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DOE OSTI2022

Dark Energy Survey Year 3 results: Cosmology with moments of weak lensing mass maps

We present a cosmological analysis using the second and third moments of the weak lensing mass (convergence) maps from the first three years of data (Y3) data of the Dark Energy Survey. The survey spans an effective area of 4139 square degrees and uses the images of over 100 million galaxies to reconstruct the convergence field. The second moment of the convergence as a function of smoothing scale contains information similar to standard shear 2-point statistics. The third moment, or the skewness, contains additional non-Gaussian information. The data is analyzed in the context of the Λ CDM model, varying five cosmological parameters and 19 nuisance parameters modeling astrophysical and measurement systematics. Our modeling of the observables is completely analytical, and has been tested with simulations in our previous methodology study. We obtain a 1.7% measurement of the amplitude of fluctuations parameter S 8 ≡ σ 8 ( Ω m / 0.3 ) 0.5 = 0.784 ± 0.013 . The measurements are shown to be internally consistent across redshift bins, angular scales, and between second and third moments. In particular, the measured third moment is consistent with the expectation of gravitational clustering under the Λ CDM model. The addition of the third moment improves the constraints on S 8 and Ω m by ∼ 15 % and ∼ 25 % compared to an analysis that only uses second moments. We compare our results with Planck constraints from the cosmic microwave background, finding a 2.2 – 2.8 σ tension in the full parameter space, depending on the combination of moments considered. The third moment, independently, is in 2.8 σ tension with Planck, and thus provides a cross-check on the analyses of 2-point correlations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

High concentration of ultrafine particles in the Amazon free troposphere produced by organic new particle formation

The large concentrations of ultrafine particles consistently observed at high altitudes over the tropics represent one of the world’s largest aerosol reservoirs, which may be providing a globally important source of cloud condensation nuclei. However, the sources and chemical processes contributing to the formation of these particles remain unclear. Here we investigate new particle formation (NPF) mechanisms in the Amazon free troposphere by integrating insights from laboratory measurements, chemical transport modeling, and field measurements. To account for organic NPF, we develop a comprehensive model representation of the temperature-dependent formation chemistry and thermodynamics of extremely low volatility organic compounds as well as their roles in NPF processes. We find that pure-organic NPF driven by natural biogenic emissions dominates in the uppermost troposphere above 13 km and accounts for 65 to 83% of the column total NPF rate under relatively pristine conditions, while ternary NPF involving organics and sulfuric acid dominates between 8 and 13 km. The large organic NPF rates at high altitudes mainly result from decreased volatility of organics and increased NPF efficiency at low temperatures, somewhat counterbalanced by a reduced chemical formation rate of extremely low volatility organic compounds. These findings imply a key role of naturally occurring organic NPF in high-altitude preindustrial environments and will help better quantify anthropogenic aerosol forcing from preindustrial times to the present day.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Joint analysis of Dark Energy Survey Year 3 data and CMB lensing from SPT and P l a n c k . II. Cross-correlation measurements and cosmological constraints

Cross-correlations of galaxy positions and galaxy shears with maps of gravitational lensing of the cosmic microwave background (CMB) are sensitive to the distribution of large-scale structure in the Universe. Such cross-correlations are also expected to be immune to some of the systematic effects that complicate correlation measurements internal to galaxy surveys. We present measurements and modeling of the cross-correlations between galaxy positions and galaxy lensing measured in the first three years of data from the Dark Energy Survey with CMB lensing maps derived from a combination of data from the 2500 deg 2 SPT-SZ survey conducted with the South Pole Telescope and full-sky data from the Planck satellite. The CMB lensing maps used in this analysis have been constructed in a way that minimizes biases from the thermal Sunyaev Zel’dovich effect, making them well suited for cross-correlation studies. The total signal-to-noise of the cross-correlation measurements is 23.9 (25.7) when using a choice of angular scales optimized for a linear (nonlinear) galaxy bias model. Here we use the cross-correlation measurements to obtain constraints on cosmological parameters. For our fiducial galaxy sample, which consist of four bins of magnitude-selected galaxies, we find constraints of Ω m =0.272$^{+0.032}_{-0.052}$ and S 8 ≡σ8$\sqrt{Ω_m/0.3}$=0.736$^{+0.032}_{-0.028}$ (Ω m =0.245$^{+0.026}_{-0.044}$ and S 8 =0.734$^{+0.035}_{-0.028}$) when assuming linear (nonlinear) galaxy bias in our modeling. Considering only the cross-correlation of galaxy shear with CMB lensing, we find Ω m =0.270$^{+0.043}_{-0.061}$ and S 8 =0.740$^{+0.034}_{-0.029}$. Our constraints on S8 are consistent with recent cosmic shear measurements, but lower than the values preferred by primary CMB measurements from Planck.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2022

