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DOE OSTI2021

Implementation and Evaluation of a Unified Turbulence Parameterization Throughout the Canopy and Roughness Sublayer in Noah‐MP Snow Simulations

Abstract The Noah‐MP land surface model (LSM) relies on the Monin‐Obukhov (M‐O) Similarity Theory (MOST) to calculate land‐atmosphere exchanges of water, energy, and momentum fluxes. However, MOST flux‐profile relationships neglect canopy‐induced turbulence in the roughness sublayer (RSL) and parameterize within‐canopy turbulence in an ad hoc manner. We implement a new physics scheme (M‐O‐RSL) into Noah‐MP that explicitly parameterizes turbulence in RSL. We compare Noah‐MP simulations employing the M‐O‐RSL scheme (M‐O‐RSL simulations) and the default M‐O scheme (M‐O simulations) against observations obtained from 647 Snow Telemetry (SNOTEL) stations and two AmeriFlux stations in the western United States. M‐O‐RSL simulations of snow water equivalent (SWE) outperform M‐O simulations over 64% and 69% of SNOTEL sites in terms of root‐mean‐square‐error (RMSE) and correlation, respectively. The largest improvements in skill for M‐O‐RSL occur over closed shrubland sites, and the largest degradations in skill occur over deciduous broadleaf forest sites. Differences between M‐O and M‐O‐RSL simulated snowpack are primarily attributable to differences in aerodynamic conductance for heat underneath the canopy top, which modulates sensible heat flux. Differences between M‐O and M‐O‐RSL within‐canopy and below‐canopy sensible heat fluxes affect the amount of heat transported into snowpack and hence change snowmelt when temperatures are close to or above the melting point. The surface energy budget analysis over two AmeriFlux stations shows that differences between M‐O and M‐O‐RSL simulations can be smaller than other model biases (e.g., surface albedo). We intend for the M‐O‐RSL physics scheme to improve performance and uncertainty estimates in weather and hydrological applications that rely on Noah‐MP.

Meteorology & Atmospheric Sciences↗

DOE OSTI2022

Magnons and magnetic fluctuations in atomically thin MnBi 2 Te 4

Electron band topology is combined with intrinsic magnetic orders in MnBi 2 Te 4 , leading to novel quantum phases. Here we investigate collective spin excitations (i.e. magnons) and spin fluctuations in atomically thin MnBi 2 Te 4 flakes using Raman spectroscopy. In a two-septuple layer with non-trivial topology, magnon characteristics evolve as an external magnetic field tunes the ground state through three ordered phases: antiferromagnet, canted antiferromagnet, and ferromagnet. The Raman selection rules are determined by both the crystal symmetry and magnetic order while the magnon energy is determined by different interaction terms. Using non-interacting spin-wave theory, we extract the spin-wave gap at zero magnetic field, an anisotropy energy, and interlayer exchange in bilayers. We also find magnetic fluctuations increase with reduced thickness, which may contribute to a less robust magnetic order in single layers.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Effect of energetic ions on edge-localized modes in tokamak plasmas

The most efficient and promising operational regime for the International Thermonuclear Experimental Reactor tokamak is the high-confinement mode. In this regime, however, periodic relaxations of the plasma edge can occur. These edge-localized modes pose a threat to the integrity of the fusion device. Here we reveal the strong impact of energetic ions on the spatio-temporal structure of edge-localized modes in tokamaks using nonlinear hybrid kinetic–magnetohydrodynamic simulations. A resonant interaction between the fast ions at the plasma edge and the electromagnetic perturbations from the edge-localized mode leads to an energy and momentum exchange. Energetic ions modify, for example, the amplitude, frequency spectrum and crash timing of edge-localized modes. The simulations reproduce some observations that feature abrupt and large edge-localized mode crashes. The results indicate that, in the International Thermonuclear Experimental Reactor, a strong interaction between the fusion-born alpha particles and ions from neutral beam injection, a main heating and fast particle source, is expected with predicted edge-localized mode perturbations. This work advances the understanding of the physics underlying edge-localized mode crashes in the presence of energetic particles and highlights the importance of including energetic ion kinetic effects in the optimization of edge-localized mode control techniques and regimes that are free of such modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations

