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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Anion-dependent phase behavior of methylimidazolium-based ionic liquids mixed with water: Correlation between local molecular structure and mesoscale behaviors

The mesoscopic phase behavior of decylmethylimidazolium (C 10 mim) ionic liquids (ILs) bearing three monovalent anions—thiocyanate (SCN − ), nitrate (NO 3 − ), and chloride (Cl − )—mixed with water at relatively high IL contents (50–95 wt%) was investigated. Small-angle and wide-angle X-ray scattering (SAXS/WAXS) were employed to follow the evolution of both local and mesoscale structures across this composition range. In the absence of water, C 10 mimSCN and C 10 mimCl behaved as disordered liquids, whereas C 10 mimNO 3 spontaneously formed a hexagonally ordered cylindrical mesophase and displayed a sticky-solid macroscopic appearance. Upon addition of water, C 10 mimSCN remained a viscous liquid and only weakly ordered lamellar domains were observed. This limited ordering is attributed to the lack of hydrogen bonding and weak interaction energy between SCN − anions and C 10 mim + cations. In contrast, the trigonal-planar NO 3 − and point-like Cl − anions promoted the formation of well-defined hexagonal mesophases up to 35–45 wt% water. The formation of hydrogen bonding of the two anions with imidazolium ring protons likely enabled the creation of compact ion clusters that effectively exclude water molecules from the immediate vicinity of the IL aggregates. These findings demonstrate that the interaction energy between ion pairs dictate IL-water interactions and therefore control the transition from disordered liquids to ordered mesophases in IL/water mixtures with high IL contents. In conclusion, the combined SAXS/WAXS analysis reveals a correlation between local intermolecular structure and the emergence of mesoscopic order, providing a systematic framework for tailoring mesoscale structures in alkylimidazolium-based IL/water systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Phase Behavior of Diblock Copolymer–Homopolymer Ternary Blends with a Compositionally Asymmetric Diblock Copolymer

The phase behavior of ternary polymer blends comprising poly(cyclohexylethylene) (C) and polyethylene (E) homopolymers and a compositionally asymmetric CE diblock copolymer with f C = 0.67 was investigated, where f C is the volume fraction of C. Morphology was established in the phase prism (volume fractions of C, E, and CE vs. temperature) by optical transmission, small-angle X-ray scattering (SAXS), and small-angle neutron scattering (SANS) measurements. The locations of lamellar (LAM), hexagonally packed cylinders (HEX), and gyroid (GYR) ordered phases are shifted significantly towards lower fractions of C homopolymer compared to previous results obtained from ternary polymer blends with a symmetric diblock copolymer (f C = 0.5). Conversely, the Scott line of critical points, which delineates the boundary between single-phase disorder and macroscopic phase separation, remains virtually unchanged, coincident with the fraction of C homopolymer associated with the binary homopolymer blend critical composition. A central finding of this study is that the line of nearly congruent order-disorder transitions, where the LAM phase melts virtually directly into the disordered state, is decoupled in composition from that of the Scott line of critical points. A wide range of phase space between the compositions associated with the congruent transition and Scott line was identified as containing a microemulsion morphology. This study demonstrates that diblock copolymer compositional asymmetry significantly impacts the ordered phase regime but has a marginal effect on the region displaying macroscopic phase separation. It also provides useful guidance for tuning interfacial curvature, a crucial factor in the formation of bicontinuous microemulsions (BµEs).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Origins of Acid-Gas Stability Behavior in Zeolitic Imidazolate Frameworks: The Unique High Stability of ZIF-71

Zeolitic imidazolate frameworks (ZIFs) are promising materials for industrial process separations, but recent literature reports have highlighted their vulnerability to acid gases (e.g., SO 2 , CO 2 , NO 2 , H 2 S), often present in practical applications. While previous work has documented the widely varying stability behavior of many ZIFs under varying (humid and dry) acid gas environments, efforts to explain or correlate these experimental observations via empirical descriptors have not succeeded. A key observation is that ZIF-71 (RHO topology) is an extraordinarily stable ZIF material, retaining both structure and porosity under prolonged humid SO 2 exposure whereas many other well-known ZIFs with different linkers and topologies (such as ZIF-8) were shown to degrade. Through a combination of hybrid quantum mechanics/molecular mechanics (QM/MM) based methods and statistical mechanical models, we successfully explain this important experimental observation via atomistic investigations of the reaction mechanism. Our holistic approach reveals an ~9 times lower average defect formation rate in ZIF-71 RHO compared to ZIF-8 SOD, leading to the conclusion that the observed experimental stability of this material rises from kinetic effects. Moreover, our analysis reveals that differing stability of the two materials is determined by the distributions of acid gas molecules, which is difficult to capture using empirical descriptors. Furthermore, our results suggest wider applicability of the present approach, toward identifying tuned functional groups and topologies that move the acid gas distributions away from more reactive sites and thus allow enhanced kinetic stability.