Surrogate modeling for efficiently, accurately and conservatively estimating measures of risk

We present a surrogate modeling framework for conservatively estimating measures of risk from limited realizations of an expensive physical experiment or computational simulation. Risk measures combine objective probabilities with the subjective values of a decision maker to quantify anticipated outcomes. Given a set of samples, we construct a surrogate model that produces estimates of risk measures that are always greater than their empirical approximations obtained from the training data. These surrogate models limit over-confidence in reliability and safety assessments and produce estimates of risk measures that converge much faster to the true value than purely sample-based estimates. We first detail the construction of conservative surrogate models that can be tailored to a stakeholder’s risk preferences and then present an approach, based on stochastic orders, for constructing surrogate models that are conservative with respect to families of risk measures. Our surrogate models include biases that permit them to conservatively estimate the target risk measures. We provide theoretical results that show that these biases decay at the same rate as the L 2 error in the surrogate model. Numerical demonstrations confirm that risk-adapted surrogate models do indeed overestimate the target risk measures while converging at the expected rate.

42 ENGINEERING↗

DOE OSTI2020

Improving Predictability of Mixed-Phase Clouds and Aerosol Interactions in the Community Earth System Model (CESM) with ARM Measurements

The objective of this project is to improve the simulation and predictability of mixed-phase clouds and aerosol interactions in the Community Earth System Model (CESM) through comparisons with the DOE ARM observations. There are four major goals of the proposed study: (1) Improve the representation of ice microphysical processes in mixed-phase clouds; (2) Develop a long-term multi-sensor mixed-phase cloud dataset; (3) Test the performance of improved ice microphysics in CESM-CAM5 with the ARM data; and (4) Examine mixed-phase cloud microphysics-aerosol-dynamics-radiation interactions in CESM-CAM5. In this project, we have (1) Improved the representation of ice microphysical processes in mixed-phase clouds that include ice nucleation, ice depositional growth through the Wegener–Bergeron–Findeisen (WBF) process, feedbacks between cloud microphysics, dynamics and radiation, and provides links to aerosol properties in the Community Earth System Model (CESM)-Community Atmosphere Model version 5 (CAM5); (2) Developed a long-term multi-sensor mixed-phase cloud dataset. The mixed-phase cloud retrieval algorithms are improved by refining the phase determinations and ice number concentration retrievals. A multi-year mixed-phase cloud observation dataset (1999-2004; October 2013-February 2017) is regenerated at the ARM Barrow site with the improved algorithms. The dataset has been used in the global model evaluation to improve the model parameterizations; (3) Tested the performance of improved ice microphysics in CESM-CAM5 with the ARM data. CESM-CAM5 is run in the DOE Cloud-Associated Parameterizations Testbed (CAPT) and in the single-column model (SCM) mode to facilitate comparison with ARM observations. Multi-year CAPT simulations of seasonal variations of cloud microphysical properties, cloud liquid water path (LWP) and ice water path (IWP), cloud longwave and shortwave forcings, cloud occurrence frequency are evaluated against the ARM multi-sensor mixed-phase cloud retrievals; and (4) Examined mixed-phase cloud microphysics-aerosol-dynamics-radiation interactions in CESM-CAM5 that include the impacts of different ice nucleation mechanisms, sensitivity to dust IN concentration, treatment of the WBF process on mixed-phase cloud properties. Aerosol effect on mixed-phase clouds through the liquid phase (droplet activation) and ice phase processes (e.g., the glaciation indirect effect) is investigated.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Characterizing NWP Model Errors Using Doppler-Lidar Measurements of Recurrent Regional Diurnal Flows: Marine-Air Intrusions into the Columbia-River Basin

