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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Genetic algorithm-based optimisation of the few-group structure for lead fast reactors analysis

The optimal choice of the few-group structure for full-core transient analyses is still an open issue in reactor physics, especially for fast system like the lead fast reactor. One possible approach to select the group boundaries is represented by heuristic search algorithms, such as evolutionary ones. In this paper, a genetic algorithm coupled with the SIMMER code is employed to determine optimized six-group boundaries for the analysis of the ALFRED reactor. The Serpent Monte Carlo code is adopted to produce both the fine-group cross section library and the fine-group flux, used as a figure of merit to drive the genetic optimisation. The results show that the algorithm is indeed able to find satisfactory solutions that comply with the set objectives and can be reasonably interpreted in light of the underlying physics of the considered core. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Model Inputs, Outputs, and Scripts associated with: “Spatial microbial respiration variations in the hyporheic zones within the Columbia River Basin”

This data package is associated with the publication “Spatial microbial respiration variations in the hyporheic zones within the Columbia River Basin” published in the Journal of Geophysical Research: Biogeosciences (Son et al. 2022) available at doi: 10.1029/2021JG006654. This data package includes the key model inputs/outputs of the river corridor model for the Columbia River Basin (CRB) and the model source codes, which were used in the manuscript. The model is a carbon-nitrogen-coupled river corridor model (RCM), and the model is used to quantify hyporheic zone (HZ) aerobic and anaerobic respiration at the NHDPLUS stream reach scales. The RCM used in this study combines empirical substrate models derived from observations and three microbially driven reactions to compute respiration of the HZ for each National Hydrography Dataset (NHD) reach within the CRB. The reactions in HZs of each NHD reach include anaerobic respiration and two-step anaerobic respiration via denitrification. Our HZ respiration estimates are limited to the lotic (or flowing) stream/river systems, and do not account for the respiration process in water column. Note that the RCM only simulates the HZ’s contribution to the dissolved carbon dioxide (CO2) concentrations in the streams, and the CO2 emissions to the atmosphere are not modelled. The model computes at hourly timesteps because of the fast reaction rates. The key input data of the model are exchange flux, residence time, and stream solute (dissolved organic carbon (DOC), dissolved oxygen (DO), and nitrate concentrations). These inputs are constant over time and represent long-term averaged values.This modeling framework successfully quantified HZ respiration components over multiple scales. It revealed key mechanisms driving the spatial variation of HZ aerobic and anaerobic respiration in reaches with varying hydrologic and substrate conditions. Thus, this modeling study offers a testing hypothesis in different river system (e.g., climate and biomes) for the HZ respiration processes, and can be used as a sampling design tool for large-scale HZ experimental studies.This dataset contains five folders: (1) model_inputs, (2) model_outputs, (3) Rscripts, (4) figures, and (5) model_codes. It also contains a readme, file level metadata (FLMD), and data dictionary (dd). Please see the FLMD for a list of all the files contained in this data package and descriptions for each. The model_inputs folder contains the model inputs used to drive the model simulations. The model_outputs folder contains key model output files from the river corridor model. The Rscripts folder contains the Rscripts for pre- and post- processing model results. The figures folder contains the raw figures associated with the manuscript. The model_codes folder includes key model source codes/input files. All files are .jpg, .jpeg, .out, .e, .od, .dat, .sub, .F90, .0, .R, .sbx, .cpg, .sbn, .shx, .shp, .dbf, .prj, .tfw, .tif, .xml, .pdf, or .csv.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Evaluation of liquid cloud albedo susceptibility in E3SM using coupled eastern North Atlantic surface and satellite retrievals