The specificity of aqueous halide solvation is fundamental to a wide range of bulk and interfacial phenomena spanning from biology to materials science. Halide polarizability is thought to drive the ion specificity, and if so, it is essential to have an accurate description of the electronic properties of halide ions in water. To this end, the solvation of the chloride anion, Cl - has been reinvestigated with state-of-the-art density functional theory. Specifically, the PBE-D3, PBE0-D3, and SCAN functionals have been employed to probe the impact of correlation and exchange approximations. Anticipating the findings, adding exact exchange improves the electronic structure, but simultaneously significantly reduces the Cl - polarizability, resulting in an over-structured Cl–O radial distribution function (RDF) and longer water H-bond lifetimes to Cl - . SCAN does not yield as much improvement in the energetics of Cl - relative to bulk water, but does result in a smaller reduction of the polarizability and thus a less structured Cl–O RDF, which agrees better with experiment. Special consideration is therefore warranted in assessing the impact of exchange on the energy, charge density, and the charge density response when designing and testing hybrid functionals for aqueous halide solvation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Re-examining the silicon self-interstitial charge states and defect levels: A density functional theory and bounds analysis study

The self-interstitial atom (SIA) is one of two fundamental point defects in bulk Si. Isolated Si SIAs are extremely difficult to observe experimentally. Even at very low temperatures, they anneal before typical experiments can be performed. Given the challenges associated with experimental characterization, accurate theoretical calculations provide valuable information necessary to elucidate the properties of these defects. Previous studies have applied Kohn–Sham density functional theory (DFT) to the Si SIA, using either the local density approximation or the generalized gradient approximation to the exchange-correlation (XC) energy. The consensus of these studies indicates that a Si SIA may exist in five charge states ranging from -2 to +2 with the defect structure being dependent on the charge state. This study aims to re-examine the existence of these charge states in light of recently derived “approximate bounds” on the defect levels obtained from finite-size supercell calculations and new DFT calculations using both semi-local and hybrid XC approximations. We conclude that only the neutral and +2 charge states are directly supported by DFT as localized charge states of the Si SIA. Within the current accuracy of DFT, our results indicate that the +1 charge state likely consists of an electron in a conduction-band-like state that is coulombically bound to a +2 SIA. Furthermore, the -1 and -2 charge states likely consist of a neutral SIA with one and two additional electrons in the conduction band, respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Two-temperature warm dense hydrogen as a test of quantum protons driven by orbital-free density functional theory electronic forces

We consider a steady-state (but transient) situation in which a warm dense aggregate is a two-temperature system with equilibrium electrons at temperature Te, ions at Ti, and Te ≠ Ti. Such states are achievable by pump–probe experiments. For warm dense hydrogen in such a two-temperature situation, we investigate nuclear quantum effects (NQEs) on structure and thermodynamic properties, thereby delineating the limitations of ordinary ab initio molecular dynamics. We use path integral molecular dynamics (PIMD) simulations driven by orbital-free density functional theory (OFDFT) calculations with state-of-the-art noninteracting free-energy and exchange-correlation functionals for the explicit temperature dependence. We calibrate the OFDFT calculations against conventional (explicit orbitals) Kohn–Sham DFT. We find that when the ratio of the ionic thermal de Broglie wavelength to the mean interionic distance is larger than about 0.30, the ionic radial distribution function is meaningfully affected by the inclusion of NQEs. Moreover, NQEs induce a substantial increase in both the ionic and electronic pressures. This confirms the importance of NQEs for highly accurate equation-of-state data on highly driven hydrogen. For Te > 20 kK, increasing Te in the warm dense hydrogen has slight effects on the ionic radial distribution function and equation of state in the range of densities considered. In addition, we confirm that compared with thermostatted ring-polymer molecular dynamics, the primitive PIMD algorithm overestimates electronic pressures, a consequence of the overly localized ionic description from the primitive scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Orbital-Dependent Coulomb Drag in Electron-Hole Bilayer Graphene Heterostructures

