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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Pore-Scale Transport Effects in Electrochemical CO 2 Reduction on Gold via Coupled Microkinetic-Transport Modeling

A pore-resolved modeling framework is developed to quantify how pore-scale transport affects the intrinsic microkinetics of CO 2 -to-CO on Au. A DFT-informed microkinetic model is coupled self-consistently to a Generalized-Modified Poisson–Nernst–Planck (GMPNP) transport description in a single, electrolyte-filled cylindrical pore, allowing local concentrations and potential to feed back into site-specific reaction rates. FIB-SEM is used to determine pore sizes within realistic electrode materials. Across pore diameters, d p = 10–6000 nm, the surface-averaged CO 2 reduction rate is systematically reduced relative to the ideal microkinetic baseline where mass transport is not accounted for; the effectiveness factor 𝜂 𝑠,CO 2 , which quantifies this ratio, decreases rapidly at more negative potentials and is about 1% near −1.0 V vs SHE due to reactant depletion. Spatial maps reveal pore-bulk alkalization that emerges at higher cathodic bias, with a small, near-wall pH dip due to electrostatic repulsion of hydroxide at the cathode interface. For a fixed aspect ratio L p /d p , narrower pores exhibit larger 𝜂 𝑠,CO 2 by shortening diffusion paths, whereas variations in the aspect ratio L p /d p play a secondary role. A dimensionless analysis (surface/bulk Damköhler numbers) delineates operating regimes. In conclusion, this work offers a concept for incorporating microkinetic models into homogenized porous-electrode models through effectiveness factors and pore-size distribution.

Au-catalyst↗
DOE OSTI2022

Vapor detection and vapor pressure measurements of fentanyl and fentanyl hydrochloride salt at ambient temperatures

There is a need for non-contact, real-time vapor detection of drugs to combat illicit transportation and help curb the opioid epidemic. The low-volatility of drugs, like fentanyl, makes room temperature vapor detection of illicit drugs challenging, but feasible by atmospheric flow tube-mass spectrometry (AFT-MS). AFT-MS is a non-contact vapor detection approach capable of ultra-trace detection of drugs, including fentanyl and its analogs at low parts-per-quadrillion (ppqv) levels. The determination of vapor pressure values of fentanyl is necessary to understand potential vapor concentrations that may be available for detection. In this paper, vapor pressures of fentanyl free base and fentanyl hydrochloride salt (a common form of the illicit drug) were measured as a function of temperature at or near ambient conditions using the transpiration (gas saturation) method and AFT-MS. Based on our measurements, the vapor pressure of fentanyl at 25 °C is 9.0 × 10-14 atm (90 ppqv), and the vapor pressure of fentanyl hydrochloride at 25 °C is 1.8 x 10-17 atm (0.018 ppqv). We also demonstrate non-contact, real-time vapor detection of fentanyl. Preconcentration of vapors can further extend the detection capabilities. The collection, desorption, and detection of fentanyl vapors at ambient conditions was demonstrated for sampling times of seconds to an hour resulting in increased signal. AFT-MS is a viable detection method of fentanyl and other drugs for screening of packages and cargo.

atmospheric flow tube-mass spectrometry (AFT-MS), ↗
DOE OSTI2022

DFT-based QM/MM with Particle-Mesh Ewald for Direct, Long-Range Electrostatic Embedding

In this work, we present a DFT-based, QM/MM implementation with long-range electrostatic embedding achieved by direct real-space integration of the particle mesh Ewald (PME) computed electrostatic potential. The key transformation is the interpolation of the electrostatic potential from the PME grid to the DFT quadrature grid, from which integrals are easily evaluated utilizing standard DFT machinery. We provide benchmarks of the numerical accuracy with choice of grid size and real-space corrections, and demonstrate that good convergence is achieved while introducing nominal computational overhead. Furthermore, the approach requires only small modification to existing software packages, as is demonstrated with our implementation in the OpenMM and Psi 4 software. After presenting convergence benchmarks, we evaluate the importance of long-range electrostatic embedding in three solute/solvent systems modeled with QM/MM. Water and BMIM/BF 4 ionic liquid were considered as "simple" and "complex" solvents respectively, with water and p-phenylenediamine (PPD) solute molecules treated at QM level of theory. While electrostatic embedding with standard real-space truncation may introduce negligible error for simple systems such as water solute in water solvent, errors become more significant when QM/MM is applied to complex solvents such as ionic liquids. An extreme example is the electrostatic embedding energy for oxidized PPD in BMIM/BF 4 for which real-space truncation produces severe error even at 2-3 nm cutoff distances. This latter example illustrates that utilization of QM/MM to compute redox potentials within concentrated electrolytes/ionic media requires carefully chosen long-range electrostatic embedding algorithms, with our presented algorithm providing a general and robust approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A Gaussian field approach to the planar electric double layer structures in electrolyte solutions

