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DOE OSTI2023

Engineering Relaxor Behavior in (BaTiO 3 ) n /(SrTiO 3 ) n Superlattices

Complex-oxide superlattices provide a pathway to numerous emergent phenomena because of the juxtaposition of disparate properties and the strong interfacial interactions in these unit-cell-precise structures. This is particularly true in superlattices of ferroelectric and dielectric materials, wherein new forms of ferroelectricity, exotic dipolar textures, and distinctive domain structures can be produced. Here, in this study, relaxor-like behavior, typically associated with the chemical inhomogeneity and complexity of solid solutions, is observed in (BaTiO 3 ) n /(SrTiO 3 ) n (n = 4–20 unit cells) superlattices. Dielectric studies and subsequent Vogel–Fulcher analysis show significant frequency dispersion of the dielectric maximum across a range of periodicities, with enhanced dielectric constant and more robust relaxor behavior for smaller period n. Bond-valence molecular-dynamics simulations predict the relaxor-like behavior observed experimentally, and interpretations of the polar patterns via 2D discrete-wavelet transforms in shorter-period superlattices suggest that the relaxor behavior arises from shape variations of the dipolar configurations, in contrast to frozen antipolar stripe domains in longer-period superlattices (n = 16). Moreover, the size and shape of the dipolar configurations are tuned by superlattice periodicity, thus providing a definitive design strategy to use superlattice layering to create relaxor-like behavior which may expand the ability to control desired properties in these complex systems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Experimental test of model predictive control in a variable air volume system

Model predictive control (MPC) has been widely studied as a promising approach for improving energy efficiency and operational flexibility in buildings, yet its real-world performance for commercial variable air volume (VAV) systems remains insufficiently characterized. In particular, the impacts of model mismatch on control robustness, real-time computational burden, and device-level operation are rarely evaluated using long-term field data. Here, this study presents a comprehensive experimental evaluation of MPC applied to a full-scale VAV system in Oak Ridge National Laboratory’s Flexible Research Platform-2 building with constant cooling/heating temperature setpoints and no occupancy. The study offers three key advantages over existing work: (1) it uses a representative building in a full-scale experimental test, capturing realistic system dynamics and complexity; (2) it evaluates a relatively sophisticated MPC formulation using two different optimization solvers (Gurobi and PSO), fully accounting for computational complexity and methodological diversity; and (3) it systematically assesses potential negative impacts on various building devices, benchmark against a well-established baseline, ASHRAE Guideline 36 (G36). To isolate zone- and air-handling-unit–level supervisory control effects, the supply fan was operated with a fixed static pressure setpoint under all strategies, and the trim-and-response static pressure reset in G36 was not enabled. Results show that MPC maintained thermal comfort while improving energy efficiency. Abrupt solar radiation variations degraded performance. Computation times ranged from ∼1 s (Gurobi) to ∼ 70 s (PSO). Compared with G36, MPC achieves 33% energy savings and reduces median reheat coil output by approximately a factor of 5–10 for a representative cooling day under matched weather conditions. However, it increases the maximum discomfort deviation from 0.5 to 1°C and results in a 32% increase in staging frequency. In addition, PSO-based MPC introduced damper oscillations, also affecting actuator longevity.

ASHRAE guideline 36↗

DOE OSTI2023

Causal interaction in high frequency turbulence at the biosphere–atmosphere interface: Structure–function coupling

At the biosphere–atmosphere interface, nonlinear interdependencies among components of an ecohydrological complex system can be inferred using multivariate high frequency time series observations. Information flow among these interacting variables allows us to represent the causal dependencies in the form of a directed acyclic graph (DAG). Here, we use high frequency multivariate data at 10 Hz from an eddy covariance instrument located at 25 m above agricultural land in the Midwestern US to quantify the evolutionary dynamics of this complex system using a sequence of DAGs by examining the structural dependency of information flow and the associated functional response. We investigate whether functional differences correspond to structural differences or if there are no functional variations despite the structural differences. We base our analysis on the hypothesis that causal dependencies are instigated through information flow, and the resulting interactions sustain the dynamics and its functionality. To test our hypothesis, we build upon causal structure analysis in the companion paper to characterize the information flow in similarly clustered DAGs from 3-min non-overlapping contiguous windows in the observational data. We characterize functionality as the nature of interactions as discerned through redundant, unique, and synergistic components of information flow. Through this analysis, we find that in turbulence at the biosphere–atmosphere interface, the variables that control the dynamic character of the atmosphere as well as the thermodynamics are driven by non-local conditions, while the scalar transport associated with CO and H 2 O is mainly driven by short-term local conditions.

