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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Study of the interaction between $Ξ$ baryons and light mesons via femtoscopy at the LHC

Meson-baryon systems with strangeness content provide a unique laboratory for investigating the strong interaction and testing theoretical models of hadron structure and dynamics. In this work, the measured correlation functions for oppositely charged $Ξ$-K and $Ξ$ − 𝜋 pairs obtained in high-multiplicity pp collisions at $\sqrt{𝑠}$ = 13 TeV at the LHC are presented. For the first time, high-precision data on the $Ξ$-K interaction are delivered at small relative momenta. The scattering lengths, extracted via the Lednický–Lyuboshits expression of the pair wavefunction, indicate a repulsive and a shallow attractive strong interaction for the $Ξ$-K and $Ξ$ − 𝜋 systems, respectively. The $Ξ$(1620) and $Ξ$(1690) states are observed in the $Ξ$ − 𝜋 correlation function and their properties, mass and width, are determined. These measurements are in agreement with other available results. Such high-precision data can help refine the understanding of these resonant states, provide stronger constraints for chirally motivated potentials, and address the key challenge of describing the coupled-channel dynamics that may give rise to molecular configurations .

Femtoscopy↗
DOE OSTI2023

Poly(diallylmethylammonium) proton conducting membranes with high ionic conductivity at intermediate temperatures

High temperature proton exchange membrane fuel cells are being lately investigated because of their high energy efficiency, their superior heat/water management, CO tolerance, and electrode reaction kinetics. To further advance this technology, the polymer membrane portfolio and performance should be improved for intermediate or high temperature operation (>100 °C). In this work we present new poly(diallylmethylammonium) proton conducting membranes with high ionic conductivity at 120 °C. First, new protic ionic liquids, hereafter called DAMAH + X - , were synthesized leading to diallylmethylammonium monomers with different counter-anions. By radical cyclopolymerization through thermal and photoinitiation mechanisms, self-standing protic polymeric membranes of poly(diallylmethylammonium X - ) were obtained. Membranes showed good thermal stability (>250 °C) and mechanical properties without the need of additives such as (protic) ionic liquids, solvents or inorganic charges. Great attention was paid to understand the effect of the different counter-anions on the membrane properties. As a general trend, fluorinated anions coming from strong acids confer high ionic conductivity and allow to reduce the hygroscopic properties on the protic polymeric membranes. Proton structural and dynamical stability at different temperatures and humidification conditions were investigated by Neutron Scattering (QENS and NR). The optimized poly(diallylmethylammonium X - ) shows similar ionic conductivity values than Nafion 212 under varying relative humidity conditions at 80 °C. Furthermore, it shows a high ionic conductivity value of 1.9 × 10 -3 Scm -1 at 120 °C under dry conditions.

08 HYDROGEN↗
DOE OSTI2024

High resolution numerical simulations of methane pool fires using adaptive mesh refinement

The ability to accurately predict the structure and dynamics of pool fires using computational simulations is of great interest in a wide variety of applications, including accidental and wildland fires. However, the presence of physical processes spanning a broad range of spatial and temporal scales poses a significant challenge for simulations of such fires, particularly at conditions near the transition between laminar and turbulent flow. Here, in this study, we examine the transition to turbulence in methane pool fires using high-resolution simulations with multi-step finite rate chemistry, where adaptive mesh refinement (AMR) is used to directly resolve small-scale flow phenomena. We perform three simulations of methane pool fires, each with increasing diameter, corresponding to increasing inlet Reynolds and Richardson numbers. As the diameter increases, the flow transitions from organized vortex roll-up via the puffing instability to much more chaotic mixing associated with finger formation along the shear layer and core collapse near the inlet. These effects combine to create additional mixing close to the inlet, thereby enhancing fuel consumption and causing more rapid acceleration of the fluid above the pool. We also make comparisons between the transition to turbulence and core collapse in the present pool fires and in inert helium plumes, which are often used as surrogates for the study of buoyant reacting flows.

42 ENGINEERING↗
DOE OSTI2021

PGC1α regulates mitochondrial oxidative phosphorylation involved in cisplatin resistance in ovarian cancer cells via nucleo-mitochondrial transcriptional feedback

