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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

A Solid State Zwitterionic Plastic Crystal With High Static Dielectric Constant

Solid materials with a high dielectric constant have a wide range of applications in the energy storage field. In this research, an imidazolium-based zwitterion is designed, synthesized, and confirmed to have a plastic crystal phase based on the following experimental and computational evidence: (i) the presence of long-range order with weak intermolecular forces and competing attractive-repulsive interactions along different crystallographic directions; (ii) the observation of more than one endotherm on heating including a solid-solid phase transition at T s-s = −26 °C and melting of the plastic crystal at T m = 72°C; (iii) a low entropy of fusion at melting (2.1 JK −1 mol −1 ); (iv) a strongly anisotropic morphology; (v) relatively fast dynamics originating from short-range degrees of freedom. Furthermore, it exhibits a very high dielectric constant in the plastic crystal solid state (147 at −10°C and 103 at 70°C) due to the rotational degrees of freedom of plastic crystals that arise from weak net intermolecular interactions of zwitterions due to only having two carbons between the anion and cation. This material conveniently remains in the plastic crystal phase within 50 K of ambient temperature. This discovery opens new opportunities in the search for solid-state high dielectric constant materials.

dielectric relaxation↗
DOE OSTI2020

Identification of Active Sites of Pure and Nitrogen-Doped Carbon Materials for Oxygen Reduction Reaction Using Constant-Potential Calculations

Nitrogen-doped carbon materials are promising metal-free catalysts for the electrochemical oxygen reduction reaction (ORR). A better theoretical understanding on the nature of the active site(s) would help further optimization of their ORR activity. Although quantum mechanical calculations have been widely employed to elucidate the active sites over various catalysts, these calculations are typically done assuming constantcharge conditions rather than the experimentally relevant constant-potential conditions. In this study, we employ the double-reference method to simulate the energetics of the ORR over pure and N-doped carbon materials under constant-potential conditions. We demonstrate that constant-potential calculations enable more accurate theoretical predictions, comparing well with existing experiments. Our key findings are (1) the zigzag edge of pure graphite is highly active for ORR, (2) the pyridinic N-doped armchair edge is highly active for ORR in alkaline media but not in acid, and (3) graphitic N can donate electrons to pyridinic N to enhance the ORR activity. Furthermore, these fundamental insights provide guidelines for the design of better carbonbased ORR catalysts.

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

Measurement of moisture-dependent ion diffusion constants in wood cell wall layers using time-lapse micro X-ray fluorescence microscopy

Our future bioeconomy depends on increased utilization of renewable lignocellulosic biomass. Controlling the diffusion of chemicals, such as inorganic ions, within secondary plant cell walls is central to many biomass applications. However, insufficient understanding of intra-cell-wall diffusion within secondary plant cell walls is hindering the advancement of many lignocellulosic biomass applications. In this work, X-ray fluorescence microscopy was used to measure diffusion constants of K + , Cu 2+ , and Cl - diffusing through loblolly pine (Pinus taeda) cell wall layers under 70%, 75%, or 80% relative humidity (RH). Results revealed that diffusion constants increased with RH, the larger Cu 2+ diffused more slowly than the K + , and the Cl - diffusion constant was the same as that for the counter cation, indicating cations and anions diffused together to maintain charge neutrality. Comparison with electrical conductivity measurements showed that conductivity is being controlled by ion mobility over these RH. The results further support that intra-cell-wall diffusion of inorganic ions is a Fickian diffusion process occurring through rubbery amorphous polysaccharides, which contradicts previous assertions that intra-cell-wall diffusion is an aqueous process occurring through water pathways. Researchers can now utilize polymer science approaches to engineer the molecular architecture of lignocellulosic biomass to optimize properties for specific end uses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Observation of laser ablation of silicon as a function of pulse length at constant fluence via time-resolved x-ray spectroscopy