58 GEOSCIENCES↗

DOE OSTI2023

On the role of mode resonances in regulating zonal-flow-moderated plasma microturbulence

Abstract The onset of turbulent heat transport at a higher temperature gradient than the critical gradient of linear instability, known as the Dimits shift, is a recurring feature of nonlinear simulations for magnetically confined fusion plasmas. Resonance in the nonlinear coupling between the modes that dominate energy transfer can lead to suppression of turbulence and transport above the linear critical gradient. As an expression of this resonance, gyrokinetic simulations show a quasi-coherent interaction between streamers and sidebands coupled through the zonal flow within the Dimits regime. This mechanism is further confirmed by use of artificial complex frequencies which break the resonance. By incorporating corresponding saturation physics, the standard quasilinear model for rapid head flux prediction is improved, which can now predict reduced heat flux in the Dimits regime. In particular, the triplet correlation time, the lifetime of the nonlinear interaction, is shown to be well-approximated by combinations of linear eigenvalues, and yields good representations of the heat flux variation both in and above the Dimits regime. Thus, a reduced but predictive model for transport near the critical gradient of zonal-flow saturated turbulence now exists.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Dynamic properties of a polaron coupled to dispersive optical phonons

We study static and dynamic properties of an electron coupled to dispersive quantum optical phonons in the framework of the Holstein model defined on a one-dimensional lattice. Calculations are performed using the Lanczos algorithm based on a highly efficient construction of the variational Hilbert space. Even small phonon dispersion has a profound effect on the low-energy optical response. While the upward phonon dispersion broadens the optical spectra due to single-phonon excitations, the downward dispersion has the opposite effect. With increasing dispersion, a multiphonon excitation (MPE) state becomes the lowest excited state of the system at zero momentum and determines the low-frequency response of the optical conductivity where the threshold for optical absorption moves below the single-phonon frequency. Multiphonon states form a well-defined bandlike feature just above the polaron band as clearly seen in the electron spectral function. Low-energy MPEs should be observable in systems with strong optical phonon dispersion in optical as well as angle-resolved photoemission experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

The nontrivial effects of annealing on superconducting properties of Nb single crystals

The effect of annealing on the superconducting properties of niobium single crystals was studied using optical, magnetic, and scanning tunneling microscopy (STM) methods. Pieces of the same crystal boule were studied before and after the annealing at 800 ${^\circ}\textrm{C}$, 1400 ${^\circ}\textrm{C}$, and near the melting point of niobium (2477 ${^\circ}\textrm{C}$). The initial samples had a high hydrogen content and low-temperature imaging revealed large hydrides (hundreds of micrometers) appearing below 190 K. The formation of these large precipitates is already completely suppressed by annealing at 800 ${^\circ}\textrm{C}$. However, the overall superconducting properties of the annealed samples did not improve and, in fact, worsened. In particular, the superconducting transition temperature decreased, the upper critical field increased, and the pinning strength increased. In the STM study, the sample was annealed initially at 400 ${^\circ}\textrm{C}$, measured, annealed at 1700 ${^\circ}\textrm{C}$, and measured again. The STM revealed a ‘dirty’ superconducting gap with a significant spatial variation in tunneling conductance after annealing at 400 ${^\circ}\textrm{C}$. The clean gap was recovered after annealing at 1700 ${^\circ}\textrm{C}$. This is likely due to oxygen redistribution near the surface, which is always covered by oxide layers in as-grown crystals. Our results indicate that vacuum annealing at least up to 1400 ${^\circ}\textrm{C}$, while removing a large percentage of hydrogen, introduces additional nanosized defects, likely hydride precipitates, that act as efficient pair-breaking and pinning centers. The dimensionless scattering rate is estimated to have increased from $\Gamma = 0.2$ to about $\Gamma = 0.4$ after annealing at 1400 ${^\circ}\textrm{C}$. These results on single crystals differ drastically from those obtained in polycrystalline bulk niobium (i.e. cut from superconducting radio-frequency cavities), where annealing is known to have a significant positive effect that is attributed to the improvement of the crystalline structure masking the more subtle influence of the hydrides.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