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

Theoretical and experimental studies of compression and shear deformation behavior of Osmium to 280 GPa

Abstract The compression behavior of osmium metal was investigated up to 280 GPa (volume compression V/V o = 0.725) under nonhydrostatic conditions at ambient temperature using angle dispersive axial x-ray diffraction (A-XRD) with a diamond anvil cell (DAC). In addition, shear strength of osmium was measured to 170 GPa using radial x-ray diffraction (R-XRD) technique in DAC. Both diffraction techniques in DAC employed platinum as an internal pressure standard. Density functional theory (DFT) calculations were also performed, and the computed lattice parameters and volumes under compression are in good agreement with the experiments. DFT predicts a monotonous increase in axial ratio ( c/a ) with pressure and the structural anomalies of less than 1% in ( c/a ) ratio reported below 150 GPa were not reproduced in theoretical calculations and hydrostatic measurements. The measured value of shear strength of osmium ( τ ) approaches a limiting value of 6 GPa above a pressure of 50 GPa in contrast to theoretical predictions of 24 GPa and is likely due to imperfections in polycrystalline samples. DFT calculations also enable the studies of shear and tensile deformations. The theoretical ideal shear stress is found along the (001)[1–10] shear direction with the maximal shear stress ∼24 GPa at critical strain ∼0.13.

Lin, Chia-Min↗
NASA NTRS1982

Creep-rupture behavior of 6 candidate stirling engine iron-base superalloys in high pressure hydrogen. Volume 1: Air creep-rupture behavior

Four wrought alloys (A-286, IN 800H, N-155, and 19-9DL) and two cast alloys (CRM-6D and XF-818) were tested to determine their creep-rupture behavior. The wrought alloys were used in the form of sheets of 0.89 mm (0.035 in.) average thickness. The cast alloy specimens were investment cast and machined to 6.35 mm (0.250 in.) gage diameter. All specimens were tested to rupture in air at different times up to 3000 h over the temperature range of 650 C to 925 C (1200 F to 1700 F). Rupture life, minimum creep rate, and time to 1% creep strain were statistically analyzed as a function of stress at different temperatures. Temperature-compensated analysis was also performed to obtain the activation energies for rupture life, time to 1% creep strain, and the minimum creep rate. Microstructural and fracture analyses were also performed. Based on statistical analyses, estimates were made for stress levels at different temperatures to obtain 3500 h rupture life and time to 1% creep strain. Test results are to be compared with similar data being obtained for these alloys under 15 MPa (2175 psi) hydrogen.

Bhattacharyya, S.↗
NASA NTRS1991

Acquisition and production of skilled behavior in dynamic decision-making tasks: Modeling strategic behavior in human-automation interaction: Why and aid can (and should) go unused

Advances in computer and control technology offer the opportunity for task-offload aiding in human-machine systems. A task-offload aid (e.g., an autopilot, an intelligent assistant) can be selectively engaged by the human operator to dynamically delegate tasks to an automated system. Successful design and performance prediction in such systems requires knowledge of the factors influencing the strategy the operator develops and uses for managing interaction with the task-offload aid. A model is presented that shows how such strategies can be predicted as a function of three task context properties (frequency and duration of secondary tasks and costs of delaying secondary tasks) and three aid design properties (aid engagement and disengagement times, aid performance relative to human performance). Sensitivity analysis indicates how each of these contextual and design factors affect the optimal aid aid usage strategy and attainable system performance. The model is applied to understanding human-automation interaction in laboratory experiments on human supervisory control behavior. The laboratory task allowed subjects freedom to determine strategies for using an autopilot in a dynamic, multi-task environment. Modeling results suggested that many subjects may indeed have been acting appropriately by not using the autopilot in the way its designers intended. Although autopilot function was technically sound, this aid was not designed with due regard to the overall task context in which it was placed. These results demonstrate the need for additional research on how people may strategically manage their own resources, as well as those provided by automation, in an effort to keep workload and performance at acceptable levels.

Kirlik, Alex↗
DOE OSTI2025

Topography-Induced TKE Budget Behavior Over an Amazon Forest

Data from three different heights (35, 50 and 81 m) of one of the ATTO Project towers in the Amazon forest were used to calculate the TKE (turbulence kinetic energy) budget and some other statistics within the RSL (roughness sublayer). The statistical analyses were carried out for unstable and stable cases. The vertical transport and the vertical advection terms do not explain the imbalances found in the TKE budget, highlighting the impor- tance of horizontal terms in complex terrain. Indeed, patterns independent of the time of day were found for vertical transport, horizontal and vertical velocity skewness, the mean vertical component velocity, and momentum and vertical TKE flux. Here, the highest values of mean vertical velocity were observed from the direction where there is a valley near the tower, which may indicate a topographical effect. Monin-Obukhov Similarity Theory (MOST) predictions for the mean velocity gradient, strictly applicable only in the inertial sublayer (ISL), gave reasonable predictions at 35 and 50 m, but dimensionless dissipation rates displayed large scatter. At 81 m, there were clear deviations from MOST for the two functions, disclosing the effect of topography. In addition, a neutral LES (large-eddy simu- lation) study showed good agreement with tower data for the same general wind direction.

ATTO project↗