We investigate the ablation of silicon as a function of laser pulse length at a constant fluence using time-resolved x-ray spectroscopy data obtained from OMEGA EP experiments at the University of Rochester's Laboratory for Laser Energetics. Our targets consisted of three-layer planar structures composed of Si (50 μm), Cu (25 μm), and SiO 2 (500 μm) layers. The Si layer was irradiated by a 351-nm laser with varying pulse widths of 250 ps, 500 ps, 1 ns, and 10 ns while maintaining a constant fluence of ~27.9 kJ/cm 2 . Electron temperatures and densities of the ablated plasma were determined by analyzing the time-resolved x-ray spectroscopy data through a comparison of experimental measurements with synthetic results obtained from Si atomic calculations in a steady state and non-local thermodynamic equilibrium. These calculations were computed using PrismSPECT. Additionally, radiation-hydrodynamics simulations with FLASH are used to generate simulated plasma-density and plasma-temperature profiles, which are then compared with the experimental measurements. Our analyses reveal that increasing the laser pulse length at a constant fluence results in a decrease in electron temperatures and densities. Furthermore, the longer pulses with lower intensities lead to deeper ablation regions before reaching the peak ablation but lower ionization balances in the silicon layer. Furthermore, these findings emphasize the critical role of laser pulse length in plasma ablation and shock generation for laser-impulse studies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Molecular dynamics simulations of the dielectric constants of salt-free and salt-doped polar solvents

Here, we develop a Stockmayer fluid model that accounts for the dielectric responses of polar solvents (water, MeOH, EtOH, acetone, 1-propanol, DMSO, and DMF) and NaCl solutions. These solvent molecules are represented by Lennard-Jones (LJ) spheres with permanent dipole moments and the ions by charged LJ spheres. The simulated dielectric constants of these liquids are comparable to experimental values, including the substantial decrease in the dielectric constant of water upon the addition of NaCl. Moreover, the simulations predict an increase in the dielectric constant when considering the influence of ion translations in addition to the orientation of permanent dipoles.

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

The well-tempered cosmological constant: the Horndeski variations

Well tempering is one of the few classical field theory methods for solving the original cosmological constant problem, dynamically canceling a large (possibly Planck scale) vacuum energy and leaving the matter component intact, while providing a viable cosmology with late time cosmic acceleration and an end de Sitter state. We present the general constraints that variations of Horndeski gravity models with different combinations of terms must satisfy to admit an exact de Sitter spacetime that does not respond to an arbitrarily large cosmological constant. We explicitly derive several specific scalar-tensor models that well temper and can deliver a standard cosmic history including current cosmic acceleration. Stability criteria, attractor behavior of the de Sitter state, and the response of the models to pressureless matter are considered. The well tempered conditions can be used to focus on particular models of modified gravity that have special interest— not only removing the original cosmological constant problem but providing relations between the free Horndeski functions and reducing them to a couple of parameters, suitable for testing gravity and cosmological data analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Axion flux monodromy discharges relax the cosmological constant

Abstract Linear axion monodromy models modulated with higher powers of fields naturally realize the quantum-mechanical flux discharge mechanism for relaxing the cosmological constant toward zero. Working with multiple copies of superposed linear and quadratic flux monodromies, each copy spanned by a pair of fluxes, we show that when the axion is very massive and so effectively decoupled, the membrane discharges relax the cosmological constant toward an attractor 0 < Λ/M 4 Pl ≪ 1. If we restrict the flux variations and the intermediate flux values to never venture beyond a finite flux range, the terminal value of the cosmological constant will be tiny but finite. We show how it can reproduce the observed scale of dark energy, and explain how to incorporate matter sector phase transitions.

Astronomy & Astrophysics↗
DOE OSTI2026

Probing fundamental constant oscillation in the Galactic Center with S-Star Spectroscopy

Astrophysical spectroscopy provides a powerful probe of spacetime variations of fundamental constants, as atomic and ionic emission and absorption lines depend sensitively on the fine-structure constant. In particular, coherent temporal oscillations induced by an ultralight scalar background produce characteristic, time-resolved signatures that can be robustly disentangled from intrinsic variability. In the Galactic Center, such scalar backgrounds can be substantially enhanced, either through the formation of dense scalar clouds powered by black hole rotational energy extraction or as ultralight scalar dark matter forming a soliton-like core. These scalar configurations generically induce oscillations of the fine-structure constant, with periods set by the scalar mass and spatial profiles determined by the scalar wavefunction and its coupling to the electromagnetic sector. We show that precise, time-resolved spectroscopy of S-stars orbiting the supermassive black hole Sgr A^* provides a sensitive test of these effects, enabling constraints on quadratic scalar-photon couplings in the exceptionally high boson-density environment of the Galactic Center.