Here, in this work, the planar, electric, double-layer structures of non-polarizable electrodes in electrolyte solutions are studied with Gaussian field theory. A response function with two Yukawa functions is used to capture the electrostatic response of the electrolyte solution, from which the modified response function in the planar symmetry is derived analytically. The modified response function is further used to evaluate the induced charge density and the electrostatic potential near an electrode. The Gaussian field theory, combined with a two-Yukawa response function, can reproduce the oscillatory decay behavior of the electric potentials in concentrated electrolyte solutions. When the exact sum rules for the bulk electrolyte solutions and the electric double layers are used as constraints to determine the parameters of the response function, the Gaussian field theory could at least partly capture the nonlinear response effect of the surface charge density. Comparison with results for a planar electrode with fixed surface charge densities from molecular simulations demonstrates the validity of Gaussian field theory.

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

Ultrasonic Characterization of Ethylene Vinyl Acetate (EVA) Crosslinking for Quality Assurance and Lamination Process Control (US-Xlink)

Module makers strive to cut lamination processing times to enhance production throughput and reduce costs. If overdone, this might lead to poor EVA quality due to incomplete EVA crosslinking and a large concentration of potentially harmful reactants. Those deficiencies are frequently missed during production quality testing as initially their impact on power output is small. Additionally, the crosslinking agent is frequently inhomogeneously dispersed across the EVA foils such that local destructive characterization procedures such as differential scanning calorimetry (DSC), Soxhlet extraction, swelling methods, or mechanical tests provide only a limited amount of information. However, these defects and inhomogeneities can become considerably more important during field operation, dramatically reducing long-term power yield, and increasing LCOE. Examples of typical long-term module degradation modes relating to poor lamination process conditions include cell breakage, corrosion of the metallization, delamination, and local quality deficiencies. To provide reliable material characterization in a manufacturing setting, we devised a non-destructive technology that uses ultrasound to evaluate the quality of interface adhesion and the degree of crosslinking. As a calibration reference, DSC measurements were employed. Although the potential of ultrasonic approaches for this purpose has already been noted, those previous methods were generally limited to local qualitative measurements. Furthermore, variations in EVA thickness and temperature had a substantial impact on them. The solution we propose solves these limitations by employing ultrasonic absorption rather than relying solely on sound velocity data.

14 SOLAR ENERGY↗
DOE OSTI2024

An Assessment of the Safeguards Implications of Particle and Alloy Formation in MSRs

Molten salt reactors (MSRs) present unique challenges for applying safeguards measures and differ significantly from traditional nuclear reactors. Although the special fissionable materials within MSRs principally exist as dissolved species within the fuel salt, key actinides of interest may also be converted to solid phases including alloys and precipitated oxides via chemical and electrochemical reactions. These solid-phase components will complicate the nuclear material accounting and control (NMAC) approaches that have, so far, primarily targeted measurements of the liquid salt itself. For example, most of the proposed monitoring and characterization methods for MSRs are reliant on homogeneity of the salt and the ability to maintain accountable materials in solution. Solid deposits and particulates could invalidate the assumption of homogeneity and necessitate the use of new models and measurement tools to permit a full accounting of all nuclear material in an MSR. To address this, the likelihood of solids formation in MSRs, estimated the rate at which these solids could form, and assessed the monitoring tools that are available to account for the presence of these materials were examined. Specifically, three solid forming mechanisms were investigated, including (1) the accumulation of actinides within the MSR’s structural materials due to alloying, (2) the accumulation of actinides within noble metal fission product particulates, and (3) the generation of actinide oxides from interactions with salt impurities. These modeling-informed studies were completed with considerations to both fluoride- and chloride-containing salts. It was determined that, although measurable amounts of special fissionable material were expected to alloy with the structural elements and fission products, the predicted amounts were below levels considered as significant quantities (SQ) by the International Atomic Energy Agency (IAEA). However, it was determined that sufficiently large oxygen concentrations could potentially lead to significant quantities of special fissionable material being converted to solid oxide phases. As such, a comparative study of technologies that are commercially available to assist in monitoring and accountancy of this material was presented. Policy implications, design recommendations, and suggestions for follow-on experimental work were also presented to further assist reactor vendors in designing and controlling the fuel salt chemistry to address potential safeguards considerations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Investigation of Potential Routes for Titanium and Mercury Concentrations within Salt Waste Processing Facility

