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DOE OSTI2025

Coupling Remote Sensing With a Process Model for the Simulation of Rangeland Carbon Dynamics

Rangelands provide significant environmental benefits through many ecosystem services, which may include soil organic carbon (SOC) sequestration. However, quantifying SOC stocks and monitoring carbon (C) fluxes in rangelands are challenging due to the considerable spatial and temporal variability tied to rangeland C dynamics as well as limited data availability. We developed the Rangeland Carbon Tracking and Management (RCTM) system to track long-term changes in SOC and ecosystem C fluxes by leveraging remote sensing inputs and environmental variable data sets with algorithms representing terrestrial C-cycle processes. Bayesian calibration was conducted using quality-controlled C flux data sets obtained from 61 Ameriflux and NEON flux tower sites from Western and Midwestern US rangelands to parameterize the model according to dominant vegetation classes (perennial and/or annual grass, grass-shrub mixture, and grass-tree mixture). The resulting RCTM system produced higher model accuracy for estimating annual cumulative gross primary productivity (GPP) (R 2 > 0.6, RMSE <390 g C m -2 ) relative to net ecosystem exchange of CO 2 (NEE) (R 2 > 0.4, RMSE <180 g C m -2 ). Model performance in estimating rangeland C fluxes varied by season and vegetation type. The RCTM captured the spatial variability of SOC stocks with R 2 = 0.6 when validated against SOC measurements across 13 NEON sites. Model simulations indicated slightly enhanced SOC stocks for the flux tower sites during the past decade, which is mainly driven by an increase in precipitation. Future efforts to refine the RCTM system will benefit from long-term network-based monitoring of vegetation biomass, C fluxes, and SOC stocks.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Computational analysis of interface-driven spin-orbit coupling in molecular adsorbates on transition metal dichalcogenides

Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bilevel electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy elements. To enhance SOC without synthesizing new materials, we leverage interfacial interactions between molecules and transition-element-based solid-state materials. This computational study investigates SOC splitting in metal-phthalocyanine adsorbed on transition metal dichalcogenides (TMDs) using density functional theory (DFT). The enhanced SOC splitting is attributed to strong orbital hybridization at the molecule-substrate interface. Specifically, Zn-phthalocyanine (ZnPC) on monolayer Mo⁢S 2 achieves a notable SOC splitting of ∼8 meV. Furthermore, when ZnPC forms self-assembled chains on Mo⁢S 2 , the splitting increases to ∼20 meV, driven by the formation of hybrid bands modulated by molecular periodicity. Furthermore, these findings highlight the role of interfacial and intermolecular interactions in inducing and enhancing SOC in surface-adsorbed molecules, providing a new strategy for molecular spintronic materials without complex synthetic efforts.

2-dimensional systems↗

DOE OSTI2025

Transformation rate maps of dissolved organic carbon in the contiguous US

Riverine dissolved organic carbon (DOC) plays a vital role in regional and global carbon cycles. However, the processes of DOC conversion from soil organic carbon (SOC) and leaching into rivers are insufficiently understood, inconsistently represented, and poorly parameterized, particularly in land surface and Earth system models. As a first attempt to fill this gap, we propose a generic formula that directly connects SOC concentration with DOC concentration in headwater streams, where a single parameter, the transformation rate from SOC in the soil to DOC leaching flux (P r ), accounts for the overall processes governing SOC conversion to DOC and leaching from soils (along with runoff) into headwater streams. We then derive high-resolution P r maps over the contiguous US (CONUS) using SOC data from two different sources: the Harmonized World Soil Database v1.2 (HWSD) and SoilGrids 2.0. Both maps are developed following the same five major steps: (1) selecting independent catchments where observed riverine DOC data are available with reasonable quality; (2) estimating catchment-average SOC for the independent catchments; (3) estimating the P r values for these catchments based on the generic formula and catchment-average SOC; (4) developing a predictive model of P r with machine learning (ML) techniques and catchment-scale climate, hydrology, geology, and other attributes; and (5) deriving a national map of P r based on the ML model. For evaluation, we compare the DOC concentration derived using the P r map and the observed DOC concentration values at evaluation catchments. The resulting mean absolute scaled error and coefficient of determination are 0.73 and 0.47 for the HWSD-based model and 0.58 and 0.72 for the SoilGrids-based model, respectively, suggesting the effectiveness of the overall methodology. Efforts to constrain uncertainty and evaluate sensitivity of P r to different factors are discussed. To illustrate the use of such maps, we derive a riverine DOC concentration reanalysis dataset over CONUS. The two P r maps, robustly derived and empirically validated, lay a critical cornerstone for better simulating the terrestrial carbon cycle in land surface and Earth system models. Our findings not only set a foundation for improving our predictive understanding of the terrestrial carbon cycle at the regional and global scales, but also hold promises for informing policy decisions related to decarbonization and climate change mitigation. The data presented in this study are publicly available at https://doi.org/10.5281/zenodo.14563816 (Li et al., 2024).

