mode operation in a GDI and the CFR octane rating engine. The GDI engine tests were conducted with stoichiometric air-fuel ratio in spark-ignition (SI), and with air-diluted homogeneous charge compression ignition (HCCI) mode. In the CFR engine, the knocking combustion was analyzed under standard RON testing conditions at both peak knocking lambda and stoichiometric air-fuel ratios, whereas compression ignited operation was characterized by utilizing the HCCI number test protocol. Disparate knock limited SI and HCCI combustion behavior was observed for the test fuels, despite four of the fuels having the same RON and octane sensitivity. It was found that knock-limited combustion phasing in the GDI engine did not align well with the RON. However, a detailed comparison of knock-limited SI operation in the GDI and CFR engine revealed that a more appropriate effective RON based on a common knock intensity metric (MAPO) and stoichiometric air-fuel ratio resulted in comparable knock characterization between the two engine platforms. Furthermore, the critical intake air temperature and the critical compression ratio were proposed to characterize knock-limited SI operation, while the minimum intake air heating and compression ratio were used to define a fuel's autoignition propensity for compression ignition operation in the GDI and CFR engine, respectively. Finally, each fuel's characteristic compression ratio needed to obtain knock-limited SI (KLSI) and HCCI operation was used to calculate an effective multi-mode octane number (MM-ON) based on the primary reference fuel blends.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Impact to Cooling Airflow from Truck Platooning

We investigate tradeoffs between the airflow strategies related to engine cooling and the aerodynamic-enabled fuel savings created by platooning. By analyzing air temperatures, engine temperatures and cooling air flow at different platoon distances, we show the thermal impact to the engine from truck platooning. Previously, we collected wind and thermal data for numerous heavy-duty truck platoon configurations (gaps ranging from 4 to 87 meters) and reported the significant fuel savings enabled by these configurations. The fuel consumption for all trucks in the platoon were measured using the SAE J1321 gravimetric procedure as well as calibrated J1939 instantaneous fuel rate while travelling at 65 mph and loaded to a gross weight of 65,000 lb. Using thermocouples mounted 1 m ahead of each truck, anemometers at the grill and a grid of under-hood thermocouples as well as J1939 reported engine temperatures, we analyze the impact to critical operating temperatures from different platoon configurations. Results show significant changes in the engine and under-hood air temperatures that correlate with vehicle gap distance and platoon position.

adaptive cruise control (ACC)↗
DOE OSTI2020

Impact to Cooling Airflow from Truck Platooning: Preprint

We investigate tradeoffs between the airflow strategies related to engine cooling and the aerodynamic-enabled fuel savings created by platooning. By analyzing air temperatures, engine temperatures and cooling air flow at different platoon distances, we show the thermal impact to the engine from truck platooning. Previously, we collected wind and thermal data for numerous heavy-duty truck platoon configurations (gaps ranging from 4 to 87 meters) and reported the significant fuel savings enabled by these configurations. The fuel consumption for all trucks in the platoon were measured using the SAE J1321 gravimetric procedure as well as calibrated J1939 instantaneous fuel rate while travelling at 65 mph and loaded to a gross weight of 65,000 lb. Using thermocouples mounted 1 m ahead of each truck, anemometers at the grill and a grid of under-hood thermocouples as well as J1939 reported engine temperatures, we analyze the impact to critical operating temperatures from different platoon configurations. Results show significant changes in the engine and under-hood air temperatures that correlate with vehicle gap distance and platoon position.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Systematic study on the phase transition of confined fluid mixture up to the critical region

Systematic experimental study on the phase transition of confined fluids up to the critical region has been performed, in which many new insights have been obtained. For confined pure fluids, compared to the bulk phase, the critical point shifts to lower pressure and temperature, but the relative shift of critical pressure is much larger than that of critical temperature. The behavior of the shift, i.e., the shift as a function of pore size, is dependent on the pore type. For confined fluid mixtures, compared to the bulk phase, the critical point also shifts to lower pressure and temperature, and the relative shift of critical pressure is also much larger than that of critical temperature. Confined fluid mixture behaves similarly to confined pure fluid, i.e., it exhibits hysteresis at lower temperature range and does not exhibit phase coexistence or phase envelope. An equation of state for confined pure fluids, based on the Generalized van der Waals partition function, has also been developed and demonstrated to accurately predict the capillary condensation of simple molecules in MCM-41. The parameters of the equation of state are derived from experimental critical point.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Temperature dependence and limiting mechanisms of the upper critical field of FeSe thin films

