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Results for “state evolution”

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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Identifying Catalytic Active Sites of Trimolybdenum Phosphide (Mo 3 P) for Electrochemical Hydrogen Evolution

Solid-state electrocatalysis plays a crucial role in the development of renewable energy to reshape current and future energy needs. However, finding an inexpensive and highly active catalyst to replace precious metals remains a big challenge for this technology. Here, tri-molybdenum phosphide (Mo 3 P) is found as a promising nonprecious metal and earth-abundant candidate with outstanding catalytic properties that can be used for electrocatalytic processes. The catalytic performance of Mo3P nanoparticles is tested in the hydrogen evolution reaction (HER). The results indicate an onset potential of as low as 21 mV, H 2 formation rate, and exchange current density of 214.7 µmol s -1 g -1 cat (at only 100 mV overpotential) and 279.07 µA cm -2 , respectively, which are among the closest values yet observed to platinum. Combined atomic-scale characterizations and computational studies confirm that high density of molybdenum (Mo) active sites at the surface with superior intrinsic electronic properties are mainly responsible for the remarkable HER performance. The density functional theory calculation results also confirm that the exceptional performance of Mo 3 P is due to neutral Gibbs free energy (ΔG H* ) of the hydrogen (H) adsorption at above 1/2 monolayer (ML) coverage of the (110) surface, exceeding the performance of existing non-noble metal catalysts for HER.

Active sites↗
DOE OSTI2021

Monte Carlo simulation to study the effect of molecular spin state on the spatio-temporal evolution of equilibrium magnetic properties of magnetic tunnel junction based molecular spintronics devices

With a variable spin state, paramagnetic molecules can affect the impact of magnetic exchange coupling strength between two ferromagnetic electrodes. Our magnetic tunnel junction based molecular spintronics devices (MTJMSD) were successful in connecting paramagnetic single molecular magnet (SMM) between two ferromagnetic electrodes. Isolated SMM exhibited a wide range of spin states. However, it was extremely challenging to identify the SMM spin state when connected to the ferromagnetic electrodes. Our prior experimental and Monte Carlo Simulations (MCS) studies showed that paramagnetic molecules produced unprecedented strong antiferromagnetic coupling between two ferromagnets at room temperature. The overall antiferromagnetic coupling occurred when a paramagnetic SMM made antiferromagnetic coupling to the first electrode and ferromagnetic coupling to the second ferromagnetic electrode. This paper studies the impact of variable molecular spin states of the SMMs, producing strong antiferromagnetic coupling between the ferromagnetic electrodes of MTJMSD. The MTJMSD used in this study was represented by an 11 x 50 x 50 Ising model, with 11 being the thickness of the MTJMSD and 5 x 10 x 50 being each electrode’s size. We employed a continuous MCS algorithm to investigate SMM’s spin state’s impact as a function of molecular exchange coupling strength and thermal energy.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Probing the pre-BBN universe with gravitational waves from cosmic strings

Many motivated extensions of the Standard Model predict the existence of cosmic strings. Gravitational waves originating from the dynamics of the resulting cosmic string network have the ability to probe many otherwise inaccessible properties of the early universe. In this study we show how the spectrum of gravitational waves from a cosmic string network can be used to test the equation of state of the early universe prior to Big Bang Nucleosynthesis (BBN). We also demonstrate that current and planned gravitational wave detectors such as LIGO, LISA, DECIGO/BBO, and ET/CE have the potential to detect signals of a non-standard pre-BBN equation of state and evolution of the early universe (e.g., early non-standard matter domination or kination domination) or new degrees of freedom active in the early universe beyond the sensitivity of terrestrial collider experiments and cosmic microwave background measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Black hole microstate cosmology

In this note, we explore the possibility that certain high-energy holographic CFT states correspond to black hole microstates with a geometrical behind-the-horizon region, modelled by a portion of a second asymptotic region terminating at an end-of-the-world (ETW) brane. We study the time-dependent physics of this behind-the-horizon region, whose ETW boundary geometry takes the form of a closed FRW spacetime. We show that in many cases, this behind-the-horizon physics can be probed directly by looking at the time dependence of entanglement entropy for sufficiently large spatial CFT subsystems. We study in particular states defined via Euclidean evolution from conformal boundary states and give specific predictions for the behavior of the entanglement entropy in this case. We perform analogous calculations for the SYK model and find qualitative agreement with our expectations. We also calculate holographic complexity for the d = 2 ETW geometries, finding that complexity-action and complexity-volume proposals give the same linear growth at late times, but differ at early times. A fascinating possibility is that for certain states, we might have gravity localized to the ETW brane as in the Randall-Sundrum II scenario for cosmology. In this case, the effective description of physics beyond the horizon could be a big bang/big crunch cosmology of the same dimensionality as the CFT. In this case, the d -dimensional CFT describing the black hole microstate would give a precise, microscopic description of the d -dimensional cosmological physics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Deep Learning for Subsurface Flow: A Comparative Study of U‐Net, Fourier Neural Operators, and Transformers in Underground Hydrogen Storage