Bai, Zhaoyu [Weizmann Inst.] (ORCID:00000002075815↗
DOE OSTI2020

A measurement of the Hubble constant from Type II supernovae

ABSTRACT Progressive increases in the precision of the Hubble-constant measurement via Cepheid-calibrated Type Ia supernovae (SNe Ia) have shown a discrepancy of ∼4.4σ with the current value inferred from Planck satellite measurements of the cosmic microwave background radiation and the standard $\Lambda $cold dark matter (ΛCDM) cosmological model. This disagreement does not appear to be due to known systematic errors and may therefore be hinting at new fundamental physics. Although all of the current techniques have their own merits, further improvement in constraining the Hubble constant requires the development of as many independent methods as possible. In this work, we use SNe II as standardisable candles to obtain an independent measurement of the Hubble constant. Using seven SNe II with host-galaxy distances measured from Cepheid variables or the tip of the red giant branch, we derive H$_0= 75.8^{+5.2}_{-4.9}$ km s−1 Mpc−1 (statistical errors only). Our value favours that obtained from the conventional distance ladder (Cepheids + SNe Ia) and exhibits a difference of 8.4 km s−1 Mpc−1 from the Planck + ΛCDM value. Adding an estimate of the systematic errors (2.8 km s−1 Mpc−1) changes the ∼1.7σ discrepancy with Planck +ΛCDM to ∼1.4σ. Including the systematic errors and performing a bootstrap simulation, we confirm that the local H0 value exceeds the value from the early Universe with a confidence level of 95 per cent. As in this work, we only exchange SNe II for SNe Ia to measure extragalactic distances, we demonstrate that there is no evidence that SNe Ia are the source of the H0 tension.

de Jaeger, T.↗
DOE OSTI2020

Isotopic equilibrium constants for very low-density and low-temperature nuclear matter

Yields of equatorially emitted light isotopes, 1 ≤ Z ≤ 14, observed in ternary fission in the reaction 241 Pu(n th, f) are employed to determine apparent chemical equilibrium constants for low-temperature and low-density nuclear matter. The degree of equilibration and role of medium modifications are probed through a comparison of experimentally derived reaction quotients with equilibrium constants calculated using a relativistic mean-field model employing a universal medium modification correction for the attractive σ meson coupling. The results of these comparisons indicate that equilibrium is achieved for the lighter ternary fission isotopes. For the heavier isotopes experimental reaction quotients are well below calculated equilibrium constants. This is attributed to a dynamical limitation reflecting insufficient time for full equilibrium to develop. The role of medium effects leading to yield reductions is discussed as is the apparent enhancement of yields for 8 He and other very neutron rich exotic nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

CONSTRAINT-INDEPENDENT CONSTANT CTOA DETERMINATION FOR DUCTILE STABLE CRACK GROWTH

Crack tip opening angle (CTOA) has been used as a reliable fracture toughness parameter for decades to characterize stable ductile crack growth for thin-walled aerospace structures in the low-constraint conditions. Recently, the CTOA parameter was also applied to the pipeline industry, and a CTOA test standard ASTM E3039 was thus developed for testing a critical constant CTOA. Research showed that the constant CTOA can reasonably describe fracture toughness required to arrest a dynamic crack propagation for a modern gas pipeline. However, the CTOA fracture criterion requires constraint-independent CTOA toughness against stable ductile crack growth. ASTM E3039 recommends a drop weight tearing test (DWTT) specimen for CTOA testing. Since a shallow crack is used, DWTT measured CTOA may depend on constraint level at the crack tip. To understand if it is the case, this paper evaluates the critical CTOA for a set of fracture toughness tests on single edge notched bend (SENB) specimens with shallow and deep cracks based on four CTOA estimation models. In which, the Ln(P)-LLD linear fit model is similar to that used by ASTM E3039 in the CTOA calculation. Fracture test data for X80 pipeline steel and HY80 structural steel are considered in the CTOA evaluation. The results show that the four CTOA models can determine a crack size-independent constant CTOA over stable ductile crack growth for the SENB specimens. As a result, CTOA determined by ASTM E3039 is constraint&#x2;independent and transferable to use for an actual crack propagating in a gas pipeline.