X-point and divertor filament dynamics from gas puff imaging on TCV

Abstract A new gas puff imaging diagnostic has been installed on the TCV tokamak, providing two-dimensional insights into scrape-off-layer (SOL) turbulence dynamics above, at and below the magnetic X-point. A detailed study in L-mode, attached, lower single-null discharges shows that statistical properties have little poloidal variations, while vast differences are present in the 2D behaviour of intermittent filaments. Strongly elongated filaments, just above the X-point and in the divertor far-SOL, show a good consistency in shape and dynamics with field-line tracing from filaments at the outboard midplane, highlighting their connection. In the near-SOL of the outer divertor leg, short-lived, high frequency and more circular (diameter ∼15 sound Larmor radii) filaments are observed. These divertor-localised filaments appear born radially at the position of maximum density and display a radially outward motion with velocity ≈400 m s −1 that is comparable to radial velocities of upstream-connected filaments. Conversely, in these discharges ( B → × ∇ B pointing away from the divertor), these divertor filaments’ poloidal velocities differ strongly from those of upstream-connected filaments. The importance of divertor-localised filaments upon radial transport and profile broadening is explored using filament statistics and in situ kinetic profile measurements along the divertor leg. This suggests that these filaments contribute significantly to electron density profile broadening in the divertor.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Analysis of beam ion driven Alfvén eigenmode stability induced by Tungsten contamination in EAST

Alfvén eigenmodes (AE) activity is observed in the EAST high β N and low B T discharge 93910, operation scenario dedicated to explore the ITER baseline scenario. AEs are triggered after the plasma is contaminated by Tungsten that causes an abrupt variation of the thermal plasma and energetic particles (EPs) profiles. The aim of the present study is to analyze the AE stability in the 93910 discharge using the gyro-fluid code FAR3d, identifying the AE stability trends by comparing the plasma before and after the Tungsten contamination. Tungsten contamination causes the destabilization of Toroidal AEs (TAE) and Energetic particle modes (EPMs) in the same frequency range and radial location with respect to the experimental observation and M3D-K/GTAW code results. Next, a set of parametric studies are performed to analyze the effect of the thermal plasma and EP parameters on the AE stability. The analysis indicates a lower EP β threshold for the AEs destabilization if the EP energy increases, an improved AE stability of on-axis NBI configurations due to the stronger continuum damping in the inner plasma region as well as a large enhancement of the EP drive as the thermal ion density increases due to a higher ratio of the EP and Alfven velocities. Consequently, the simulations indicate the increment of the thermal ion density after the Tungsten contamination could be the main cause of the AE/EPM destabilization.

AE↗

DOE OSTI2022

Inequality in the availability of residential air conditioning across 115 US metropolitan areas

Continued climate change is increasing the frequency, severity, and duration of populations’ high temperature exposures. Indoor cooling is a key adaptation, especially in urban areas, where heat extremes are intensified—the urban heat island effect (UHI)—making residential air conditioning (AC) availability critical to protecting human health. In the United States, the differences in residential AC prevalence from one metropolitan area to another is well understood, but its intra-urban variation is poorly characterized, obscuring neighborhood-scale variability in populations’ heat vulnerability and adaptive capacity. We address this gap by constructing empirically derived probabilities of residential AC for 45,995 census tracts across 115 metropolitan areas. Within cities, AC is unequally distributed, with census tracts in the urban “core” exhibiting systematically lower prevalence than their suburban counterparts. Moreover, this disparity correlates strongly with multiple indicators of social vulnerability and summer daytime surface UHI intensity, highlighting the challenges that vulnerable urban populations face in adapting to climate-change driven heat stress amplification.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Energy and Comfort Impacts of High Performance Facades in Office Buildings