Subsurface flow research is essential for the sustainable management of natural resources and the environment. Deep learning (DL) has significantly advanced this field by developing efficient and accurate surrogate models to replace computationally expensive physics‐based simulations. These surrogate models are commonly used to predict the spatiotemporal evolution of state variables, such as gas saturation and reservoir pressure, in heterogeneous geological formations. Despite the various DL models applied to this task, there is a lack of studies systematically comparing their performance. This absence of comparative analysis leads to somewhat arbitrary DL model selection in subsurface flow research, resulting in suboptimal performance and potentially inaccurate predictions. To bridge this gap, we conduct a systematic comparison study of three popular DL architectures—U‐Net, Fourier Neural Operators (FNO), and Segmentation Transformer (SETR)—in surrogate modeling of underground hydrogen storage (UHS). We focus on UHS due to its promise of enhancing clean energy resilience and its cyclic operational conditions that represent common scenarios in various subsurface applications. We evaluate the models based on accuracy, training cost, and inference speed. The comparison shows that U‐Net achieves the highest accuracy, followed by SETR and FNO. Despite its lower accuracy, FNO has the highest inference speed. SETR offers competitive accuracy with the least training memory usage, demonstrating the potential of transformers in learning subsurface flow. Our results provide guidance for selecting DL models for surrogate modeling in a wide range of subsurface flow problems.

42 ENGINEERING↗
DOE OSTI2022

Laser-induced-fluorescence imaging of a spin-polarized ultracold neutral plasma in a magnetic field

In this work, we report Doppler-sensitive laser-induced-fluorescence (LIF) imaging of an ultracold neutral plasma in a magnetic field. Local values of ion density, hydrodynamic fluid velocity, temperature, and spin polarization are obtained using a fluorescence model based on velocity-resolved rate equations (REs) including the transfer of ions between states due to laser coupling and spontaneous emission. The RE approach captures optical pumping of ions into states that are not driven by the LIF excitation laser, and this is validated with experimental data. Combined molecular-dynamics and quantum-trajectories simulations verify that velocity-changing collisions have a negligible impact on the state population evolution for typical experimental conditions. Relative intensities of Zeeman components of the LIF spectra provide clear evidence that the ions are electron-spin-polarized when created by photoionization of magnetically trapped 88 Sr atoms. This probe opens many possibilities for studying thermal transport and the equilibration of neutral plasmas in overlapping regimes of strong coupling and magnetization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Probing nuclear structure with mean transverse momentum in relativistic isobar collisions

Transverse momentum (p⊥) generation in relativistic heavy-ion collisions is sensitive to the initial geometry and the final-state bulk evolution. We demonstrate with hydrodynamic calculations that the mean p⊥ ratio (R $\langle p⊥ \rangle$ ) between the highly similar isobar $^{96}_{44}$RU + $^{96}_{44}$RU and $^{96}_{44}$Zr + $^{96}_{44}$Zr collisions is insensitive to the bulk evolution and remains sensitive to the small difference in the initial nuclear structure (neutron skin and deformation) between the Ru and Zr nuclei. Here, we further find that nuclear deformation can produce an anticorrelation between R $\langle p⊥ \rangle$ and eccentricity (or elliptic flow) in central collisions. These findings suggest that the R $\langle p⊥ \rangle$ between the isobar systems can be used to measure the neutron skin thickness and deformation parameters, which can, in turn, constrain the nuclear symmetry energy slope parameter.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

The iron spin transition of deep nitrogen-bearing mineral Fe3N1.2 at high pressure

Abstract Nitrogen is an essential element for life, one of the most abundant volatiles in the atmosphere, and an important component in the Earth’s interior, where iron nitride is an essential host of deep nitrogen. Here, we investigate the pressure-induced electronic spin-pairing transition of iron in siderazot (Fe3N1.2) at pressures up to 45.8 GPa at room temperature, using diamond-anvil cell techniques coupled with synchrotron X-ray emission spectroscopy. The integrated intensity of the satellite emission peak (K′β) decreases upon compression but remains unchanged at pressures greater than 30.5 GPa. In other words, the high-spin to low-spin transition of iron in Fe3N1.2 starts immediately at very low pressures and completes at ~30.5 GPa. The iron spin transition completion pressures increase with the nitrogen concentration of hexagonal close-packed iron nitrides (i.e., Fe3N1.2, Fe7N3, and Fe2N). Moreover, the identity and concentration of light elements in binary iron-rich compounds such as Fe3N, Fe3C, Fe3P, Fe3S, Fe7C3, and Fe7N3, together with their crystal structure, could affect the iron spin transition pressures. The spin transition of iron-rich alloys could alter the bonding nature and the physical properties, including the thermal and electrical conductivity, thereby influencing the thermal state and evolution of planetary interiors.