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2015

Magnetospheric Multiscale Instrument Suite Operations and Data System

The four Magnetospheric Multiscale (MMS) spacecraft will collect a combined volume of approximately 100 gigabits per day of particle and field data. On average, only 4 gigabits of that volume can be transmitted to the ground. To maximize the scientific value of each transmitted data segment, MMS has developed the Science Operations Center (SOC) to manage science operations, instrument operations, and selection, downlink, distribution, and archiving of MMS science data sets. The SOC is managed by the Laboratory for Atmospheric and Space Physics (LASP) in Boulder, Colorado and serves as the primary point of contact for community participation in the mission. MMS instrument teams conduct their operations through the SOC, and utilize the SOC's Science Data Center (SOC) for data management and distribution. The SOC provides a single mission data archive for the housekeeping and science data, calibration data, ephemerides, attitude and other ancillary data needed to support the scientific use and interpretation. All levels of data products will reside at and be publicly disseminated from the SDC. Documentation and metadata describing data products, algorithms, instrument calibrations, validation, and data quality will be provided. Arguably, the most important innovation developed by the SOC is the MMS burst data management and selection system. With nested automation and 'Scientist-in-the-Loop' (SITL) processes, these systems are designed to maximize the value of the burst data by prioritizing the data segments selected for transmission to the ground. This paper describes the MMS science operations approach, processes and data systems, including the burst system and the SITL concept.

Baker, D. N.↗

DOE OSTI2025

Estimating the State of Charge in Lithium Primary Batteries: Recent Advances and Critical Insights

Lithium primary batteries (LPBs) remain essential in critical applications such as military, aerospace, medical and emergency devices, and portable electronics. Their superior energy density over lithium-ion batteries offers a significant advantage for long-duration use. Therefore, accurate estimation of the state of charge (SoC) is essential for ensuring the reliable and safe operation of these batteries. While extensive research has been conducted on SoC estimation techniques for lithium-ion secondary batteries, LPBs present unique challenges that complicate accurate SoC estimation. Moreover, research on nondestructive testing techniques for SoC estimation in LPBs is significantly lacking. In this review article, it is aimed to provide a comprehensive overview of recent advancements in SoC estimation for LPBs and generates new insights and directions for future research. Herein, existing methods are discussed and their effectiveness and mechanisms are identified, and areas for further optimization are outlined. More theoretical/experimental efforts to advance SoC detection in LPBs is recommended due to challenges identified with existing techniques.