Building facades have a major effect on energy use, occupant comfort, and well-being. Yet adoption of high-performance facades is often slowed by limited data and unclear cost benefits. To address this gap, Oak Ridge National Laboratory, in collaboration with the Facade Tectonics Institute, conducted whole-building energy simulations to evaluate fenestration technologies for small and medium office buildings across three weather locations: hot (Tampa, Florida, weather zone 2A), mixed (New York, New York, weather zone 4A), and cold (Rochester, Minnesota, weather zone 6A). The simulations included parametric variations in window-to-wall ratio (30%–70%), U-values (0.1–1 Btu/h∙ft 2 ∙°F), solar heat gain coefficients (0.2–0.8), and solar control strategies and devices (e.g., interior shades and switchable glazing). Performance metrics included annual cooling, heating, and total heating, ventilation and air-conditioning (HVAC) energy use intensity, as well as nonenergy factors such as useful daylight illuminance, glare frequency, and thermal comfort during typical office hours (8 a.m.–6 p.m.). Results indicate that cooling energy consumption is most sensitive to solar heat gain coefficient (SHGC) in hot weather, whereas heating energy consumption is strongly influenced by U-value in cold weather. Total HVAC reflects these trade-offs, showing up to 60% difference for a window in total HVAC energy use intensity between different combinations of U-value and SHGC. Daylight dimming generally reduces cooling loads but can increase heating demands in colder locations. Interior solar shades improve useful daylight and reduce discomfort glare, whereas switchable glazing delivers the largest cooling reductions in hot weather but may increase heating loads in winter by limiting passive solar gains. Thermal comfort improves with lower window-to-wall ratios and lower SHGC in hot locations and with lower U-values in cold locations.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Microbial sensor variation across biogeochemical conditions in the terrestrial deep subsurface

ABSTRACT Microbes can be found in abundance many kilometers underground. While microbial metabolic capabilities have been examined across different geochemical settings, it remains unclear how changes in subsurface niches affect microbial needs to sense and respond to their environment. To address this question, we examined how microbial extracellular sensor systems vary with environmental conditions across metagenomes at different Deep Mine Microbial Observatory (DeMMO) subsurface sites. Because two-component systems (TCSs) directly sense extracellular conditions and convert this information into intracellular biochemical responses, we expected that this sensor family would vary across isolated oligotrophic subterranean environments that differ in abiotic and biotic conditions. TCSs were found at all six subsurface sites, the service water control, and the surface site, with an average of 0.88 sensor histidine kinases (HKs) per 100 genes across all sites. Abundance was greater in subsurface fracture fluids compared with surface-derived fluids, and candidate phyla radiation (CPR) bacteria presented the lowest HK frequencies. Measures of microbial diversity, such as the Shannon diversity index, revealed that HK abundance is inversely correlated with microbial diversity ( r 2 = 0.81). Among the geochemical parameters measured, HK frequency correlated most strongly with variance in dissolved organic carbon ( r 2 = 0.82). Taken together, these results implicate the abiotic and biotic properties of an ecological niche as drivers of sensor needs, and they suggest that microbes in environments with large fluctuations in organic nutrients (e.g., lacustrine, terrestrial, and coastal ecosystems) may require greater TCS diversity than ecosystems with low nutrients (e.g., open ocean). IMPORTANCE The ability to detect extracellular environmental conditions is a fundamental property of all life forms. Because microbial two-component sensor systems convert information about extracellular conditions into biochemical information that controls their behaviors, we evaluated how two-component sensor systems evolved within the deep Earth across multiple sites where abiotic and biotic properties vary. We show that these sensor systems remain abundant in microbial consortia at all subterranean sampling sites and observe correlations between sensor system abundances and abiotic (dissolved organic carbon variation) and biotic (consortia diversity) properties. These results suggest that multiple environmental properties may drive sensor protein evolution and highlight the need for further studies of metagenomic and geochemical data in parallel to understand the drivers of microbial sensor evolution.

response regulator↗

DOE OSTI2024

Experimental Observation of a New Attenuation Mechanism in hcp ‐Metals That May Operate in the Earth's Inner Core

Abstract Seismic observations show the Earth's inner core has significant and unexplained variation in seismic attenuation with position, depth and direction. Interpreting these observations is difficult without knowledge of the visco‐ or anelastic dissipation processes active in iron under inner core conditions. Here, a previously unconsidered attenuation mechanism is observed in zinc, a low pressure analog ofhcp‐iron, during small strain sinusoidal deformation experiments. The experiments were performed in a deformation‐DIA combined with X‐radiography, at seismic frequencies (∼0.003–0.1 Hz), high pressure and temperatures up to ∼80% of melting temperature. Significant dissipation (0.077 ≤ Q −1 (ω) ≤ 0.488) is observed along with frequency dependent softening of zinc's Young's modulus and an extremely small activation energy for creep (⩽7 kJ mol −1 ). In addition, during sinusoidal deformation the original microstructure is replaced by one with a reduced dislocation density and small, uniform, grain size. This combination of behavior collectively reflects a mode of deformation called “internal stress superplasticity”; this deformation mechanism is unique to anisotropic materials and activated by cyclic loading generating large internal stresses. Here we observe a new form of internal stress superplasticity, which we name as “elastic strain mismatch superplasticity.” In it the large stresses are caused by the compressional anisotropy. If this mechanism is also active inhcp‐iron and the Earth's inner‐core it will be a contributor to inner‐core observed seismic attenuation and constrain the maximum inner‐core grain‐size to ≲10 km.