Mitochondria play an important role in effective cell energy production and cell survival under stress conditions, such as treatment with chemotherapeutic drugs. Mitochondrial biogenesis is increased in ovarian cancer tissues, which is accompanied by alteration of mitochondrial energy metabolism, structure, and dynamics. These factors are involved in tumorigenesis and apoptosis resistance, highlighting the role of mitochondria in resisting cisplatin toxicity. Cisplatin-resistant ovarian cancer cells are dependent on mitochondrial OXPHOS for energy supply, and intracellular PGC1α-mediated mitochondrial biogenesis levels are increased in this cell line, indicating the important role of mitochondrial oxidative phosphorylation in cisplatin resistance. As PGC1α is a key molecule for integrating and coordinating nuclear DNA and mitochondrial DNA transcriptional machinery, an investigation into the regulatory mechanism PGC1α in mitochondrial energy metabolism via transcription may provide new clues for solving chemotherapy resistance. In the present study, it was demonstrated that inhibiting the expression of PGC1α decreased nuclear and mitochondrial DNA transcription factor expression, leading to increased lactic acid production and decreased cellular oxygen consumption and mitochondrial oxidative phosphorylation. Furthermore, mitochondrial stress-induced ROS production, as a feedback signal from mitochondria to the cell nucleus, increased PGC1α expression in SKOV3/DDP cells, which was involved in mitochondrial oxidative phosphorylation regulation. Collectively, the present study provides evidence that PGC1α-mediated nuclear and mitochondrial transcription feedback regulates energy metabolism and is involved in ovarian cancer cells escaping apoptosis during cisplatin treatment.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Electronic Structure and Excited-State Dynamics of Rylene–Tetrapyrrole Panchromatic Absorbers

Panchromatic absorbers have potential applications in molecular-based energy-conversion schemes. A prior porphyrin–perylene dyad (P-PMI, where “MI” denotes monoimide) coupled via an ethyne linker exhibits panchromatic absorption (350–700 nm) and a tetrapyrrole-like lowest singlet excited state with a relatively long singlet excited-state lifetime (τ S ) and increased fluorescence quantum yield (Φ f ) versus the parent porphyrin. To explore the extension of panchromaticity to longer wavelengths, three arrays have been synthesized: a chlorin–terrylene dyad (C-TMI), a bacteriochlorin–terrylene dyad (B-TMI), and a perylene–porphyrin–terrylene triad (PMI-P-TMI), where the terrylene, a π-extended homologue of perylene, is attached via an ethyne linker. Characterization of the spectra (absorption and fluorescence), excited-state properties (lifetime, yields, and rate constants of decay pathways), and molecular-orbital characteristics reveals unexpected subtleties. The wavelength of the red-region absorption band increases in the order C-TMI (705 nm) < PMI-P-TMI (749 nm) < B-TMI (774 nm), yet each array exhibits diminished Φ f and shortened τ S values. The PMI-P-TMI triad in toluene exhibits Φ f = 0.038 and τ S = 139 ps versus the all-perylene triad (PMI-P-PMI) for which Φ f = 0.26 and τ S = 2000 ps. The results highlight design constraints for auxiliary pigments with tetrapyrroles to achieve panchromatic absorption with retention of viable excited-state properties.

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

Quantum Sensing of Electron Transfer Pathways in Natural Photosynthesis Using Time-Resolved High-Field Electron Paramagnetic Resonance/Electron–Nuclear Double Resonance Spectroscopy

Photosynthetic integral membrane reaction center (RC) proteins capture and convert sunlight into chemical energy via efficient charge separation achieved through a series of rapid, photoinitiated electron transfer steps. These fast electron transfers create an entangled spin qubit (radical) pair that contains detailed information about the weak magnetic interactions, structure, and dynamics of localized protein environments involved in charge separation events. In this work, we investigate how these entangled electron spin qubits interact with nuclear spins of the protein environment using the high spectral resolution of 130 GHz electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR). Spectroscopic interrogation enabled the observation and probing of protons located in the electron transfer pathway between the membrane-spanning electron pair P + Q A - (where P + is the primary donor, a special pair of bacteriochlorophylls, and Q A is the primary quinone acceptor) in the bacterial RC. Spectroscopic analysis reveals hydrogen-bonding interactions involved in regulating the route that light-induced electrons travel through the RC protein during charge separation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Medium-Range Structural Order as the Driver of Activated Dynamics and Complexity Reduction in Glass-Forming Liquids