Zhu, Xian-Kui↗
DOE OSTI2021

Henry’s law constants (IUPAC Recommendations 2021)

Henry’s law states that the abundance of a volatile solute dissolved in a liquid is proportional to its abundance in the gas phase. It applies at equilibrium and in the limit of infinite dilution of the solute. For historical reasons, numerous different definitions, names, and symbols are used in the literature to express the proportionality coefficient, denoted the “Henry’s law constant”. Furthermore, a consistent set of recommendations is presented. An important distinction is made between two new recommended reciprocal quantities: “Henry’s law solubility constant” (H s ) and “Henry’s law volatility constant” (H v ). Eight recommended variants of H s and H v are described and relations among them presented.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Uranyl oxalate species in high ionic strength environments: stability constants for aqueous and solid uranyl oxalate complexes

Uranyl ion, UO 2 2+ , and its aqueous complexes with organic and inorganic ligands can be the dominant species for uranium transport on the Earth surface or in a nuclear waste disposal system if an oxidizing condition is present. As an important biodegradation product, oxalate, C 2 O 4 2– , is ubiquitous in natural environments and is known for its ability to complex with the uranyl ion. Oxalate can also form solid phases with uranyl ion in certain environments thus limiting uranium migration. Therefore, the determination of stability constants for aqueous and solid uranyl oxalate complexes is important not only to the understanding of uranium mobility in natural environments, but also to the performance assessment of nuclear waste disposal. In this work, we developed a thermodynamic model for the UO 2 2+ –Na + –H + –Cl – –ClO 4 – –C 2 O 4 2– –NO 3 – –H 2 O system to ionic strength up to ~11 mol•kg –1 . We constrained the stability constants for UO 2 C 2 O 4 (aq) and UO 2 (C 2 O 4 ) 2 2– at infinite dilution based on our evaluation of the literature data over a wide range of ionic strengths up to ~11 mol•kg –1 . We also obtained the solubility constants at infinite dilution for solid uranyl oxalates, UO 2 C 2 O 4 •3H 2 O, based on the solubility data over a wide range of ionic strengths. The developed model will enable for the accurate stability assessment of oxalate complexes affecting uranium mobility under a wide range of conditions including those in deep geological repositories.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Comparing Constant and Transient Membrane Transport Parameters for Use in Wave Desalination Models

Directly pressurizing seawater for desalination with reverse osmosis membranes via wave motion is a promising and sustainable method for producing freshwater in coastal regions. However, such a system could result in significant pressure fluctuations and a departure from conventional steady-state desalination operations. This study sought to assess if membrane transport parameters (apparent water and salt permeability) should be modeled as transient or constant in solution–diffusion-based modeling efforts of dynamically operated desalination systems, such as those coupled to wave power. Two approaches were used to model membrane transport parameters: one considered each parameter to be a function of the net driving pressure of the system, and the other assumed they were constant across all conditions. A pilot-scale system was used to conduct steady-state and controlled ramping experiments. Data from steady-state experiments were used to calculate transient and constant transport parameters. Parameter combinations were used in a simulation model to predict water flux and effective permeate salinity, and simulation outcomes were compared against experimental ramping results. The transient relationships for both water and salt permeability produced the most accurate results for water flux and comparable results for effective permeate salinity. Development of such relationships would be unique to a specific system but could be valuable in modeling wave-driven desalination systems across the wide range of operating conditions they experience.

13 HYDRO ENERGY↗
DOE OSTI2022

Effect of Cr and Al on Elastic Constants of FeCrAl Alloys Investigated by Molecular Dynamics Method