The impact of aerosol number concentration on cloud albedo is a persistent source of spread in global climate predictions due to multi-scale, interactive atmospheric processes that remain difficult to quantify. We use 5 years of geostationary satellite and surface retrievals at the US Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) eastern North Atlantic (ENA) site in the Azores to evaluate the representation of liquid cloud albedo susceptibility for overcast cloud scenes in the DOE Energy Exascale Earth System Model version 1 (E3SMv1) and provide possible reasons for model–observation discrepancies. The overall distribution of surface 0.2 % CCN concentration values is reasonably simulated, but simulated liquid water path (LWP) is lower than observed and layer mean droplet concentration (N d ) comparisons are highly variable depending on the N d retrieval technique. E3SMv1's cloud albedo is greater than observed for given LWP and N d values due to a lower cloud effective radius than observed. However, the simulated albedo response to N d is suppressed due to a correlation between the solar zenith angle (SZA) and N d created by the seasonal cycle that is not observed. Controlling for this effect by examining the cloud optical depth (COD) shows that E3SMv1's COD response to CCN concentration is greater than observed. For surface-based retrievals, this is only true after controlling for cloud adiabaticity because E3SMv1's adiabaticities are much lower than observed. Assuming a constant adiabaticity in surface retrievals as done in top-of-atmosphere (TOA) retrievals narrows the retrieved ln N d distribution, which increases the cloud albedo sensitivity to ln N d to match the TOA sensitivity. The greater sensitivity of COD to CCN is caused by a greater Twomey effect in which the sensitivity of N d to CCN is greater than observed for TOA-retrieved N d , and once model–observation cloud adiabaticity differences are removed, this is also true for surface-retrieved N d . The LWP response to N d in E3SMv1 is overall negative as observed. Despite reproducing the observed LWP–N d relationship, observed clouds become much more adiabatic as N d increases, while E3SMv1 clouds do not, associated with more heavily precipitating clouds that are partially but not completely caused by deeper clouds and weaker inversions in E3SMv1. These cloud property differences indicate that the negative LWP–N d relationship is likely not caused by the same mechanisms in E3SMv1 and observations. The negative simulated LWP response also fails to mute the excessively strong Twomey effect, highlighting potentially important confounding factor effects that likely render the LWP–N d relationship non-causal. N d retrieval scales and assumptions, particularly related to cloud adiabaticity, contribute to substantial spreads in the model–observation comparisons, though enough consistency exists to suggest that aerosol activation, drizzle, and entrainment processes are critical areas to focus E3SMv1 development for improving the fidelity of aerosol–cloud interactions in E3SM.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Skyrmion lattice creep at ultra-low current densities

Abstract Magnetic skyrmions are well-suited for encoding information because they are nano-sized, topologically stable, and only require ultra-low critical current densities j c to depin from the underlying atomic lattice. Above j c skyrmions exhibit well-controlled motion, making them prime candidates for race-track memories. In thin films thermally-activated creep motion of isolated skyrmions was observed below j c as predicted by theory. Uncontrolled skyrmion motion is detrimental for race-track memories and is not fully understood. Notably, the creep of skyrmion lattices in bulk materials remains to be explored. Here we show using resonant ultrasound spectroscopy—a probe highly sensitive to the coupling between skyrmion and atomic lattices—that in the prototypical skyrmion lattice material MnSi depinning occurs at $${j}_{c}^{* }$$ j c * that is only 4 percent of j c . Our experiments are in excellent agreement with Anderson-Kim theory for creep and allow us to reveal a new dynamic regime at ultra-low current densities characterized by thermally-activated skyrmion-lattice-creep with important consequences for applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Trends in spatial correlations, two-phase coexistence, and criticality in a class of type-2 Schloegl models for autocatalysis