Geochemistry & Geophysics↗
DOE OSTI2024

2023 IEDO Peer Review Report

On behalf of the U.S. Department of Energy (DOE) Industrial Efficiency and Decarbonization Office (IEDO), we are pleased to share the report from our 2023 peer review. Peer review provides us with invaluable insight into our office strategy and program direction from a diverse group of external thought leaders. The findings and actionable recommendations from peer review inform our decision making and help us maintain a constant state of evolution and growth.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Comparison Study of Conventional and Adaptive Mesh Refinement in Organic Material Decomposition Models

This study compares conventional mesh refinement techniques, specifically Uniform Mesh Refinement (UMR), with a new Adaptive Mesh Refinement (AMR) method, applied to Organic Material Decomposition (OMD) models. The proposed benefit of AMR is that only areas that require refinement, based on minimizing a specific field gradient, are refined thus decreasing model wall time compared to conventional UMR methods. This work specifically focuses on comparing UMR and AMR methods on decomposing (both No-Flow and Porous-Flow material models) Polymeric Methylene Diisocyanate (PMDI) polyurethane foam. Throughout the work, the geometry increased in complexity to assess the refinement methods performance at varying levels geometric intricacy. While AMR has been shown to work well in a variety of applications, the UMR approach proved to be computationally faster, for many of the geometries and foam decomposition models, than AMR. However, it was observed that at higher levels of refinement, greater than 3 UMR, AMR begins to be computationally better. Additionally, the settings used to perform AMR greatly impact its performance, and lessons learned, in terms of OMD models, are shared. Due to physics involved in material decomposition, specifically the evolution of state variables, these problems don’t fully benefit from the advantages of AMR.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Lunar science - The Apollo legacy

The progress made in answering a list of fundamental lunar problems is considered, taking into account the nature of the differences in highlands and mare materials, the chemical composition of the moon, the density and internal structure of the moon, and the state of evolution of the moon. Attention is also given to a number of unanticipated results provided by lunar science. Findings concerning an ancient paleomagnetic field are discussed along with the characteristics of exotic components in the regolith, fundamental material differences observed in lunar surface layers, microcraters, and questions regarding an enhanced iron emission in solar flares.

Burnett, D. S.↗
NASA NTRS1976

Preentry communication design elements for outer planets atmospheric entry probe

Four related tasks are discussed for data transmission from a probe prior to entering the atmosphere of Jupiter to an orbiting spacecraft in a trajectory past the planet: (1) link analysis and design; (2) system conceptual design; (3) Doppler measurement analysis; and (4) an electronically despun antenna. For tasks 1, 3, and 4, an analytical approach was developed and combined with computational capability available to produce quantitative results corresponding to requirements and constraints given by NASA, ARC. One constraint having a major impact on the numerical results of the link analysis was the assumption of a nonsteerable antenna on a spinning orbiter. Other constraints included the interplanetary trajectory and the approach trajectory. Because the Jupiter Orbiter Probe (JOP) program is currently in a state of evolution, all requirements and constraints applied during this study are subject to change. However, the relationships of parameters as developed will remain valid and will aid in planning Jupiter missions.

Source record↗
NASA NTRS1979

The decay of the 1973 August 9 flare

The state and evolution of the decay-phase plasma from a compact solar flare that occurred on August 9, 1973, are investigated on the basis of XUV and X-ray observations from Skylab and Solrad 9. Density-sensitive line ratios are used to determine the electron density over the temperature range from 30,000 to 5 million K, and the differential emission measure in the temperature interval from 30,000 to 20 million K is derived for several times in the decay phase. The morphology of the flare is discussed, including its relation to the observed photospheric magnetic field. The sequential formation of new loops during the decay phase is emphasized as an essential element for understanding the decay phase of the flare. This idea is developed further by comparing the observed differential emission measure with that predicted by a semiempirical model which considers the sequential formation of isothermal loops that cool by radiation and thermal conduction.

Dere, K. P.↗
NASA NTRS1981

Closed coronal structures. II - Generalized hydrostatic model

Numerical computations of stationary solar coronal loop atmospheres are used to extend earlier analytical work. Two classes of loops are examined, namely symmetric loops with a temperature maximum at the top but now having a length greater than the pressure scale height and loops which have a local temperature minimum at the top. For the first class, new scaling laws are found which relate the base pressure and loop length to the base heating, the heating deposition scale height, and the pressure scale height. It is found that loops for which the length is greater than about two to three times the pressure scale height do not have stable solutions unless they have a temperature minimum at the top. Computed models with a temperature inversion at the top are permitted in a wider range of heating deposition scale height values than are loops with a temperature maximum at the top. These results are discussed in relation to observations showing a dependence of prominence formation and stability on the state of evolution of magnetic structures, and a general scenario is suggested for the understanding of loop evolution from emergence in active regions through the large-scale structure phase to opening in coronal holes.

Serio, S.↗