Here, we report Coulomb drag studies in an electron-hole bilayer graphene heterostructure in a magnetic field, where the orbital, spin, and valley degrees of freedom are lifted by the combined effects of exchange interaction, Zeeman energy, and a vertical displacement field. Our device enables the application of a large vertical displacement field across both layers. In addition to the well-established strong Coulomb drag between the Landau levels with an orbital quantum number 𝑁 = 0, we observe a Coulomb drag signal between the 𝑁 = 1 Landau levels under a suitable vertical displacement field. As the vertical displacement field increases further, the Coulomb drag signal between 𝑁 = 1 Landau levels weakens, and a Coulomb drag signal emerges between the 𝑁 = 0 and 𝑁 = 1 Landau levels. These findings suggest the important roles of the orbital index and the vertical displacement field in interlayer Coulomb interaction within the quantum Hall regime of coupled bilayer systems.

Landau levels↗

DOE OSTI2020

Anisotropic superconductivity mediated by ferroelectric fluctuations in cubic systems with spin-orbit coupling

Motivated by the experimental observation that superconductivity in bulk doped SrTiO 3 is enhanced as a putative ferroelectric quantum critical point (FE-QCP) is approached, we study the pairing instability of a cubic system in which electrons exchange low-energy ferroelectric fluctuations. Instead of the gradient coupling to the lattice distortion associated with ferroelectricity, we consider direct coupling between the electrons and the bosonic ferroelectric field that appears in the presence of spin-orbit coupling. Working in the weak-coupling regime, we find that the pairing interaction is dominated by the soft transverse optical (TO) mode, resulting in a Tc enhancement upon approaching the FE-QCP. Focusing on even-parity states, we find that although the s-wave state always wins, states with higher Cooper-pair angular momentum become close competitors as the TO mode softens. We show that the cubic anisotropy of the FE fluctuations mixes the s-wave and g-wave states, resulting in a characteristic anisotropy of the gap function. Here, the gap anisotropy behaves nonmonotonically as the FE-QCP is approached: upon decreasing the TO mode frequency, the gap anisotropy first changes sign and then increases in magnitude. We discuss the possible applications of our results to the superconducting state of SrTiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Ab initio prediction of rapid kinetics of Fe impurities in δ -Pu

Here, we study the formation energies of iron impurities in δ-Pu within spin–orbital-polarized density functional theory (SOP-DFT). The thermodynamic solubility limit of iron in δ-Pu is calculated, indicating low miscibility. We show that surprisingly, Fe impurities at equilibrium are almost equally likely to occupy octahedral interstitial sites or substitutional sites, with slight preference for the former. In contrast, we find the energy of the tetrahedral interstitial Fe to be nearly 1 eV higher than the octahedral one. We explore the energy landscape for Fe impurity hopping diffusion and conclude that Fe impurities in δ-Pu are divided into two populations: (i) Immobile substitutional Fe impurities and (ii) highly mobile interstitial Fe impurities. The latter, (ii), migrate between octahedral interstitial sites with an energy barrier of around 0.2 eV. The energy barrier for exchange between the two populations is calculated to exceed 0.7 eV. Finally, we discuss the role of magnetic order on the impurity energetics.

Atomic structure↗

DOE OSTI2021

Artificial intelligence “sees” split electrons

Chemical bonds between atoms are stabilized by the exchange-correlation (xc) energy, a quantum-mechanical effect in which “social distancing” by electrons lowers their electrostatic repulsion energy. Kohn-Sham density functional theory (DFT) states that the electron density determines this xc energy, but the density functional must be approximated. Furthermore, this is usually done by satisfying exact constraints of the exact functional (making the approximation predictive), by fitting to data (making it interpolative), or both. Two exact constraints—the ensemble-based piecewise linear variation of the total energy with respect to fractional electron number and fractional electron z-component of spin —require hard-to-control nonlocality. On page 1385 of this issue, Kirkpatrick et al. have taken a big step toward more accurate predictions for chemistry through the machine learning of molecular data plus the fractional charge and spin constraints, expressed as data that a machine can learn.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