25 ENERGY STORAGE↗

DOE OSTI2024

Representing cropping systems with the MEMS 2 ecosystem model

Abstract Croplands have been the focus of substantial investigation due to their considerable potential for sequestering carbon. Understanding the potential for soil organic carbon (SOC) sequestration and necessary management strategies will be enabled with accurate process‐based models. Accurately representing crop growth and agricultural practices will be critical for realistic SOC modeling. The MEMS 2 model incorporates a current understanding of SOC formation and stabilization, measurable SOC pools, and deep SOC dynamics and is seen as a highly promising tool to inform management intervention for SOC sequestration. Thus far, MEMS 2 has been developed to represent grasslands. In this study, we further developed MEMS 2 to model annual grain crops and common agricultural practices, such as irrigation, fertilization, harvesting, and tillage. Using four Ameriflux sites, we demonstrated an accurate simulation of crop growth and development. Model performance was strong for simulating aboveground biomass (index of agreement [d] range of 0.89–0.98) and green leaf area index (dfrom 0.90 to 0.96) across corn, soybean, and winter wheat. Good agreement with observations was also achieved for net ecosystem CO 2 exchange (dfrom 0.90 to 0.96), evapotranspiration (dfrom 0.91 to 0.94), and soil temperature (dof 0.96), while discrepancy with the available soil water content data remain (dfrom 0.14 to 0.81 at four depths to 100 cm). While we will continue model testing and improvement, MEMS 2 (version 2.14) has now demonstrated its ability to effectively simulate the growth of common grain crops and practices.

Agriculture↗

DOE OSTI2025

Two-component atomic Fermi superfluid with spin-orbital coupling in thin-spherical-shell geometry

We present a theory of two-component atomic Fermi superfluid with tunable pairing interaction in a thin spherical shell subject to spin-orbit coupling (SOC). By incorporating SOC into the Fermi superfluid in the BCS-Bose Einstein condensation (BEC) crossover, we obtain the energy spectrum and equations of state. While the order parameter and chemical potential are suppressed by SOC on the BCS side, the former remains positive but the latter may be pushed to negative values by SOC.Meanwhile, the compressibility exhibits kinks as the pairing interaction or SOC varies, indicating singular behavior of higher derivatives of the free energy despite the presence of the superfluid order parameter. The minimum of the energy dispersion indicates a decoupling of the energy gap from the order parameter, and the compressibility kinks occur when the energy gap approaches 0. We found the particle-hole mixing in the Fermi superfluid essential for the compressibility kinks since a Fermi gas with the same SOC but no pairing interaction only exhibits complicated dispersions but no singular behavior. Therefore, our results show that a combination of superfluid, SOC, and geometry can lead to interesting phenomena. Here, we also discuss possible experimental realizations and implications.

Fermi gases↗

DOE OSTI2026

Software Control Program For Transportable Microgrid State-of-charge Balancing And Frequency Stability Controls

A deterministic state-of-charge (SOC) balancing approach software control code is introduced as an integral secondary management to primary control layer of an islanded small microgrid or nanogrid system made up of multiple grid-forming inverter/battery/solar combination systems, where each set of batteries with each inverter are on independent DC buses (i.e. non-paralleled on the DC sides). A DERMS-level control approach, algorithm and automation controller program was developed to improve coordination and enable microgrid asset compliance and SOC balancing, enabling provision of a system-level power stability support architecture, load support, and asset scalability. The architecture is configured to treat each unit or micro/nano-grid as a node in a microgrid network, allowing for autonomous DERMS control regarding load and SOC balancing and power stability. As the network grows with the addition of units, greater coordination efforts may be required. The ideal small network microgrid ranges from 2-10 inverter/battery units before additional control parameters must be considered in the existing architecture. The control approach focuses on a deterministic state-of-charge analysis as the primary level control process followed by a secondary control loop using a forced frequency-watt droop strategy to conform off-the-shelf components into behaving under a leader-follower configuration. Adopting this control scheme has been shown to allow for a balanced, unit-coordinated microgrid network, enabling stable power flow. The deterministic state-of-charge approach is introduced as an integral primary control layer of an islanded small network microgrid. A standard strategy for SOC balancing is implementing a battery management system (BMS) to control SOC on the DC side. An alternative approach is to determine how to coordinate sending and receiving power on the AC side with multiple units. The latter approach assesses all the integrated units in the microgrid network. Once the individual units are identified, further system data is required to calculate each unit's total kWh, provided information about its capability to supply or consume kWh and availability. The secondary control layer in the multi-layered small network microgrid methodology uses the primary layer’s decision to initiate frequency setpoint changes, initializing the SOC balancing. The secondary control layer considers numerous system-dependent variables to enable a charging and discharging profile based on adjustable frequency setpoints. The combined architecture will result in stable, coordinated power flow enhancing an AC microgrid's functionalities.