Savannah River National Laboratory (SRNL) has been requested by Savannah River Mission Completion (SRMC)/ Salt Waste Processing Facility (SWPF) personnel to investigate the potential routes for titanium and mercury accumulations within the SWPF Flowsheet. The first part of this work examined how various forms of mercury can migrate through the solvent extraction system. This entailed single stage distribution tests, a multi-stage Extraction-Scrub-Strip (ESS) test, and a detailed speciation analysis of several salt batch feed samples.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Using soil library hyperspectral reflectance and machine learning to predict soil organic carbon: Assessing potential of airborne and spaceborne optical soil sensing

Soil organic carbon (SOC) is a key variable to determine soil functioning, ecosystem services, and global carbon cycles. Spectroscopy, particularly optical hyperspectral reflectance coupled with machine learning, can provide rapid, efficient, and cost-effective quantification of SOC. However, how to exploit soil hyperspectral reflectance to predict SOC concentration, and the potential performance of airborne and satellite data for predicting surface SOC at large scales remain relatively underknown. Here, this study utilized a continental-scale soil laboratory spectral library (37,540 full-pedon 350–2500 nm reflectance spectra with SOC concentration of 0–780 g·kg –1 across the US) to thoroughly evaluate seven machine learning algorithms including Partial-Least Squares Regression (PLSR), Random Forest (RF), K-Nearest Neighbors (KNN), Ridge, Artificial Neural Networks (ANN), Convolutional Neural Networks (CNN), and Long Short-Term Memory (LSTM) along with four preprocessed spectra, i.e. original, vector normalization, continuum removal, and first-order derivative, to quantify SOC concentration. Furthermore, by using the coupled soil-vegetation-atmosphere radiative transfer model, we simulated twelve airborne and spaceborne hyper/multi-spectral remote sensing data from surface bare soil laboratory spectra to evaluate their potential for estimating SOC concentration of surface bare soils. Results show that LSTM achieved best predictive performance of quantifying SOC concentration for the whole data sets (R 2 = 0.96, RMSE = 30.81 g·kg –1 ), mineral soils (SOC ≤ 120 g·kg –1 , R 2 = 0.71, RMSE = 10.60 g·kg –1 ), and organic soils (SOC > 120 g·kg –1 , R 2 = 0.78, RMSE = 62.31 g·kg –1 ). Spectral data preprocessing, particularly the first-order derivative, improved the performance of PLSR, RF, Ridge, KNN, and ANN, but not LSTM or CNN. We found that the SOC models of mineral and organic soils should be distinguished given their distinct spectral signatures. Finally, we identified that the shortwave infrared is vital for airborne and spaceborne hyperspectral sensors to monitor surface SOC. This study highlights the high accuracy of LSTM with hyperspectral/multispectral data to mitigate a certain level of noise (soil moisture <0.4 m 3 ·m –3 , green leaf area < 0.3 m 2 ·m –2 , plant residue <0.4 m 2 ·m –2 ) for quantifying surface SOC concentration. Forthcoming satellite hyperspectral missions like Surface Biology and Geology (SBG) have a high potential for future global soil carbon monitoring, while high-resolution satellite multispectral fusion data can be an alternative.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Shallow- and deep-convection characteristics in the greater Houston, Texas, area using cell tracking methodology