A class of type-2 Schloegl models is considered for particles on a square lattice with variable-range cooperativity. These models involve: (i) spontaneous particle annihilation at rate p; (ii) autocatalytic particle creation at unoccupied sites (i, j) with n ⩾ 2 particles within a specified neighborhood, Ω 𝑁 (i, j), of sites at rate $k_n$ = $\frac{^{(^n_2)}}{_{(^N_2)}}$ = $\frac{n{(n-1)}}{_{N(N-1)}}$; and (iii) possible spontaneous particle creation at unoccupied sites at “small” rate ɛ ⩾ 0. In some cases, Ω 𝑁 just includes all symmetry-equivalent sites at a single specific distance 𝑑 (in units of lattice constants) from the unoccupied site, e.g., 𝑑 = 1 (nearest-neighbor sites) where 𝑁 = 4, or 𝑑 = √5 (or √13 or…) where 𝑁 = 8. In other cases, Ω 𝑁 includes sites multiple distances from the unoccupied site, e.g., 𝑑 = {1,√2}, where 𝑁 = 8. Kinetic Monte Carlo (KMC) simulation reveals that these models exhibit a nonequilibrium discontinuous phase transition between high- and low-density states below a critical point, ɛ < ɛ c , with generic two-phase coexistence (2PC) at least for smaller 𝑁. With some exceptions, there is an approach toward mean-field behavior with increasing 𝑁 (so the regime of generic 2PC shrinks, and ɛ c approaches the mean-field value of 1/27). Additional insight into trends is provided by analysis of the exact master equations for the models via hierarchical truncation. These truncations utilize suitably tailored pair approximations which reflect the dominant nonequilibrium spatial correlations. These correlations in turn are shown to reflect the details of the autocatalytic particle creation process. For spatially heterogeneous states, the truncations produce coupled sets of lattice differential equations (LDE) which can describe orientation-dependent propagation of an interface between high- and low-density steady states for ɛ < ɛ c . Pair approximation values of 𝑝 = 𝑝 eq where the interface is stationary, and its orientation-dependence, are in semiquantitative agreement with KMC results. In conclusion, this comparison accounts for propagation failure in the LDE which complicates interpretation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Insights of Boundary Layer Turbulence Over the Complex Terrain of Central Himalaya from GVAX Field Campaign

Limited observations hinder understanding of turbulent characteristics in mountainous terrain resulting from heating or cooling of slopes, wind, vertical motions, and heat or moisture advection, which disperse aerosols and other pollutants over the region. In this study, the 1290 MHz radar wind profiler data are utilized to compute the boundary layer height (BLH), the refractive index structure constant (C n 2 ), and the energy dissipation rate (ε) over the central Himalayan site for the period of November 2011 to March 2012, from the intense Ganges Valley Aerosol Experiment (GVAX) field measurements. The radar wind profiler (RWP) based estimation of BLH and ε is validated against the radiosonde, representing the effectiveness of the datasets for further investigation. The strong seasonal variation of log C n 2 and log ε, with average values of ≈ -12 m -2/3 and -2 m 2 s -3 , respectively, is associated with the mountain-induced local circulations and stability in the atmospheric boundary layer. The weak stratification during weak flow is found to be responsible for deep mixing, particularly in the nocturnal boundary layer in spring. Furthermore, the level of cloud cover significantly impacts the strength of turbulence, with the highest cloud cover resulting in a substantial increase in log C n 2 (approximately -11 m -2/3 ) due to intense updraft and downdraft motions compared to clear skies. Additionally, the distribution of aerosol loading across the site, coupled with the behavior of BLH, atmospheric stability, and orographic-induced circulations, implies distinctive seasonal mechanisms for transporting aerosols toward the mountains. This study offers valuable insights into the diurnal and seasonal patterns of turbulent mixing and the mechanisms behind the transport of pollutants through boundary layer processes over the region.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A sharp interface Lagrangian-Eulerian method for flexible-body fluid-structure interaction