Ground-based Doppler-lidar instrumentation provides atmospheric wind data at dramatically improved accuracies and spatial/temporal resolutions. These capabilities have provided new insights into atmospheric flow phenomena, but they also should have a strong role in NWP model improvement. Insight into the nature of model errors can be gained by studying recurrent atmospheric flows, here a regional summertime diurnal sea breeze and subsequent marine-air intrusion into the arid interior of Oregon-Washington, where these winds are an important windenergy resource. These marine intrusions were sampled by three scanning Doppler lidars in the Columbia-River Basin as part of the Second Wind Forecast Improvement Project (WFIP2), using data from summer 2016. Lidar time-height cross sections of wind speed identified eight days when the diurnal-flow cycle, (peak wind speeds at midnight, afternoon minima) was obvious and strong. Eight-day composite time-height cross sections of lidar wind speeds are used to validate those generated by the operational NCEP-HRRR model. HRRR simulated the diurnal wind cycle, but produced errors in the timing of onset and significant errors due to a premature nighttime demise of the intrusion flow, producing low-bias errors of 6 m s-1 . Day-to-day and in the composite, whenever a marine intrusion occurred, HRRR made these same errors. The errors occurred under a range of gradient wind conditions indicating that they resulted from the misrepresentation of physical processes within a limited region around the measurement locations. Because of their generation within a limited geographical area, field-measurement programs can be designed to find and address the sources of these NWP errors.

Banta, Robert M.↗

DOE OSTI2021

Surrogate Modeling For Efficiently Accurately and Conservatively Estimating Measures of Risk

We present a surrogate modeling framework for conservatively estimating measures of risk from limited realizations of an expensive physical experiment or computational simulation. We adopt a probabilistic description of risk that assigns probabilities to consequences associated with an event and use risk measures, which combine objective evidence with the subjective values of decision makers, to quantify anticipated outcomes. Given a set of samples, we construct a surrogate model that produces estimates of risk measures that are always greater than their empirical estimates obtained from the training data. These surrogate models not only limit over-confidence in reliability and safety assessments, but produce estimates of risk measures that converge much faster to the true value than purely sample-based estimates. We first detail the construction of conservative surrogate models that can be tailored to the specific risk preferences of the stakeholder and then present an approach, based upon stochastic orders, for constructing surrogate models that are conservative with respect to families of risk measures. The surrogate models introduce a bias that allows them to conservatively estimate the target risk measures. We provide theoretical results that show that this bias decays at the same rate as the L 2 error in the surrogate model. Our numerical examples confirm that risk-aware surrogate models do indeed over-estimate the target risk measures while converging at the expected rate.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

A digital twin based on OpenFAST linearizations for real-time load and fatigue estimation of land-based turbines

Monitoring a wind turbine requires intensive instrumentation, which would be too cost-prohibitive to deploy to an entire wind plant. This work presents a technique that uses readily available measurements to estimate signals that would otherwise require additional instrumentation. This study presents a digital twin concept with a focus on estimating wind speed, thrust, torque, tower-top position, and loads in the tower using supervisory control and data acquisition (SCADA) measurements. The model combines a linear state-space model obtained using OpenFAST linearizations, a wind speed estimator, and a Kalman filter algorithm that integrates measurements with the state model to perform state estimations. The measurements are: top acceleration, generator torque, pitch, and rotational speed. The article extends previous work that derived the linear state-space model using a different method. The new implementation, based on OpenFAST linearization capability, allows for a systematic extension of the method to more states, inputs, outputs, and to the offshore environment. Results from the two methods are compared, and the validation is made with additional measurements using the GE 1.5-MW turbine located at the National Renewable Energy Laboratory test site. Real-time damage equivalent loads of the tower bottom moment are estimated with an average accuracy of approximately 10%. Overall, the results from this proof of concept are encouraging, and further application of the model will be considered.