Geochemistry & Geophysics↗

DOE OSTI2025

Cyclic Background Noise Variations on Infrasound Microbarometers From Micrometeorology and Human Activity

Infrasound microbarometers deployed on the Earth's surface capture pressure fluctuations and acoustic signatures, revealing trends in surface wind speed and cycles in ambient sound. Previous studies investigated wind noise trends at quarter day resolution and urban acoustic background variations on hourly to weekly scales. Cyclic variations at sub-hourly resolution over local distances remain unaddressed. We show that topography-driven micrometeorology impacts diurnal background noise levels below 10 Hz. Anthropogenic noise occurs over daily and weekly cycles, with inputs from traffic, ventilation systems, and power lines. These noise patterns vary at stations spaced less than a kilometer apart. We observe these phenomena by using a circular spectrogram to visualize frequency trends over a periodic temporal scale. This study demonstrates that infrasound microbarometer deployments can highlight localized wind patterns and time scales of human activity. The results suggest that future microbarometer deployments may benefit from site noise surveys before selecting final sensor locations.

Malach, Amrit Kaur [Sandia National Lab. (SNL-CA),↗

DOE OSTI2023

Pantropical Indo-Atlantic temperature gradient modulates multi-decadal AMOC variability in models and observations

Abstract Interconnections between ocean basins are recognized as an important driver of climate variability. Recent modeling evidence suggests that the North Atlantic climate can respond to persistent warming of the tropical Indian Ocean sea surface temperature (SST) relative to the rest of the tropics (rTIO). Here, we use observational data to demonstrate that multi-decadal changes in pantropical ocean temperature gradients lead to variations of an SST-based proxy of the Atlantic Meridional Overturning Circulation (AMOC). The largest contribution to this temperature gradient-AMOCconnection comes from gradients between the Indian and Atlantic Oceans. TherTIOindex yields the strongest connection of this tropical temperature gradient to theAMOC. Focusing on the internally generated signal in three observational products reveals that an SST-basedAMOCproxy index has closely followed low-frequency changes ofrTIOtemperature with about 26-year lag since 1870. Analyzing the pre-industrial control simulations of 44 CMIP6 climate models shows that theAMOCproxy index lags simulated mid-latitudeAMOCvariations by 4 ± 4 years. These model simulations reveal the mechanism connectingAMOCvariations to pantropical ocean temperature gradients at a 27 ± 2 years lag, matching the observed time lag in 28 out of the 44 analyzed models. rTIO temperature changes affect the North Atlantic climate through atmospheric planetary waves, impacting temperature and salinity in the subpolar North Atlantic, which modifies deep convection and ultimately the AMOC. Through this mechanism, observed internalrTIOvariations can serve as a multi-decadal precursor ofAMOCchanges with important implications forAMOCdynamics and predictability.

Meteorology & Atmospheric Sciences↗

DOE OSTI2023

BEYONDPLANCK VIII. Efficient sidelobe convolution and corrections through spin harmonics

We introduce a new formulation of the Conviqt convolution algorithm in terms of spin harmonics, and apply this to the problem of sidelobe correction for BEYONDPLANCK, the first end-to-end Bayesian Gibbs sampling framework for CMB analysis. We compare our implementation to the previous Planck LevelS implementation, and find good agreement between the two codes in terms of accuracy, but with a speed-up reaching a factor of 3–10, depending on the frequency bandlimits, l max and m max . The new algorithm is significantly simpler to implement and maintain, since all low-level calculations are handled through an external spherical harmonic transform library. We find that our mean sidelobe estimates for Planck LFI are in good agreement with previous efforts. Additionally, we present novel sidelobe rms maps that quantify the uncertainty in the sidelobe corrections due to variations in the sky model.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Discrete Element Method Analysis for Metal Powders Used in Additive Manufacturing, and DEM Simulation Tutorial Using LIGGGHTS-PUBLIC [PowerPoint and paper]