Myers, KurtS [Idaho National Laboratory (INL), Ida↗

DOE OSTI2025

Calcium is associated with specific soil organic carbon decomposition products at Blodgett Forest Research Center, Georgetown, California as analysed with scanning transmission X-ray microscopy carbon near-edge X-ray absorption fine structure spectroscopy

This data is from the paper calcium is associated with specific soil organic carbon decomposition products, published in SOIL. DOI: https://doi.org/10.5194/soil-11-381-2025, 2025.This file contains CSVs with spectral data and bulk soil data and there is no specific program required to open this data. The data includes Scanning transmission X-ray microscopy carbon near-edge X-ray absorption fine structure spectroscopy. data from the measurement of samples from the Whole-soil Warming project, run by the Belowground Biogeochemistry team at Blodgett Forest Research Center, Georgetown, California run by the University of California, Berkeley. It also includes bulk soil chemical properties. The University of California's Blodgett Forest Research Station (Forest) is situated in the Sierra Nevada foothills (1370 m a.s.l.) near Georgetown, California. The samples were collected from here: 38.912013, -120.661469, https://maps.app.goo.gl/291bCJ1zVqUhgktz6. The Forest soils were characterised as Alfisols, which are equivalent to Dystric Cambisols (IUSS Working Group WRB, 2015), and formed in granitic parent materials, in a temperate climate, under thinned, mixed-coniferous forest (Fig. S3; Gaudinski et al., 2009). With these analyses we aimed to answer the question, is calcium associated with a specific type of organic matter enriched in aromatic and phenolic carbon at the microscale in samples from Blodgett Forest Research Center? and how does this specific type of carbon respond to experiments targetted at removing and adding calcium to the soils, specifically cation exchange and incubation after calcium addition? Abstract from the paper can be found below: Calcium (Ca) may contribute to the preservation of soil organic carbon (SOC) in more ecosystems than previously thought. Here we provide evidence that Ca is co-located with SOC compounds that are enriched in aromatic and phenolic groups, across different acidic soil-types and locations with different ecosystem properties, differing in terms of climate, parent material, soil type, and vegetation. In turn, this co-localised fraction of Ca-SOC is removed through cation-exchange, and the association is then only re-established during decomposition in the presence of Ca (Ca addition incubation). Thus, highlighting a causative link between decomposition and the co-location of Ca with a characteristic fraction of SOC. Decomposition increases the relative proportion of negatively charged functional groups, which can increase the propensity for the association between SOC and Ca, and in turn, this association inhibits dissolved organic carbon export or further decomposition. We propose that this mechanism could be driven by Ca hotspots on the microscale shifting local decomposition processes and thereby explaining the colocation of Ca with SOC of a specific composition across different acidic soil environments. Incorporating this biogeochemical process into Earth System Models could improve our understanding, predictions, and management of carbon dynamics in soils, and account for their response to Ca-rich amendments.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Calcium is associated with specific soil organic carbon decomposition products

Abstract. Calcium (Ca) may contribute to the preservation of soil organic carbon (SOC) in more ecosystems than previously thought. Here, we provide evidence that Ca is co-located with SOC compounds that are enriched in aromatic and phenolic groups, across different acidic soil types and locations with different ecosystem properties, differing in terms of climate, parent material, soil type, and vegetation. In turn, this co-localised fraction of Ca–SOC is removed through cation exchange, and the association is then only re-established during decomposition in the presence of Ca (Ca addition incubation). Thus, this highlights a causative link between decomposition and the co-location of Ca with a characteristic fraction of SOC. Decomposition increases the relative proportion of negatively charged functional groups, which can increase the propensity for the association between SOC and Ca; in turn, this association can inhibit dissolved organic carbon export or further decomposition. We propose that this mechanism could be driven by Ca hotspots at the microscale shifting local decomposition processes and thereby explaining the co-location of Ca with SOC of a specific composition across different acidic soil environments. Incorporating this biogeochemical process into Earth system models could improve our understanding, predictions, and management of carbon dynamics in soils, as well as accounting for their response to Ca-rich amendments.