We use magnetoresistance measurements at high magnetic field (μ 0⁢ H ≤ 65 T) and low temperature (T ≥ 500 mK) to gain fresh insights into the behavior of the upper critical field H c⁢2 in superconducting ultrathin FeSe films of varying degrees of disorder, grown by molecular beam epitaxy on SrTiO 3 . Measurements of H c⁢2 across samples with a widely varying superconducting critical temperature (1.2 K ≤ T c ≤ 21 K) generically show similar qualitative temperature dependence. Here, we analyze the temperature dependence of H c⁢2 in the context of Werthamer-Helfand-Hohenberg (WHH) theory. The analysis yields parameters that indicate a strong Pauli paramagnetic pair-breaking mechanism which is also reflected by pseudoisotropic superconductivity in the limit of zero temperature. In the lower T c samples, we observe a spin-orbit scattering-driven enhancement of H c⁢2 above the strongly-coupled Pauli paramagnetic limit. We also observe clear deviations from WHH theory at low temperature, regardless of T c . We attribute this to the multiband superconductivity of FeSe and possibly to the emergence of a low-temperature, high-field superconducting phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Low-temperature oxidation pathways are critical to thermal incineration of PFAS-laden materials

With growing desire to destroy per- and poly-fluoroalkyl substances (PFAS) now known to be detrimental to human health, a sound understanding of fluorocarbon combustion chemistry is important to efficient thermal destruction within incinerators. While most fluorocarbon combustion models and the sets of reactions contained within them were originally developed for the high temperatures encountered in flame suppression applications, they have often been used to assess PFAS destruction in incinerators, which emphasize a lower range of temperatures. We present results that demonstrate that low-temperature fluorocarbon oxidation pathways—not yet known to play a role in fluorocarbon combustion—impact key incinerator performance metrics, including: PFAS surrogate mole fractions, products of incomplete destruction, and waste destruction efficiencies. The results further point to the utility of NO as a potential additive. The present results show the influence of these pathways for CF 3 O 2 , for which some data are available, but analogous pathways would also occur for other fluoroalkylperoxy radicals, for which little is known. Furthermore, the results demonstrate the need for future work to identify and characterize low-temperature pathways more generally, consider such pathways in kinetic model development, and experimentally probe intermediate temperature conditions to better understand, design, and control thermal destruction technologies for improved PFAS management.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Spin susceptibility, upper critical field, and disorder effect in $j = \frac{3}{2}$ superconductors with singlet–quintet mixing

Recently, a new pairing state with the mixing between the s-wave singlet channel and the isotropic d-wave quintet channel induced by centrosymmetric spin–orbit coupling has been theoretically proposed in the superconducting materials with $j = \frac{3}{2}$ electrons [J. Yu and C.-X. Liu, Phys. Rev. B 98, 104514 (2018)]. In this article, we derive the expressions of the zero-temperature spin susceptibility, the upper critical field close to the zero-field critical temperature T c , and the critical temperature with weak random non-magnetic disorders for the singlet–quintet mixed state based on the Luttinger model. Our study reveals the following features of the singlet–quintet mixing. (1) The zero-temperature spin susceptibility remains zero for the singlet–quintet mixed state if only the centrosymmetric spin–orbit coupling is taken into account and deviates from zero when the non-centrosymmetric spin–orbit coupling is introduced. (2) The singlet–quintet mixing can help enhance the upper critical field roughly because it can increase T c . (3) Although the quintet channel is generally suppressed by the non-magnetic disorder scattering, we find the strong mixing between singlet and quintet channels can help to stabilize the quintet channel. As a result, we still find a sizable quintet component mixed into the singlet channel in the presence of weak random non-magnetic disorders. Our work provides the guidance for future experiments on spin susceptibility and upper critical field of the singlet–quintet mixed superconducting states and illustrates the stability of the singlet–quintet mixing against the weak random non-magnetic disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Comparison of temperature and doping dependence of elastoresistivity near a putative nematic quantum critical point

Abstract Strong electronic nematic fluctuations have been discovered near optimal doping for several families of Fe-based superconductors, motivating the search for a possible link between these fluctuations, nematic quantum criticality, and high temperature superconductivity. Here we probe a key prediction of quantum criticality, namely power-law dependence of the associated nematic susceptibility as a function of composition and temperature approaching the compositionally tuned putative quantum critical point. To probe the ‘bare’ quantum critical point requires suppression of the superconducting state, which we achieve by using large magnetic fields, up to 45 T, while performing elastoresistivity measurements to follow the nematic susceptibility. We performed these measurements for the prototypical electron-doped pnictide, Ba(Fe 1− x Co x ) 2 As 2 , over a dense comb of dopings. We find that close to the putative quantum critical point, the elastoresistivity appears to obey power-law behavior as a function of composition over almost a decade of variation in composition. Paradoxically, however, we also find that the temperature dependence for compositions close to the critical value cannot be described by a single power law.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Superconducting films of MgB 2 via ion beam mixing of Mg/B multilayers