Here, we analyze in depth the Elastically Collective Nonlinear Langevin Equation theory of activated dynamics in metastable liquids to establish that the predicted inter-relationships between the alpha relaxation time, local cage and collective elastic barriers, dynamic localization length, and shear modulus are causally related within the theory to the medium range order (MRO) static correlation length. The latter grows exponentially with density for metastable hard sphere fluids and as a nonuniversal inverse power law with temperature for supercooled liquids under isobaric conditions. The physical origin of predicted connections between the alpha time and other metrics of cage order and the thermodynamic inverse dimensionless compressibility is fully established. It is discovered that although kinetic constraints from the real space first coordination shell are important for the alpha time, they are of secondary importance compared to the consequences of the more universal MRO correlations in both the modestly and deeply metastable regimes. This understanding sheds new light on the theoretical basis for, and prior successes of, the predictive mapping of chemically complex thermal liquids to effective hard sphere fluids based on matching their dimensionless compressibilities, a scheme we call “complexity reduction”. In essence, the latter is equivalent to the physical requirement that the thermal liquid MRO correlation equals that of its effective hard sphere analog. The mapping alone is shown to provide a remarkable level of quantitative predictive power for the glass transition temperature T g of 21 molecular and polymer liquids. Predictions for the chemically specific absolute magnitude and growth with cooling of the MRO correlation length are obtained and lie in the window of 2–6 nm at T g . Dynamic heterogeneity, elastic facilitation, and beyond pair structure issues are briefly discussed. Future opportunities to theoretically analyze the equilibrated deep glass regime are outlined.

cancer↗
DOE OSTI2025

Accurate Force Field for Carbon Dioxide–Silica Interactions Based on Density Functional Theory

Fluid–silica interfaces are ubiquitous in chemistry, occurring in both natural geochemical environments and practical applications ranging from separations to catalysis. Simulations of these interfaces have been, and continue to be, a significant avenue for understanding their behavior. A constraining factor, however, is the availability of accurate force fields. Most simulations use traditional “mixing rules” to determine nonbonded dispersion interactions, an approach that has not been critically examined. Here, in this study, we present Lennard-Jones parameters for the interaction of carbon dioxide with silica interfaces that are optimized to reproduce density functional theory (DFT)-based binding energies. The modeling is based on the recently developed silica-DDEC force field, whose atomic charges are consistent with DFT calculations. Standard mixing rules are found to predict weaker CO 2 binding to silica than that obtained from DFT, an effect corrected by the optimized parameters given here. This behavior extends to other silica force fields (Clayff and Gulmen-Thompson), and the present Lennard-Jones parameters improve their performance as well. The effects of improved Lennard-Jones parameters on the structural and dynamical properties of condensed CO 2 in silica slit pores are also examined.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Quantifying the Impact of Electric Fields on the Local Structure and Migration of Potassium Ions at the Orthoclase (001) Surface

Developing an understanding of the response of mineral/water interfaces to applied electric fields is central to detecting and interpreting signatures of interfacial processes in the subsurface. Here we focus density functional theory calculations on understanding K + cation binding and diffusion across the (001) surface of orthoclase feldspar under various applied electric fields with and without surface hydration. The calculations reveal how water ligands labilize surface K + cations for diffusion while also increasing their sensitivity to electric field effects on the binding energy at different surface sites. The calculations also show how the direction and strength of the electric field systematically affect surface cation mobility, sorption, and hydration behavior. Specifically, electric fields directed toward the surface increase the potassium binding energies, facilitate K + diffusion across multiple binding sites, and increase the propensity of surface K + ions to lose their hydration shells. Furthermore, the findings help fill a major knowledge gap into the impact of electric fields on mineral/water interface structure and dynamics more generally, featuring in this case a commonly found type of feldspar involved in a multitude of atmospheric and geochemical processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Challenge of Characterizing High-Concentration Electrolytes at the Molecular Level: A Perspective

High-concentration electrolytes (HCEs) are promising materials composed of highly concentrated salt solutions in organic solvents. HCEs have many desirable properties and are particularly important in the field of batteries. However, the number of ways in which these materials can be tuned is very large, which is crucial for tailored electrolyte design. Moreover, the molecular characterization of HCEs is challenging both experimentally and computationally, but it is necessary for their rational design. Therefore, currently the structure–property–performance relationship of these electrolytes has not been directly derived from their characterization. Here, in this Perspective, we present a brief overview of the HCEs and discuss the state-of-the-art characterization methods used to study them at the molecular level. We also address the challenges associated with these methods, including both experimental techniques and computational tools currently available. Emphasis is placed on methods aimed at understanding the physical phenomena that govern the molecular structure and dynamics occurring on the subnanosecond and nanometer time and length scales. Finally, we discuss new strategies for obtaining a comprehensive characterization of HCEs at the molecular level.

electrolytes↗
DOE OSTI2021

Deuteration and Polymers: Rich History with Great Potential

Deuterium, a stable hydrogen isotope, has been playing important roles in many scientific areas, including polymer science. The developments of deuteration science and polymer science have been interwoven for the past 60 years. The unique characteristics of the scattering lengths for hydrogen isotopes (protium and deuterium) result in the dramatic differences of scattering length densities for protiated and deuterated compounds omnipresent in polymers, rendering neutron scattering a powerful tool for the investigation of polymeric structures and dynamics that are inaccessible to other tools. While the role of deuteration in neutron scattering of polymeric materials can hardly be overstated, it has also enabled the addressing of many questions using other approaches, such as NMR and vibrational spectra. In this Perspective, we provide a brief account of deuterium in the synthesis, properties, and application of various polymers. We also offer an outlook of the potentials in this ever-evolving and exciting area.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Deuteration Effects on the Physical and Optoelectronic Properties of Donor–Acceptor Conjugated Polymers