Rowley, Mike C. (ORCID:0000000224407855)↗

DOE OSTI2024

NMPC for Mode-Switching Operation of Reversible Solid Oxide Cell Systems

Solid oxide cells (SOCs) are a promising dual-mode technology that generates hydrogen through high-temperature water electrolysis and generates power through a fuel cell reaction that consumes hydrogen. Reversible operation of SOCs requires a transition between these two modes for hydrogen production setpoints as the demand and price of electricity fluctuate. Moreover, a well-functioning control system is important to avoid cell degradation during mode-switching operation. In this work, we apply nonlinear model predictive control (NMPC) to an SOC module and supporting equipment and compare NMPC performance to classical proportional integral (PI) control strategies, while ramping between the modes of hydrogen and power production. While both control methods provide similar performance in many metrics, NMPC significantly reduces cell thermal gradients and curvatures (mixed spatial-temporal partial derivatives) during mode switching. A dynamic process flowsheet of the reversible SOC system was developed in the open-source, equation-based IDAES modeling framework. Our IDAES dynamic simulation results show that NMPC can ramp the SOC system between hydrogen and power production targets within short mode-switching times. Moreover, NMPC can comply with operating limits in the SOC system more effectively than PI, and only NMPC can directly enforce user-specified limits for mixed spatial-temporal partial derivatives of temperature. This allows for management of the trade-off be-tween operating efficiency and cell degradation, which is dependent on these temperature curvatures.

Li, Mingrui↗

NASA NTRS1998

Thermal State-of-Charge in Solar Heat Receivers

A theoretical framework is developed to determine the so-called thermal state-of-charge (SOC) in solar heat receivers employing encapsulated phase change materials (PCMS) that undergo cyclic melting and freezing. The present problem is relevant to space solar dynamic power systems that would typically operate in low-Earth-orbit (LEO). The solar heat receiver is integrated into a closed-cycle Brayton engine that produces electric power during sunlight and eclipse periods of the orbit cycle. The concepts of available power and virtual source temperature, both on a finite-time basis, are used as the basis for determining the SOC. Analytic expressions for the available power crossing the aperture plane of the receiver, available power stored in the receiver, and available power delivered to the working fluid are derived, all of which are related to the SOC through measurable parameters. Lower and upper bounds on the SOC are proposed in order to delineate absolute limiting cases for a range of input parameters (orbital, geometric, etc.). SOC characterization is also performed in the subcooled, two-phase, and superheat regimes. Finally, a previously-developed physical and numerical model of the solar heat receiver component of NASA Lewis Research Center's Ground Test Demonstration (GTD) system is used in order to predict the SOC as a function of measurable parameters.

Hall, Carsie A., Jr.↗

NASA NTRS1998

Thermal State-of-Charge in Solar Heat Receivers

Hall, Carsie, A., III↗

NASA NTRS1999

The Role of Self-Organized Criticality in the Substorm Phenomenon and its Relation to Localized Reconnection in the Plasma Sheet