NSUF Industry Engagement Meeting Summary

NSUF held its FY23 industry engagement committee (NIEC) meeting at EPRI in Charlotte, NC during September 26-27, 2023. Over 50 participants from 25 organizations joined the meeting in person or virtually. The Objectives of the meeting were to inform the industry about the NSUF program, to collect industry feedback, and to strengthen industry collaboration and partnerships. Invitees were encouraged to come prepared with questions for NSUF and to consider ways NSUF can be leveraged for the advancement of nuclear energy. The NIEC is one of the NSUF stakeholder communities that can provide input to NSUF and inform program decisions. For this meeting, NSUF partnered with EPRI, USNRC, GAIN, and the US nuclear energy industry to exchange information and provide feedback on topics within irradiation effects on nuclear fuels and materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2026

Stellarator Theory and Non-Axisymmetric Shaping (Final Technical Report)

Divertors are a critical concept for all magnetically confined fusion systems. The W7-X stellarator has an island divertor as do many of the privately funded stellarator reactor designs, but non-resonant divertors have many advantages, which are defined in the paper OSTI ID: 3021689, “Stellarators with enhanced tritium confinement and edge radiation control” and discussed in OSTI ID: 3021687, 3021688, 3021692, and 3021695. The three basic advantages are: (1) Resilience, the location at which the diverted plasma reaches the walls is insensitive to plasma conditions, unlike island divertors. (2) The width of the region at the plasma edge that flows into the divertor has a controllable width. It can be made sufficiently broad to avoid neutrals impending on the plasma from charge exchanging with high energy plasma particles. The resulting high energy neutrals erode the walls. (3) The controllable width and confinement of non-resonant divertors allow high-Z impurities to be added. The shortness of their confinement time limits their diffusion into the plasma interior. High-Z impurity radiation at the plasma edge seems the only way to sufficiently spread the outcoming power over the walls. The lack of experiments is a major impediment to application of non-resonant divertors, although the small experiment STAR_LITE is being built at Hampton University to study them.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Impact of Initialized Land Surface Temperature and Snowpack on Subseasonal to Seasonal Prediction Project, Phase I (LS4P-I): organization and experimental design

Subseasonal-to-seasonal (S2S) prediction, especially the prediction of extreme hydroclimate events such as droughts and floods, is not only scientifically challenging, but also has substantial societal impacts. Motivated by preliminary studies, the Global Energy and Water Exchanges (GEWEX)/Global Atmospheric System Study (GASS) has launched a new initiative called “Impact of Initialized Land Surface Temperature and Snowpack on Subseasonal to Seasonal Prediction” (LS4P) as the first international grass-roots effort to introduce spring land surface temperature (LST)/subsurface temperature (SUBT) anomalies over high mountain areas as a crucial factor that can lead to significant improvement in precipitation prediction through the remote effects of land–atmosphere interactions. LS4P focuses on process understanding and predictability, and hence it is different from, and complements, other international projects that focus on the operational S2S prediction. More than 40 groups worldwide have participated in this effort, including 21 Earth system models, 9 regional climate models, and 7 data groups.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

The Clean Energy Mortgage

Explore the source record for details and available documents.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

New efforts in improving numerical aspects of atmospheric physics parameterizations

This is an invited article for GEWEX Quarterly, the newsletter of the Global Energy and Water Exchanges (GEWEX) program which is a core project of the World Climate Research Programme (https://www.gewex.org/resources/gewex-news/). The article introduces recent research results and ongoing activities being carried out in a SciDAC project funded by DOE that focuses on identifying and addressing numerical issues in physics parameterizations in global atmospheric general circulation models.

global atmospheric model↗

DOE OSTI2023

Overview of International Activities in Hydrogen System Safety in IEA Hydrogen TCP Task 43

Safety and reliability have long been recognized as key issues for the development, commercialization, and implementation of new technologies and infrastructure, and hydrogen systems are no exception to this rule. Reliability engineering, quantitative risk assessment (QRA), and knowledge exchange each play a key role in proactive addressing safety - before problems happen - and help us learn from problems if they happen. Many international research activities are focusing on both reliability and risk assessment for hydrogen systems. However, the element of knowledge exchange is sometimes less visible. To support international collaboration and knowledge exchange, the International Energy Agency (IEA) convened a new Technology Collaboration Program, "Task 43: Safety and Regulatory Aspects of Emerging Large Scale Hydrogen Energy Applications" started in June 2022. Within Task 43, Subtask E focuses on Hydrogen Systems Safety. This paper discusses the structure of the Hydrogen Systems Safety subtask and the aligned activities and introduces opportunities for future work.