Discrete Element Method (DEM) is a method of analysis to evaluate the dynamic interactions between granular particles. This method has been used in the pharmaceutical industry to improve the powder compaction process for tablet manufacturing. There are also applications in agriculture, food industry, and manufacturing. Direct energy deposition is an additive manufacturing technique which uses metallic powders fed through a nozzle, melted using a directed laser, and transformed into a solid object layer by layer. One way of feeding metal particles into the system involves the use of a vibrating hopper. Given a specified amplitude and frequency input, the hopper will enable the powder to travel up a path, and inject through the system with assistance from a stream of gas. The mechanical properties of a printed object can vary, depending on the characteristics of the powder flow and the particles’ as-received properties. Improved understanding of dynamic interactions of flowing powders could enable additive manufacturing components with 2D or 3D variations in mechanical properties, e.g., density. This work uses DEM simulation software to investigate the effects of particle cohesion, friction, and density on the quality of the flow by performing an angle of repose simulation, which is often used as a metric to evaluate the flowability of powders.

36 MATERIALS SCIENCE↗

DOE OSTI2022

HFTS-1 Natural Joint Data and Engineering Summary

This report provides an analysis of engineering and geologic data collected from the Hydraulic Fracturing Test Site #1 (HTSF-1) project in the southern Midland Basin, Reagan County, Texas. The site is being studied as part of the Science-informed Machine Learning for Accelerating Real-Time Decisions in Subsurface Applications (SMART) Initiative at the National Energy Technology Laboratory (NETL). The data collected is intended to provide a basis of understanding of the site and to construct simulation models. This report provides a summary analysis of the engineering and geologic data collected from the project to provide a basis of understanding of the site and to construct simulation models. The report examines various possible correlations in engineering properties based on natural fracture data from the program, which consisted of 11 horizontal wells, one vertical well, and one slant well. The horizontal wells are in two horizons: 1) Upper and 2) Middle Wolfcamp formations. Program data include: fracture frequency and fracture orientation data from four core runs in a slant well; fracture spacing and orientation from a vertical pilot well; laboratory triaxial testing and mineralogical determinations; and porosity results from magnetic resonance analyses from various wells, together with observations based on the data collection. In addition, available references were reviewed on the site for additional insights. As the focus of the report is on the natural system, hydraulic fracture data from the site were not examined in detail in this report. Data variability is the chief observation in examination of the database. Fracture frequency in the slant well can range from sections with values as high as five fractures per ft to sections up to 100+ ft in length with no natural observed fractures. Fracture spacing across is typically less than 10 ft, but can range up to hundreds of feet. Apparent fracturing shows the trends in two predominate orientations, E-SW and WNW-ESE, but minor variations exist. The rock units vary across the site from siliceous mudstones to calcareous mudstones, showing a general layering with depth. The laboratory properties such as strength and modulus show no apparent trend with depth, but appear to correlate with rock mineralogy with high strength and modulus values where calcium content is high. In addition, an attempt to examine variability and mineralogy on a larger scale was made using a color-coded system based on gamma ray measurements. A staged colored approach was adopted, presuming that lower gamma ray values indicate higher value of calcium content (blue scale) and that higher gamma ray values indicate higher clay mineral content (orange scale). As provided in report appendices, the system correlated well with visual examination of the slant core and the petrofabric analyses of the vertical pilot well. The results showed large variability in mineral content along the horizontal plane across the site. The change in mineral content was also rapid, on a scale less than that of the average hydraulic fracture stage length of about 180 ft.

42 ENGINEERING↗

DOE OSTI2023

Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods

The fully correlated frequency-independent Dirac–Coulomb–Breit Hamiltonian provides the most accurate description of electron–electron interaction before going to a genuine relativistic quantum electrodynamics theory of many-electron systems. In this work, we introduce a correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field method within the frameworks of complete active space and density matrix renormalization group. In this approach, the Dirac–Coulomb–Breit Hamiltonian is included variationally in both the mean-field and correlated electron treatment. Here, we also analyze the importance of the Breit operator in electron correlation and the rotation between the positive- and negative-orbital space in the no-virtual-pair approximation. Atomic fine-structure splittings and lanthanide contraction in diatomic fluorides are used as benchmark studies to understand the contribution from the Breit correlation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