Recent observations of the magnetotail plasma sheet have shown it to be a dynamic and turbulent region. Research has found strong turbulence in the plasma sheet at approximately 20 Earth's Radius tailward of Earth; the turbulence is observed at all activity levels. The existence of strong turbulence in the plasma sheet in the region associated with substorm onset might be thought difficult to reconcile with the coherence and repeatability of the substorm cycle. We review a variety of evidence that strongly suggests the magnetotail is driven, through magnetic flux transfer, into a state of "self-organized criticality" (SOC). It is an important property of physical systems that evolve into SOC that they self-organize into a unique, global dynamic state. This global state is inevitable, and repeatable. In this state, however, small-spatiotemporal-scale system fluctuations are unpredictable and can be only described statistically. This is the basis, we think, for the global coherence and repeatability of the substorm phenomenon in the turbulent plasma sheet. At, or near, substorm onset the plasma sheet can be described by a global SOC state containing significant small scale turbulence. In several recent studies, "sandpile" models were driven into SOC and then shown to reproduce various measures of substorm activity. We discuss the plasma physical foundation of these sandpile models. The evolution of simple continuum plasma sheet models into SOC-like states of many small reconnection events in the turbulent plasma sheet under the will be demonstrated. We view the substorm phenomenon as an avalanche assumption that the plasma sheet is in a SOC state.

Klimas, A. J.↗

NASA NTRS2016

Sampling for Soil Carbon Stock Assessment in Rocky Agricultural Soils

Coring methods commonly employed in soil organic C (SOC) stock assessment may not accurately capture soil rock fragment (RF) content or soil bulk density (rho (sub b)) in rocky agricultural soils, potentially biasing SOC stock estimates. Quantitative pits are considered less biased than coring methods but are invasive and often cost-prohibitive. We compared fixed-depth and mass-based estimates of SOC stocks (0.3-meters depth) for hammer, hydraulic push, and rotary coring methods relative to quantitative pits at four agricultural sites ranging in RF content from less than 0.01 to 0.24 cubic meters per cubic meter. Sampling costs were also compared. Coring methods significantly underestimated RF content at all rocky sites, but significant differences (p is less than 0.05) in SOC stocks between pits and corers were only found with the hammer method using the fixed-depth approach at the less than 0.01 cubic meters per cubic meter RF site (pit, 5.80 kilograms C per square meter; hammer, 4.74 kilograms C per square meter) and at the 0.14 cubic meters per cubic meter RF site (pit, 8.81 kilograms C per square meter; hammer, 6.71 kilograms C per square meter). The hammer corer also underestimated rho (sub b) at all sites as did the hydraulic push corer at the 0.21 cubic meters per cubic meter RF site. No significant differences in mass-based SOC stock estimates were observed between pits and corers. Our results indicate that (i) calculating SOC stocks on a mass basis can overcome biases in RF and rho (sub b) estimates introduced by sampling equipment and (ii) a quantitative pit is the optimal sampling method for establishing reference soil masses, followed by rotary and then hydraulic push corers.

hammer method↗

DOE OSTI2024

Warming but not elevated CO 2 depletes soil organic carbon in a temperate rice paddy

In this article, global climate change has the potential to alter soil organic carbon (SOC) stocks in rice paddies, because increases in temperature and atmospheric carbon dioxide concentration ([CO 2 ]) both influence the primary input (i.e., net primary production, NPP) and output (i.e. heterotrophic respiration) of carbon (C). We used two types of open-top chambers representing present conditions (+0°C, +0 ppm CO 2 ) and projected climate change conditions (+2°C, +200 ppm CO 2 ) to investigate the net effect of climate change on SOC stock in rice paddy. Additional chambers with elevated temperature only (+2°C, +0 ppm CO 2 ) allowed us to quantify the individual effects of temperature and [CO 2 ]. We calculated changes in SOC stock using net ecosystem C balance (NECB) analysis (i.e., the balance between C inputs and outputs). Compared to present conditions, projected climate change did not change grain yield due to a trade-off between the effects of warming and [CO 2 ] on grain yield components. NPP during the fallow season significantly decreased under combined warming and CO 2 , as the impact of warming outweighed that of elevated [CO 2 ]. However, rice NPP remained unchanged during the cropping season. Warming plus elevated CO 2 increased SOC mineralization by 157–429 %, particularly through warming-induced soil CO 2 emission during the fallow season. Consequently, climate change conditions decreased (119–271 %) NECB values compared to present conditions, primarily through the response to warming. Our findings demonstrate that rice paddies represent positive feedback on climate change, because accelerated C release from warmed soils will override C gains from NPP under elevated CO 2 . Reducing SOC depletion in rice paddy agriculture under a changing climate therefore requires conservative soil management practices during the fallow season.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Organo-mineral interactions in active layer and permafrost soils along aging Arctic landscapes