17 WIND ENERGY↗

DOE OSTI2026

Beam-energy dependence of correlations between mean transverse momentum and anisotropic flow of charged particles in Au+Au collisions at RHIC

The correlation between the mean transverse momentum, [ p T ], and the squared anisotropic flow, $v^2_n$, on an event-by-event basis has been suggested to be influenced by the initial conditions in heavy-ion collisions. We present measurements of the variances and covariance of [ p T ] and $v^2_n$, along with their dimensionless ratio, for Au+Au collisions at various beam energies: $\sqrt{s_{NN}}$ = 14.6, 19.6, 27, 54.4, and 200 GeV. Our measurements reveal a distinct energy-dependent behavior in the variances and covariances. In addition, the dimensionless ratio displays a similar behavior across different beam energies. We compare our measurements with hydrodynamic models and similar measurements from Pb+Pb collisions at the Large Hadron Collider (LHC). These findings provide valuable insights into the beam energy dependence of the specific shear viscosity ( η/s ) and initial-state effects, allowing for differentiating between different initial-state models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Reaction Pathways and Energy Consumption in NH 3 Decomposition for H 2 Production by Low Temperature, Atmospheric Pressure Plasma

Pathways for NH 3 decomposition to N 2 and N 2 H 4 by atmospheric pressure nonthermal plasma are analyzed using a combination of molecular beam mass spectrometry measurements and zero-dimensional kinetic modeling. Experimental measurements show that NH 3 conversion and selectivity towards N 2 formation scale monotonically with the specific energy input into the plasma with ~ 100% selectivity to N 2 formation achieved at specific energy inputs above 0.12 J cm −3 (3.1 eV (molecule NH 3 ) −1 ). The kinetic model recovers these trends, although it underpredicts N 2 selectivity at low specific energy input. These discrepancies can be explained by the underestimation of reaction rate coefficients for reactions that consume N 2 H x species in collisions with H radicals and/or radial nonuniformities in power deposition, gas temperature, and species concentrations that are not represented by the plug flow approximation used in the model. The kinetic model shows that N 2 formation proceeds through N 2 H x decomposition pathways rather than NH x decomposition pathways in low temperature, atmospheric pressure plasma. Higher selectivity toward N 2 production can be achieved by operating at higher NH 3 conversion and with a higher gas temperature. Furthermore, the high energy cost of NH 3 decomposition by atmospheric pressure nonthermal plasma found in this work (25–50 eV (molecule NH 3 converted) −1 ; 17–33 eV (molecule H 2 formed) −1 ) is a result of the energy requirement for electron-impact dissociation of NH 3 and the significant re-formation of NH 3 by three-body recombination reactions between NH 2 and H.

Nonthermal plasma↗

DOE OSTI2022

Validating and optimizing mismatch tolerance of Doppler backscattering measurements with the beam model (invited)

In this work, we use the beam model of Doppler backscattering (DBS), which was previously derived from beam tracing and the reciprocity theorem, to shed light on mismatch attenuation. This attenuation of the backscattered signal occurs when the wavevector of the probe beam’s electric field is not in the plane perpendicular to the magnetic field. Correcting for this effect is important for determining the amplitude of the actual density fluctuations. Previous preliminary comparisons between the model and Mega-Ampere Spherical Tokamak (MAST) plasmas were promising. In this work, we quantitatively account for this effect on DIII-D, a conventional tokamak. We compare the predicted and measured mismatch attenuation in various DIII-D, MAST, and MAST-U plasmas, showing that the beam model is applicable in a wide variety of situations. Finally, we performed a preliminary parameter sweep and found that the mismatch tolerance can be improved by optimizing the probe beam’s width and curvature at launch. This is potentially a design consideration for new DBS systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Inverter Model Validation and Calibration Using Phasor Measurement Unit Data

As the penetration of inverter-based renewable energy resources increases in the power grid, especially at the distribution and microgrid levels, the need to accurately represent them in planning studies increases as well. However, due to the lack of well-established standard procedures, and vendor reluctance towards the detailed sharing of proprietary models, automated dynamic model validation and parameter calibration tools for inverter based resources (IBRs) remain scarce. This work presents a model validation and parameter calibration platform for representing IBRs with generic phasor-domain models. Phasor measurements of power system events are used for continuous validation using the data playback method, and model parameters are re-calibrated if a significant mismatch between measurements and model response is observed. Unique features of the proposed platform include- (a) an iterative Bayesian optimization approach towards parameter calibration to address a possible mismatch between the structures of generic models implemented in simulation softwares and actual commercial inverters, (b) error metrics designed to account for a possible mismatch between the time resolution of simulation and measurements, and (c) analysis of the measurement-simulation mismatch to provide guidance to engineering personnel regarding model shortcomings. The performance of the platform has been illustrated using both simulated data and field measurements to validate/calibrate inverter models in GridLAB-D.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2026