The growth of smooth superconducting MgB 2 films in a non-epitaxial regime is challenging. Here, we study the formation of superconducting MgB 2 films by solid-phase reactive inter-diffusion of sputter-deposited Mg/B multilayers, employing ion beam mixing to disperse the multilayers prior to thermal annealing. The multilayers are intermixed by room-temperature bombardment with 500 keV Xe ions to doses up to 4 × 10 16 cm –2 , followed by thermal annealing to form MgB 2 . Results show that such an intermixing step leads to a dramatic reduction in surface roughness of superconducting films. However, lattice defects produced by ion bombardment reduce the critical superconducting transition temperature, an effect which scales monotonically with ion dose. The critical temperature can be recovered by an additional defect annealing step at $700\ ^{\circ}{\rm C}$.

36 MATERIALS SCIENCE↗
DOE OSTI2024

3D Temperature-Controlled Interchangeable Pattern for Size-Selective Nanoparticle Capture

Patterned surfaces with distinct regularity and structured arrangements have attracted great interest due to their extensive promising applications. Although colloidal patterning has conventionally been used to create such surfaces, herein, we introduce a novel 3D patterned poly(N-isopropylacrylamide) (PNIPAM) surface, synthesized by using a combination of colloidal templating and surface-initiated photoinduced electron transfer-reversible addition–fragmentation chain transfer (SI-PET-RAFT) polymerization. In order to investigate the temperature-driven 3D morphological variations at a lower critical solution temperature (LCST) of ~32 °C, multifaceted characterization techniques were employed. Atomic force microscopy confirmed the morphological transformations at 20 and 40 °C, while water contact angle measurements, upon heating, revealed distinct trends, offering insights into the correlation between surface wettability and topography adaptations. Moreover, quartz crystal microbalance with dissipation monitoring and electrochemical measurements were employed to detect the topographical adjustments of the unique hollow capsule structure within the LCST. Tests using different sizes of PSNPs shed light on the size-selective capture–release potential of the patterned PNIPAM, accentuating its biomimetic open–close behavior. Notably, our approach negates the necessity for expensive proteins, harnessing temperature adjustments to facilitate the noninvasive and efficient reversible capture and release of nanostructures. Finally, this advancement hopes to pave the way for future innovative cellular analysis platforms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High temperature selective emitters via critical coupling of weak absorbers

Tailoring the emission spectra of a solar thermophotovoltaic emitter away from that of a blackbody, thereby minimizing transmission and thermalization loss in the energy receiver, is a viable approach to circumventing the Shockley-Queisser limit to single junction solar energy conversion. Embodiments allow for radically tuned selective thermal emission that leverages the interplay between two resonant phenomena in a simple planar structure—absorption in weakly-absorbing thin films and reflection in multi-layer dielectric stacks. A virtual screening approach is employed based on Pareto optimality to identify a small number of promising structures for a selective thermal emitter from a search space of millions, several of which approach the ideal values of a step-function selective thermal emitter.

Martinson, Alex B.↗
DOE OSTI2025

Near-room-temperature ferromagnetic ordering in the pressure-induced collapsed-tetragonal phase in SrC⁢o 2 ⁢P 2

We present high-pressure electrical transport, magnetization, and single-crystal x-ray diffraction data on SrC⁢o 2 ⁢P 2 single crystals, revealing a transition from the uncollapsed tetragonal (ucT) to the collapsed tetragonal (cT) phase >∼10 GPa. This structural transition is accompanied by ferromagnetic (FM) ordering with a Curie temperature up to 260 K. First-principles-based density functional theory calculations show that there is a first-order transition between ucT and cT phases, with an onset ∼10 GPa as well as the appearance of FM ordering in the cT phase. Above ∼30 GPa, the experimental signatures of the magnetic ordering vanish in a first-order-like manner, consistent with the theoretical calculation results, indicating that SrC⁢o 2 ⁢P 2 is another example of the avoidance of quantum criticality in FM intermetallic compounds with almost room-temperature critical temperature. SrC⁢o 2 ⁢P 2 provides clear evidence that the structural, electronic, and magnetic properties associated with the cT transition are strongly entangled and are not only qualitatively captured by our first-principles-based calculations but are quantitatively reproduced as well.

density functional theory↗