Rising temperatures are accelerating permafrost thaw, exposing large soil organic carbon (SOC) stocks to microbial decomposition with implications for global climate. Understanding how permafrost carbon is stored and protected through associations with minerals is critical for predicting its vulnerability to decomposition upon thaw. However, how landscape age, substrate chemistry, and soil depth influence mineral associations remain relatively unexplored. We investigated organo-mineral associations in active layer and permafrost soils across a landscape age and geochemical gradient on Alaska’s North Slope, spanning three glaciated (~11,500–125,000 years) and one unglaciated site. Using selective dissolution extractions, X-ray diffraction, and Mössbauer spectroscopy, we characterized minerals and their relationship with SOC. The three recently deglaciated sites had low soil pH that decreased with age and greater abundances of pyrophosphate- and oxalate-extractable Al and Fe, whereas the oldest unglaciated site exhibited near-neutral pH, greater pyrophosphate-extractable Ca, and distinct mineralogy. Across sites, SOC was positively associated with Al and Fe mineral phases, with stronger relationships in acidic soils. Pyrophosphate-extractable Ca also showed strong relationships with SOC at the acidic sites (up to ~10x greater), suggesting that Ca-mediated protection may operate beyond traditionally recognized high-pH soils. Permafrost soils showed depth-related changes in pH, SOC, and Fe mineralogy, suggesting chemically active, heterogeneous layers may shape mineral dynamics and associated carbon. Our results highlight how landscape age, parent material, and depth create distinct geochemical environments that govern mineral-organic associations. As thaw exposes soil to new conditions, these mineral-mediated protection mechanisms may be altered, potentially affecting the permafrost carbon-climate feedback.

Synthetic Biology↗

DOE OSTI2025

Extending Orbital-Optimized Density Functional Theory to L-Edge XPS and Beyond: Spin–Orbit Coupling via Nonorthogonal Quasi-Degenerate Perturbation Theory

Quantum mechanical calculations of core electron binding energies (CEBEs) are relevant to interpreting X-ray photoelectron spectroscopy (XPS). Orbital-optimized density functional theory (OO-DFT) accurately predicts K-edge CEBEs but is challenged by the presence of significant spin–orbit coupling (SOC) at L- and higher edges involving inner-shell orbitals with nonzero angular momentum. Here, to extend OO-DFT to L-edges and higher, our method utilizes scalar-relativistic, spin-restricted open-shell OO-DFT to construct a minimal, quasi-degenerate basis of core-hole states corresponding to a chosen inner-shell (e.g., ionizing all six possible 2p spin orbitals). Nonorthogonal configuration interaction (NOCI) is then used to obtain the matrix elements of the full Hamiltonian including SOC in this quasi-degenerate model space of determinants. Using a screened 1-electron SOC operator parametrized with the Dirac-Coulomb-Breit (DCB) Hamiltonian results in doublet splitting (DS) values for third row elements that are nearly in quantitative agreement with experiment. The resulting NOCI eigenvalues are shifted by the average of the (scalar) OO-DFT CEBEs to yield CEBEs (split by SOC) corrected for dynamic correlation. Comparing calculations on gas phase molecules with experimental results establishes that NO-QDPT with the SCAN functional (NO-QDPT/SCAN), using the DCB screened 1-electron SOC operator is accurate to about 0.2 eV for L-edge CEBEs of molecules containing third row atoms. However, this NO-QDPT approach becomes less accurate for fourth-row elements starting in the middle of the 3d transition metal series, with errors increasing as atomic number increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