Stochastic Microgrid Scheduling With Chance‐Constrained Resilience Consideration

Traditionally, it is assumed that microgrids transition seamlessly from grid‐connected operation to islanded mode in the event of sudden main grid outages. In reality, the islanding process, especially unintentional islanding, is rarely seamless. Instead, it is subject to voltage and frequency fluctuations caused by the instantaneous disconnection of the point of common coupling (PCC) switch, variations in loads and renewable generation output and even the protection tripping of distributed energy resources (DERs). To mitigate these fluctuations and facilitate a smooth islanding process, we propose a stochastic microgrid scheduling model that incorporates chance‐constrained resilience measures. Specifically, the resilience measure is defined as the probability of successful islanding (PSI), that is, the probability that a microgrid can mitigate the generation‐demand imbalance caused by the disconnection of the PCC switch, variations in load and renewable generation and DER tripping. This measure is modelled using chance constraints. Unlike existing reliability and resilience indices, which typically neglect the possibility of microgrid/DER failure under extreme events and assume their survival while primarily focussing on reducing impact duration or magnitude, the proposed PSI‐based framework explicitly addresses microgrid and DER survival during the islanding transition. The formulated nonlinear chance constraints are approximated using a multiinterval approach and equivalently represented as a mixed‐integer linear programming (MILP) formulation. Case study results validate the proposed method, showing that the PSI estimation error is reduced to less than 8%, compared to approximately 28% with existing methods. Various sensitivity analyses on the DER tripping rate and PSI settings were performed to validate the robustness of the proposed method. In particular, the necessity of accounting for DER tripping in the PSI calculation was demonstrated.

chance constrained optimization↗

DOE OSTI2025

CuXASNet: Rapid and accurate prediction of copper L-edge x-ray absorption spectra using machine learning

In this work, we have developed CuXASNet, a dense neural network that predicts simulated Cu -edge x-ray absorption spectra (XAS) from atomic structures. Featurization of the Cu local environment is performed using a component of M3GNet, a graph neural network developed for predicting the potential energy surface. CuXASNet is trained on simulated spectra from FEFF9 at the multiple scattering level of theory, and can predict the and edges for Cu sites to quantitative accuracy. To validate our approach, we compare 14 experimental spectra extracted from the literature with the predictions of CuXASNet. The agreement of CuXASNet with experiments is shown by an average mean absolute error of 0.125 and an average Spearman's correlation coefficient of 0.891, which is comparable to FEFF9's values of 0.131 and 0.898 for the same metrics. As such, CuXASNet can rapidly predict a large number of -edge XAS spectra at the same accuracy as FEFF9 simulations. This can be used as a drop-in replacement for multiple scattering codes for fast screening of candidate atomic structure models of a measured system. This model establishes a general framework for Cu XAS prediction, and can be extended to more computationally expensive levels of theory and to other transition metal edges.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Modeling land use and land cover change: using a hindcast to estimate economic parameters in gcamland v2.0

Abstract. Future changes in land use and cover have important implications for agriculture, energy, water use, and climate. Estimates of future land use and land cover differ significantly across economic models as a result of differences in drivers, model structure, and model parameters; however, these models often rely on heuristics to determine model parameters. In this study, we demonstrate a more systematic and empirically based approach to estimating a few key parameters for an economic model of land use and land cover change, gcamland. Specifically, we generate a large set of model parameter perturbations for the selected parameters and run gcamland simulations with these parameter sets over the historical period in the United States to quantify land use and land cover, determine how well the model reproduces observations, and identify parameter combinations that best replicate observations, assuming other model parameters are fixed. We also test alternate methods for forming expectations about uncertain crop yields and prices, including adaptive, perfect, linear, and hybrid approaches. In particular, we estimate parameters for six parameters used in the formation of expectations and three of seven logit exponents for the USA only. We find that an adaptive expectation approach minimizes the error between simulated outputs and observations, with parameters that suggest that for most crops, landowners put a significant weight on previous information. Interestingly, for corn, where ethanol policies have led to a rapid growth in demand, the resulting parameters show that a larger weight is placed on more recent information. We examine the change in model parameters as the metric of model error changes, finding that the measure of model fitness affects the choice of parameter sets. Finally, we discuss how the methodology and results used in this study could be used for other regions or economic models to improve projections of future land use and land cover change.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Impact of ionization and transport on pedestal density structure in DIII-D and Alcator C-Mod