This paper introduces a sharp-interface approach to simulating fluid-structure interaction (FSI) involving flexible bodies described by general nonlinear material models and across a broad range of mass density ratios. This new flexible-body immersed Lagrangian-Eulerian (ILE) scheme extends our prior work on integrating partitioned and immersed approaches to rigid-body FSI. Our numerical approach incorporates the geometrical and domain solution flexibility of the immersed boundary (IB) method with an accuracy comparable to body-fitted approaches that sharply resolve flows and stresses up to the fluid-structure interface. Unlike many IB methods, our ILE formulation uses distinct momentum equations for the fluid and solid subregions with a Dirichlet-Neumann coupling strategy that connects fluid and solid subproblems through simple interface conditions. As in earlier work, we use approximate Lagrange multiplier forces to treat the kinematic interface conditions along the fluid-structure interface. This penalty approach simplifies the linear solvers needed by our formulation by introducing two representations of the fluid-structure interface, one that moves with the fluid and another that moves with the structure, that are connected by stiff springs. This approach also enables the use of multi-rate time stepping, which allows us to use different time step sizes for the fluid and structure subproblems. Our fluid solver relies on an immersed interface method (IIM) for discrete surfaces to impose stress jump conditions along complex interfaces while enabling the use of fast structured-grid solvers for the incompressible Navier-Stokes equations. The dynamics of the volumetric structural mesh are determined using a standard finite element approach to large-deformation nonlinear elasticity via a nearly incompressible solid mechanics formulation. This formulation also readily accommodates compressible structures with a constant total volume, and it can handle fully compressible solid structures for cases in which at least part of the solid boundary does not contact the incompressible fluid. Selected grid convergence studies demonstrate second-order convergence in volume conservation and in the pointwise discrepancies between corresponding positions of the two interface representations as well as between first and second-order convergence in the structural displacements. The time stepping scheme is also demonstrated to yield second-order convergence. To assess and validate the robustness and accuracy of the new algorithm, comparisons are made with computational and experimental FSI benchmarks. Test cases include both smooth and sharp geometries in various flow conditions. Furthermore, we also demonstrate the capabilities of this methodology by applying it to model the transport and capture of a geometrically realistic, deformable blood clot in an inferior vena cava filter.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Deployment of Dynamic Neural Network Optimization to Minimize Heat Rate During Ramping for Coal Power Plants (Final Technical Report)

Much success was achieved throughout the course of this project. A successful implementation of Dynamic Neural Network Optimization (D-NNO) was coupled with Adaptive Predictive Controls (APC) and a novel hardware installation comprised of an advanced sensor network (ASN) measuring mass-weighted averages of flue gas constituents above the horizontal superheater of a coal-fired utility boiler. From 2019 through 2023 (including an extension due to COVID delays), the team was able to prototype, evaluate, deploy, iterate, and ultimately finalize an advanced closed-loop control D-NNO system which demonstrated the ability to: •improve unit efficiency ~2.0% relative to unoptimized operation (represented as total fuel fired per MWh generated) •improve unit NOx emission rates 10%+ beyond static optimization baselines •improve unit temperature stability as much as 58% and on average 12% •improve operating load stability as much as 35% The culmination of this project has generated an advanced methodology of deploying specially designed recurrent neural networks (long short-term memory, gated recurrent unit, encoder-decoder networks, transformers, etc.), customized trajectory planning and closed-loop optimization modules capable of adapting to live electric grid responses and demands, self-tuning and adaptive expert controls constantly adjusting prediction parameters to real-time unit behavior, and a hardware/software package able to reliably calculate net unit heat rate (NUHR) in real-time using flue gas constituents, machine learning, and known combustion relationships. Through this real-time NUHR value, immediate feedback on system adjustments relative to operating efficiency was available, allowing for rapid improvements to system performance. In addition to development and deployment of the advanced D-NNO system, the approach methodology has been readily commercialized through the project platform Griffin Open Systems, LLC, the D-NNO software platform host. Similar methodologies to those developed by this project have already been deployed at 5 other units across the United States, with another 6 implementations scheduled, and more expected. Over the course of the project, multiple academic papers were submitted and accepted for publication within esteemed academic journals, and PhD students were trained and graduated, as well as undergraduate students becoming involved and participating to project objectives.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Kinetics Measurements in Resistive Electrolytes Using Ring-Disk Electrode: Ring as Current “Shield” Enables Uniform Disk Current Distribution