HYDROGEN↗

DOE OSTI2020

Molten Chloride Thermophysical Properties, Chemical Optimization, and Purification

Next-generation concentrating solar power (CSP) technology requires high-temperature heat-transfer fluids and thermal energy storage that can operate in the temperature range of 500°–720°C. This high temperature demands a new chemistry for the heat-transfer fluids that must have high-temperature thermal and chemical stabilities, high energy density, and low corrosion rate on metallic materials used in the heat exchangers, piping, and thermal energy storage tanks. A ternary MgCl 2 -KCl-NaCl chloride-salt system has been proposed to achieve such goals, given its high-temperature thermal stability. The chloride-salt-based systems have been used by the metallurgy industry as the electrolyte to electrolytically extract metallic magnesium. They have also attracted attentions from the nuclear industry for developing the molten salt fast reactors that can operate at close to atmospheric pressure and at higher temperature than traditional light-water reactors. However, the corrosion properties of the ternary salt are not well known. The corrosion mechanism is believed to be correlated to the presence of MgOHCl impurity at the operation temperature. MgOHCl is fundamentally caused by the hygroscopic nature of the MgCl 2 component. Therefore, the first key objective of this project is to understand the nature of the corrosiveness of the ternary chloride-salt system and its prevention by designing new lab-scale purification processes. Because of its importance, a working group called the Chloride Salt Collective across multiple U.S. Department of Energy national laboratories is established to gain experimental agreement on the corrosion behaviors. In addition, water generation during salt dehydration could lead to highly corrosive HCl/water mixture via a hydrolysis process between water and anhydrous MgCl 2 or MgCl 2 hydrates. MgOHCl will eventually be converted to MgO particulates regardless of the chemical path chosen (i.e., by thermal decomposition, chemical purification with an active metal, or electrochemical purification utilizing the reduction power of electron flows). Large MgO particles with high hardness can wear out bearing and bushing and even clog the delicate channels in the primary heat exchanger. Because of this, a second objective is to understand the chemistry behind salt purification and transfer the scientific understanding to a set of engineering know-how for large-scale salt melter design. Because there is limited information on the thermophysical properties and the sensitivity of these properties around the targeted salt composition, a third objective is to measure thermophysical properties relevant to system and component design and support Topic 1 Liquid Pathway development. For example, composition shift due to salt reaction with water can be a potential issue because it can lead to changes of thermophysical properties, such as (1) melting point (or freeze point), which can jeopardize safe operation of the supercritical CO 2 power cycle proposed for next-generation CSP, and (2) heat capacity and density, which can decrease the overall power-generation capability of the plants. The value of the thermal conductivity of the selected salt composition is also a critical criterion for the solar receiver design.

14 SOLAR ENERGY↗

DOE OSTI2025

SOLEDGE3X full vessel plasma boundary simulations of ITER non-active phase plasmas

The onset of detachment in the ITER machine is analyzed in this work through the help of 2D-axisymmetric boundary plasma simulations with the SOLEDGE3X-EIRENE code, which features a numerical domain for the plasma solver extending up to the first wall. The plasma boundary is computed in scenarios from the first non-active phase of ITER, in pure H and at 20 MW. This set of simulations is used in two aspects: first, to study the plasma detachment in the divertor, and second, the plasma conditions, fluxes, and beryllium erosion at the first wall. Here, the code results are also compared to those obtained with the well-established SOLPS-ITER code, which includes a plasma numerical domain only covering the main SOL. Results show an increase in the SOL width λ q with increasing density, and a detailed analysis is carried out, for the first time, on each of the different plasma-neutral interactions in the code’s physics model in EIRENE. The gross beryllium erosion rates of first wall panels are estimated from 2D simulations, with the aim of assessing their sensitivity to two parameters: the divertor density regime, and the presence of density shoulders in the far-SOL formed by enhanced perpendicular transport at this location. The erosion contributions from neutrals and ions are considered in each case, and the charge-exchange atoms fluxes and energy distributions are provided, highlighting the two atom populations (cold and charge-exchange).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