The significant differences in scattering cross sections between deuterium and protium are unique to neutron scattering techniques and have been a long-standing area of interest within the neutron scattering community. Researchers have explored selective deuteration to manipulate scattering contrast in soft matter systems, leading to the widespread use of deuterium labeling in materials development. As deuteration changes the atomic mass, it alters physical properties such as molecular volume, polarizability, and polarity, which in turn may affect noncovalent interactions and crystal ordering. Despite previous studies, there remains a limited understanding of how deuteration impacts donor–acceptor (DA) conjugated polymers. To address this, we synthesized deuterated DPP polymers and systematically investigated the effects of side-chain deuteration on their thermal stability, crystal packing, morphology, and optoelectronic properties. We found that deuteration increased the melting and crystallization temperatures of DPP polymers, although it did not significantly alter their morphology, molecular packing, or charge mobility. These properties were assessed by using atomic force microscopy (AFM), X-ray scattering, and thin-film transistor device measurements, respectively, for DPP polymers. Our work shows that deuterium labeling could be a powerful method for controlling scattering length density, enabling neutrons to study the structure and dynamics of conjugated polymers without impacting their electronic performance.

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

Spontaneous Strain Buffer Enables Superior Cycling Stability in Single-Crystal Nickel-Rich NCM Cathode

The capacity degredation in layered Ni-rich LiNixCoyMnzO2 (x >= 0.8) cathode largely originated from drastic surface reactions and intergranular cracks in polycrystalline particles. Herein, we report a highly stable single- crystal LiNi0.83Co0.12Mn0.05O2 cathode material, which can deliver a high specific capacity (similar to 209 mAh g(-1) at 0.1 C, 2.8-4.3 V) and meanwhile display excellent cycling stability (>96% retention for 100 cycles and >93% for 200 cycles). By a combination of in situ X-ray diffraction and in situ pair distribution function analysis, an intermediate monoclinic distortion and irregular H3 stack are revealed in the single crystals upon charging-discharging processes. These structural changes might be driven by unique Li-intercalation kinetics in single crystals, which enables an additional strain buffer to reduce the cracks and thereby ensure the high cycling stability.

in situ synchrotron characterization↗
DOE OSTI2023

Evidence for Enhanced Tracer Diffusion in Densely Packed Interfacial Assemblies of Hairy Nanoparticles

Nearly monodisperse nanoparticle (NP) spheres attached to a nonvolatile ionic liquid surface were tracked by in situ scanning electron microscopy to obtain the tracer diffusion coefficient D tr as a function of the areal fraction Φ. The in situ technique resolved both tracer (gold) and background (silica) particles for ~1–2 min, highlighting their mechanisms of diffusion, which were strongly dependent on Φ. Structure and dynamics at low and moderate Φ paralleled those reported for larger colloidal spheres, showing an increase in order and a decrease in D tr by over 4 orders of magnitude. However, ligand interactions were more important near jamming, leading to different caging and jamming dynamics for smaller NPs. Finally, the normalized D tr at ultrahigh Φ depended on particle diameter and ligand molecular weight. Increasing the PEG molecular weight by a factor of 4 increased D tr by 2 orders of magnitude at ultrahigh Φ, indicating stronger ligand lubrication for smaller particles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Ultrafast Optically Induced Perturbation of Oxygen Octahedral Rotations in Multiferroic BiFeO 3 Thin Films

The functional properties of complex oxides, including magnetism and ferroelectricity, are closely linked to subtle structural distortions. Ultrafast optical excitations provide the means to manipulate structural features and ultimately to affect the functional properties of complex oxides with picosecond-scale precision. Here, we report that the lattice expansion of multiferroic BiFeO 3 following above-bandgap optical excitation leads to distortion of the oxygen octahedral rotation (OOR) pattern. The continuous coupling between OOR and strain was probed using time-resolved X-ray free-electron laser diffraction with femtosecond time resolution. Density functional theory calculations predict a relationship between the OOR and the elastic strain consistent with the experiment, demonstrating a route to employing this approach in a wider range of systems. Ultrafast control of the functional properties of BiFeO 3 thin films is enabled by this approach because the OOR phenomena are related to ferroelectricity, and via the Fe-O-Fe bond angles, the superexchange interaction between Fe atoms.

36 MATERIALS SCIENCE↗