Rotating disk electrodes are commonly used for electrochemical kinetics measurements. A major disadvantage of these types of electrodes is their nonuniform secondary current distribution, especially when performing electroanalytical measurements in resistive electrolytes. Such nonuniform current distribution can render the values of kinetics constants extracted from the disk electrode to be highly inaccurate. Furthermore, one emerging class of electrolytes that suffer from low ionic conductivities is deep eutectic solvents (DES). DES are a promising class of electrolytes for various emerging applications; however, due to their resistive nature, the secondary current distribution when using them is typically highly nonuniform. For example, the Wagner number when measuring Cu²⁺/Cu⁺ kinetics in choline chloride–ethylene glycol DES (1:4 molar ratio of ChCl:EG) is very low (<0.1), indicating highly nonuniform current distribution over the disk electrode. We show here that the Cu²⁺/Cu⁺ exchange current density measured using disk electrodes is very inaccurate due to the aforementioned nonuniform current distribution. To obtain uniform disk current distribution, we employ here a coplanar concentric rotating ring-disk electrode (RRDE), where the ring serves the function of a current “shield.” Specifically, we show using modeling that the ring minimizes the current distribution nonuniformity at the disk by effectively shielding the disk against current spikes near the disk edge. This enables improved precision in electrode kinetics measurements for the Cu²⁺/Cu⁺ couple in resistive DES. To enable broad applicability of this technique, an analytical expression based on the Wagner number is integrated into an iterative algorithm to help users identify ring conditions to achieve uniform current distribution and thus improved electroanalytics at the disk.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

A buoyancy–shear–drag–scalar-based turbulence model for power-law acceleration-driven Rayleigh–Taylor, reshocked Richtmyer–Meshkov, and Kelvin–Helmholtz mixing

A previously developed phenomenological turbulence model for Rayleigh–Taylor, reshocked Richtmyer–Meshkov, and Kelvin–Helmholtz instability-induced mixing based on a general buoyancy–shear–drag model [O. Schilling, “A buoyancy–shear–drag-based turbulence model for Rayleigh–Taylor, reshocked Richtmyer–Meshkov, and Kelvin–Helmholtz mixing,” Physica D 402, 132238 (2020)] is extended to include active or passive scalar mixing and power-law acceleration-driven Rayleigh–Taylor mixing. The buoyancy–shear–drag equations are coupled to a scalar variance equation that is used to define the molecular mixing parameter θ m , and when the scalar is active, modifies the Rayleigh–Taylor and Kelvin–Helmholtz mixing layer growth parameters to depend on the asymptotic value of this parameter, θ mol . Here, the scalar variance equation is closed by algebraically or differentially modeling the scalar variance dissipation rate. Nonlinear analytical solutions of the model are obtained in the total and separate bubble and spike mixing layer width formulations with the algebraic scalar variance dissipation rate for each instability, which are then used to calibrate the mechanical and scalar equation coefficients to predict specific values of physical observables and molecular mixing parameters. Surrogate mechanical and scalar turbulent fields can be constructed by multiplying a presumed self-similar spatial profile by appropriate functions of the width and its time derivative, and of the scalar obtained by solving the ordinary differential model equations. The explicit modeling and solution of turbulent transport equations are not required. The bubble and spike mixing layer width and scalar variance equations are then solved numerically for constant-acceleration Rayleigh–Taylor, impulsively reshocked Richtmyer–Meshkov, and Kelvin–Helmholtz mixing, confirming that the prescribed level of molecular mixing is correctly predicted and illustrating the spatiotemporal evolution of the scalar fields.