Abstract This paper investigates the role of ionization on the pedestal structure using both measurements and modeling for H-mode plasmas on DIII-D and Alcator C-Mod to enhance our ability to predict pedestal behavior in future pilot plants. The impact of the neutral penetration depth on the pedestal density is investigated using dimensionally matching hydrogen and deuterium DIII-D H-mode discharges at low and high electron density. The DIII-D Lyman- α diagnostic measurements show that hydrogen neutrals penetrate deeper inside the plasma on both the high field and low field side, while the pedestal electron density structure is similar for both isotopes. However, as the opaqueness increases we observe that the pedestal density gradient becomes stiff, similar to prior observations on DIII-D and C-Mod (Mordijck 2020 Nuclear Fusion 60 082006). In addition, these results also confirm prior measured and modeled poloidal asymmetries in neutral densities, indicating that to make transport predictions, 2D neutral modeling is necessary. The first direct validation of SOLPS-ITER for the measured brightness, emissivity and neutral densities for three different confinement regimes on C-Mod is introduced. The SOLPS-ITER model shows good agreement, within the constrains of the model for all regimes. In addition, a comparison of SOLPS-ITER modeling for DIII-D and C-Mod shows that as opaqueness increases, the role of divertor fueling and thus poloidal asymmetries in the neutral density profiles decreases. Based on these experimental and modeling results we estimate the size of a potential particle pinch using typical values for the diffusion coefficient for both DIII-D and C-Mod H-mode discharges.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Optical constants measurements of liquids for modeling aerosolized threats

Spectroscopic identification of aerosolized chemical threats is challenging due to the complex nature of the photon/particle interaction, as well as the diversity of possible particle sizes, morphologies, and compositions. Constructing a database of laboratory - measured transmittance spectra that covers each permutation is not practical. However, calculation of the spectra using the measured optical constants as a function of wavenumber, n(?) and k(?), for each of the liquids and/or solids composing the aerosol particles provides a viable alternative. These synthetic spectra (vis-à-vis laboratory-measured spectra) can be used to identify chemicals of interest and subtract out background interferents in field measurements. Using a well-established multiple pathlength approach, we measure the optical constants n/k for liquids that may be found as chemical species of interest or common background interferents aerosolized in plumes. These measurements are also used to generate several test case aerosol synthetic spectra.

Lockwood, Schuyler↗

DOE OSTI2025

Modeling Pb(II) Adsorption on Mineral Surfaces: Bridging Density Functional Theory and Experiment with Thermodynamic Insights

Despite decades of work on aqueous lead (Pb) adsorption on a-Fe2O3 (hematite) and a-Al2O3 (alumina), gaps between measurements and modeling obscure molecular-level understanding. Achieving well-matched geometries between theory and experimental for mineral-water interfaces is a hurdle, as surface functional group type and distribution must be accounted for in determining mechanisms. Additionally, computational methods that can describe the substrate are often not appropriate to capture aqueous effects. Progress requires focusing on well-studied and relevant systems, such as key facets (001),(012), and (110) of hematite and alumina, and ubiquitous contaminants such as aqueous Pb. In the past, bulk-parametrized bond-valence principles were used to rationalize Pb(II) adsorption trends. These approaches can break down at surfaces, where flexible bonding environments and adsorption-induced surface relaxations play a critical role. Here, we adapt and apply a density functional theory (DFT) and thermodynamics framework, integrating DFT-calculated energies with experimental data and electrochemical principles, to predict Pb(II) adsorption. Our model results capture trends across the full set of surfaces and predict that inner-sphere Pb(II) sorption on (001) alumina varies from unfavorable to weakly favorable across a range of pH conditions. This aligns with experiment insights that Pb(II) interacts at that surface through outer-sphere interactions. Extending to Fe(II) adsorption, we demonstrate a coverage-dependent site preference, potentially explaining disorder in overlayers grown by the oxidative adsorption of Fe(II) on hematite (001).

lead contamination↗