The FeCrAl alloy system is recognized as one of the candidate materials for accident-tolerant fuel (ATF) cladding in the nuclear power industry due to its high oxidation resistance under irradiation and high-temperature environments. The concentrations of Cr and Al have a significant effect on elastic properties of the FeCrAl alloy. In this work, elastic constants C 11 , C 12 , C 44 , bulk modulus and shear modulus of FeCrAl alloy were calculated with molecular dynamics methods. We explored compositions with 1–15 wt.% Cr and 1–5 wt.% Al at temperatures from 0 K to 750 K. The results show that the concentrations of Al and Cr have different effects on the elastic constants. When the concentration of Al was fixed, a decrease in bulk modulus and shear modulus with increasing Cr content was observed, consistent with previous experimental results. The dependence of elastic constants on temperature was also the same as in the experiments. Investigations into elastic properties of defect-containing alloys have shown that vacancies, voids, interstitials and Cr-rich precipitations have different effects on elastic properties of FeCrAl alloys. Investigations of elastic properties of defect-containing alloys have shown that vacancies, void, interstitials and Cr-rich precipitations have different effects on elastic properties of FeCrAl alloys. Therefore, the present results indicate that both the Cr and Al concentrations and radiation defects should be considered to develop and apply the FeCrAl alloy in ATF design.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Redshifting the Cosmological Constant in Unimodular Gravity via Nonlinear Quantum Mechanics

The cosmological constant problem represents a profound conflict between quantum field theory and general relativity. Unimodular gravity offers a compelling starting point by de-gravitating the vacuum energy of the Standard Model, but this framework traditionally trades the problem of vacuum energy for a fine-tuning of initial conditions, which manifest as a ``shadow" cosmological constant. In this paper, we resolve this initial conditions problem by proposing a novel modification to gravity based on nonlinear quantum mechanics. We introduce specific state-dependent terms to the Hamiltonian, constructed from expectation values of the metric such as the average Ricci scalar. These terms alter the dynamical equations of gravity such that the shadow energy density associated with unconstrained initial conditions redshifts away with cosmic expansion, rendering it negligible at late times. The resulting cosmology is naturally dominated by matter and radiation without fine-tuning. We demonstrate that this significant infrared modification of gravity is consistent with local and cosmological tests of gravity. We comment on the possibility of testing this solution in cosmological measurements of Newton's constant.

Kaplan, David E. [Johns Hopkins U.; Tokyo U., IPMU↗
DOE OSTI2024

Free-Charge Carrier Generation in Homojunction Non-Polymeric Organic Semiconductor Films - The Role of the Optical Frequency Dielectric Constant

Engineering the dielectric constant (..epsilon..) to lower the exciton binding energy of the light-absorbing semiconductor can improve organic photovoltaic (OPV) device performance. Here, a series of materials are reported with 2-(3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile (INCN) acceptor end groups and a central glycolated bis(4H-cyclopenta[2,1-b:3,4-b']dithiophene) unit with large low-frequency (..epsilon..lf = 7.4-7.9 at 0.1-0.2 MHz) and optical-frequency (..epsilon..opt up to 6.6 at 2 x 1014 Hz) dielectric constants. The INCN end groups differed in whether they were protonated, chlorinated, or fluorinated, with the latter having the highest ..epsilon..opt. An ..epsilon..opt of 6.6 is predicted to lead to a low exciton binding energy of ~0.04 eV. Time-resolved microwave conductivity measurements showed a temperature-dependent yield-mobility product, with it increasing linearly from 340 K. The onset temperature was near that required to overcome the calculated exciton binding energy and indicates increased free charge generation in a homojunction film. Room temperature transient absorption spectroscopy revealed that photoexcitation rapidly converted to a lower energy state that was consistent with the formation of polarons or a charge transfer state. This work provides experimental evidence of the importance of ..epsilon..opt for the generation of free charges, and a strategy for development of efficient single chromophore homojunction OPV devices.

charge generation↗
DOE OSTI2023

Relaxing the constant molar overflow assumption in distillation optimization

Abstract The constant molar overflow (CMO) framework, while useful for shortcut distillation models, assumes that all components have the same latent heats of vaporization. A simple transformation, from molar flows to latent‐heat flows, allows shortcut models to retain the mathematical simplicity of the CMO framework while accounting for different latent heats, resulting in the constant heat transport (CHT) framework for adiabatic distillation columns. Although several past works have already proposed this transformation in the literature, it has not been well utilized in recent times. In this article, we show the utility of this transformation in upgrading various applications such as identifying energy‐efficient multicomponent distillation configurations based on heat duty rather than surrogate vapor flow. The method transforms the diagram to a diagram. Furthermore, we derive new and insightful analytical results in distillation, such as cumulative latent‐heat stage fractions having monotonic profiles within a distillation column under the CHT framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