Buoyancy–drag↗
DOE OSTI2020

Limiting Retained Austenite Decomposition in Quenched and Tempered Steels: Influences of Rapid Tempering and Silicon

Tempering reactions are critical to microstructure and property control in martensitic steels. Here, retained austenite decomposition and cementite precipitation are monitored using Mössbauer spectroscopy in 4340 and 300-M steel under conventional and rapid tempering conditions. Tempering times are compared at a constant tempered hardness by increasing tempering temperatures associated with short time conditions to achieve equivalent matrix softening to that of longer tempering times. Time-temperature combinations that provide equivalent tempered hardness generated microstructures with similar dislocation densities and cementite precipitation fractions; these mechanisms are controlled by self-diffusion. However, systematic differences in retained austenite content were observed at a given degree of softening, where shorter tempering times exhibited higher levels of retained austenite compared to more conventional conditions. At low temperatures, the differences in retained austenite preservation between explored time-temperature conditions are attributed to corresponding differences in carbon diffusion distance (in austenite), the controlling diffusional process of retained austenite decomposition. At higher temperatures, retained austenite decomposition exhibits C-curve kinetic behavior in 4340. Thus, reduced thermodynamic driving force for cementite and ferrite formation at higher temperature is believed to play a role in restricting retained austenite decomposition within some short-time, high temperature tempering regimes. The addition of silicon pushes cementite precipitation and retained austenite decomposition to higher temperatures, although retained austenite decomposition is suppressed to a greater extent than cementite precipitation. Potential is illustrated for coupling rapid tempering with silicon alloying to produce appreciably tempered martensite (~490 HV) with relatively less retained austenite decomposition compared to conventional tempering conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Kinetic studies of excited singlet oxygen atom O( 1 D) reactions with ethanol

In this work, themultichannel reaction of excited singlet oxygen atom with ethanol, O( 1 D) + C 2 H 5 OH (1), was studied in a photolysis flow reactor coupled with mid-infrared Faraday rotation spectroscopy (FRS) and UV-IR direct absorption spectroscopy (DAS) at 297 K with reactor pressures of 60, 120, and 150 Torr (bath He). The excited singlet oxygen atom was generated through the photolysis of O 3 at 266 nm. The photon flux and O( 1 D) concentrations were determined by in situ actinometry based on O 3 depletion. Temporal profiles of OH and H 2 O were monitored via DAS signals at ca. 3568.62 and 3568.29 cm –1 , while temporal profiles of HO 2 were measured via FRS signals at ca. 1396.90 cm –1 . The branching ratios of the target reaction (1) were determined by fitting temporal profiles to simulations from an in-house reaction mechanism. Two major reaction channels were identified as CH 3 CHOH + OH and CH 3 O + CH 2 OH, and their branching ratios were determined as 0.46 ± 0.12 and 0.42 ± 0.11, respectively. A specific HO 2 + RO 2 reaction between HO 2 and O 2 CH 2 CH 2 OH (β-RO 2 ) at the low-temperature range is estimated in this work as HO 2 + O 2 CH 2 CH 2 OH → products with a rate constant of 7 × 10 –12 cm 3 molecule –1 s –1 .

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

Mechanical and Thermal Properties for Uranium and U–6Nb Alloy from First-Principles Theory

Elasticity, lattice dynamics, and thermal expansion for uranium and U–6Nb alloy (elastic moduli) are calculated from density functional theory that is extended to include orbital polarization (DFT+OP). Introducing 12.5 at.% of niobium, substitutionally, in uranium softens all the cii elastic moduli, resulting in a significantly softer shear modulus (G). Combined with a nearly invariant bulk modulus (B), the quotient B/G increases dramatically for U–6Nb, suggesting a more ductile material. Lattice dynamics from a harmonic model coupled with a DFT+OP electronic structure is applied for α uranium, and the obtained phonon density of states compares well with inelastic neutron-scattering measurements. The Debye temperature associated with the lattice dynamics falls within the range of experimentally observed Debye temperatures and it also validates our quasi-harmonic (QH) phonon model. The QH Debye–Grüneisen phonon method is combined with a DFT+OP electronic structure and used to explore the anisotropic thermal expansion in α uranium. The anomalous negative thermal expansion (contraction) of the b lattice parameter of the α-phase orthorhombic cell is relatively well reproduced from a free-energy model consisting of QH-phonon and DFT+OP electronic structure contributions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Experimental Combustion and Flame Characterization of a Chemical Looping-Based Oxidative Dehydrogenation Byproduct Fuel Mixture Containing High CO2 Dilution

Abstract This study investigates the combustion performance of a CO2-rich fuel mixture containing ethane and methane as active species using a constant volume combustion chamber. This fuel is obtained as a byproduct of a chemical looping-based oxidative dehydrogenation (Cl-ODH) process ethylene production. The byproduct gas mixture has 40.79% CO2, 39.49% ethane, and 4.88% methane by weight with other minor compounds. Using this fuel for energy extraction would improve the process efficiency of the ethane to ethylene conversion. After initial combustion modeling, the gas fuel mixture was reduced to just the major species: CO2, ethane, and methane. The mixture was then tested for flammability limits and combustion performance under spark-ignition conditions. Effects of ambient conditions like temperatures between 300 and 400 K with initial pressures from 1 to 10 bar were tested. The effects of stoichiometry were tested to understand flame velocities and heat release. The fuel mixture showed an overall reduced flame velocity compared to gasoline. Instability in combustion was believed to be caused by the dissociation of ethane under elevated conditions. At higher pressures, the flame produces lower cumulative heat release. Simulations were also performed using a model tuned to replicate the operations of the combustion chamber used in the experiments. Heat release and unburnt fuel mass data were calculated to identify the discrepancies in the combustion completeness at elevated pressures. The effects of CO2 quenching the flame coupled with the increased dissociation of the fuel species can lead to up to more than 75% of the fuel mixture being unburnt. Data from this study were used to modify a small-scale spark-ignition engine to use this fuel and produce usable energy.

Energy & Fuels↗
DOE OSTI2020

Spatial decomposition of magnetic anisotropy in magnets: Application to doped Fe 16 N 2

We propose a scheme of decomposition of the total relativistic energy in solids to intra- and interatomic contributions. The method is based on a site variation of such fundamental constant as the speed of light. As a practical illustration of the method, we tested such decomposition in the case of a spin-orbit interaction variation for the decomposition of the magnetic anisotropy energy (MAE) in CoPt. We further studied the α" - Fe 16 N 2 magnet doped by Bi, Sb, Co, and Pt atoms. It was found that the addition of Pt atoms can enhance the MAE by as much as five times while Bi and Sb substitutions double the total MAE. Using the proposed technique, we demonstrate the spatial distribution of these enhancements. Our studies also suggest that Sb, Pt, and Co substitutions could be synthesized by experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Evidence of cryptic methane cycling and non-methanogenic methylamine consumption in the sulfate-reducing zone of sediment in the Santa Barbara Basin, California

The recently discovered cryptic methane cycle in the sulfate-reducing zone of marine and wetland sediment couples methylotrophic methanogenesis to anaerobic oxidation of methane (AOM). Here we present evidence of cryptic methane cycling activity within the upper regions of the sulfate-reducing zone, along a depth transect within the Santa Barbara Basin, off the coast of California, USA. The top 0–20 cm of sediment from each station was subjected to geochemical analyses and radiotracer incubations using 35 S–SO$^{2-}_{4}$, 14 C–mono-methylamine, and 14 C–CH 4 to find evidence of cryptic methane cycling. Methane concentrations were consistently low (3 to 16 µM) across the depth transect, despite AOM rates increasing with decreasing water depth (from max 0.05 nmol cm -3 d -1 at the deepest station to max 1.8 nmol cm -3 d -1 at the shallowest station). Porewater sulfate concentrations remained high (23 to 29 mM), despite the detection of sulfate reduction activity from 35 S–SO$^{2-}_{4}$ incubations with rates up to 134 nmol cm -3 d -1 . Metabolomic analysis showed that substrates for methanogenesis (i.e., acetate, methanol and methylamines) were mostly below the detection limit in the porewater, but some samples from the 1–2 cm depth section showed non-quantifiable evidence of these substrates, indicating their rapid turnover. Estimated methanogenesis from mono-methylamine ranged from 0.2 to 0.5 nmol cm -3 d -1 . Discrepancies between the rate constants (k) of methanogenesis (from 14 C–mono-methylamine) and AOM (from either 14 C–mono-methylamine-derived 14 C–CH 4 or from directly injected 14 C–CH 4 ) suggest the activity of a separate, concurrent metabolic process directly metabolizing mono-methylamine to inorganic carbon. We conclude that the results presented in this work show strong evidence of cryptic methane cycling occurring within the top 20 cm of sediment in the Santa Barbara Basin. The rapid cycling of carbon between methanogenesis and methanotropy likely prevents major build-up of methane in the sulfate-reducing zone. Furthermore, our data suggest that methylamine is utilized by both methanogenic archaea capable of methylotrophic methanogenesis and non-methanogenic microbial groups. We hypothesize that sulfate reduction is responsible for the additional methylamine turnover, but further investigation is needed to elucidate this metabolic activity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Chemical bonding and Born charge in 1T-HfS 2

We combine infrared absorption and Raman scattering spectroscopies to explore the properties of the heavy transition metal dichalcogenide 1T-HfS 2 . We employ the LO–TO splitting of the E u vibrational mode along with a reevaluation of mode mass, unit cell volume, and dielectric constant to reveal the Born effective charge. We find $Z$$^{*}_{B}$ = 5.3e, in excellent agreement with complementary first-principles calculations. In addition to resolving the controversy over the nature of chemical bonding in this system, we decompose Born charge into polarizability and local charge. We find α = 5.07 Å 3 and Z* = 5.2e, respectively. Polar displacement-induced charge transfer from sulfur p to hafnium d is responsible for the enhanced Born charge compared to the nominal 4+ in hafnium. 1T-HfS 2 is thus an ionic crystal with strong and dynamic covalent effects. Taken together, our work places the vibrational properties of 1T-HfS 2 on a firm foundation and opens the door to understanding the properties of tubes and sheets.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Extraction of low-energy constants of single- and double-β decays from lattice QCD: A sensitivity analysis

Lattice quantum chromodynamics (LQCD) has the promise of constraining low-energy constants (LECs) of nuclear effective field theories (EFTs) from first-principles calculations that incorporate the dynamics of quarks and gluons. Given the Euclidean and finite-volume nature of LQCD outputs, complex mappings are developed in recent years to obtain the Minkowski and infinite-volume counterparts of LQCD observables. In particular, as LQCD is moving toward computing a set of important few-nucleon matrix elements at the physical values of the quark masses, it is important to investigate whether the anticipated precision of LQCD spectra and matrix elements will be sufficient to guarantee tighter constraints on the relevant LECs than those already obtained from phenomenology, considering the nontrivial mappings involved. With a focus on the leading-order LECs of the pionless EFT, L 1,A and $g$$^{NN}_{v}$, which parametrize, respectively, the strength of the isovector axial two-body current in a single-β decay (and other related processes such pp fusion), and of the isotensor contact two-body operator in the neutrinoless double-β decay within the light neutrino exchange scenario, the expected uncertainty on future extractions of L 1,A and $g$$^{NN}_{v}$ are examined using synthetic data at the physical values of the quark masses. It is observed that achieving small uncertainties in L 1,A will be challenging, and (sub)percent-level precision in the two-nucleon spectra and matrix elements is essential in reducing the uncertainty on this LEC compared to the existing constraints. On the other hand, the short-distance coupling of the neutrinoless double-β decay, $g$$^{NN}_{v}$, is shown to be less sensitive to uncertainties on both LQCD energies and the matrix element, and can likely be constrained with percent-level precision in the upcoming LQCD calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