The convective lifecycle, from initiation to maturity and dissipation, is driven by a combination of kinematic, thermodynamic, microphysical, and radiative processes that are strongly coupled and variable in time and space. Weather radars have been traditionally used to provide various convective-cloud characteristics. Here, we analyzed climatological convective-cell radar characteristics to obtain and assess the diurnal cycles of three convective-cell types – shallow, modest deep, and vigorous deep convective cells – that formed in the greater Houston area, using the National Weather Service radar from Houston, Texas, and a multi-cell identification and tracking algorithm. The examined dataset spans 4 years (2018–2021) and covers the warm-season months (June to September) in those years. The analysis showed clear diurnal cycles in cell initiation (CI) consistent with the sea breeze circulation and showed diurnal and normalized lifetime relationships in cell evolution parameters (e.g., maximum reflectivity, echo-top height, Geostationary Operational Environmental Satellite-16 (GOES-16) channel 13 brightness temperature, and the height of maximum reflectivity). The cell evolution is well represented by relationships between (1) the height and value of the maximum radar reflectivity, (2) the minimum GOES-16 channel 13 brightness temperature and the maximum vertically integrated liquid, (3) the maximum reflectivity and columnar-average reflectivity, and (4) the echo-top ascent rate and cell lifetime. The relationships presented herein help to identify the cell lifecycle stages such as early shallow convection, vigorous vertical development, anvil development, and convective core dissipation. GOES-16 Aerosol Optical Depth values are also used as a proxy for cell initiation aerosol concentrations to investigate any potential relationships between initiation location and aerosol concentration. Overall, no significant relationships between initiation location and aerosol concentration were found for the three cell types investigated, but there are some minor differences in the pre-CI aerosol optical depth for vigorous deep convective cells.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Multiscale Modeling Framework for Lithium Nucleation in 3D Porous Carbon Anodes

Porous carbon scaffolds offer a promising route for mitigating non-uniform lithium (Li) plating to enhance the safety and longevity of Li metal batteries. However, the influence of microstructural morphology on Li nucleation is not well understood. Here, we present a multiscale modeling framework to investigate how the porous microstructure of carbon materials affects Li nucleation behavior. Ab initio molecular dynamics simulations quantify the nucleation energy barriers of Li on graphene as a function of Li content, surface curvature, and applied potential, providing key parameters for a classical nucleation theory (CNT) model. From macroscale half-cell simulations, we obtained Li concentration and electrical potential profiles to define boundary conditions for mesoscopic simulations. At the mesoscale, three distinct synthetic 3D microstructures with different porosities and characteristic feature sizes are generated to resolve local distributions of Li flux, current density, and mechanical stress. These outputs are integrated into the CNT model to map spatial variation in nucleation rates. Our findings reveal trade-offs between suppressing nucleation rates and achieving spatial uniformity, offering design guidelines for optimizing porous carbon anodes to balance nucleation control and mechanical integrity.

Materials science↗
DOE OSTI2024

Characterizing Radium Distributions, Source Attribution and Impacts from Marcellus Produced Water

This presentation characterizes spatial trends in radium (Ra) concentrations, sources, and potential impacts generated from Marcellus Shale produced waters. Here, we combine previously published produced water data with additional Ra activity measurements extracted from residual waste reports submitted to the Pennsylvania Department of Environmental Protection from 2012-2023. This is the largest, spatially referenced compilation of Ra activity measurements from produced water sourced from the Marcellus Shale to date. The median Marcellus Shale produced water Ra activity presented here is 6,906 pCi/L (interquartile range = 12,515 pCi/L). Radium activities in the positively skewed dataset can exceed 30,000 pCi/L in some parts of the state. The regional trends in Ra concentrations and isotopic ratios will be characterized and potential environmental and health implications discussed.

Mackey, Justin↗
DOE OSTI2024

Microbial Proxies for Anoxic Microsites Vary with Management and Partially Explain Soil Carbon Concentration

Anoxic microsites are potentially important but unresolved contributors to soil organic carbon (C) storage. How anoxic microsites vary with soil management and the degree to which anoxic microsites contribute to soil C stabilization remain unknown. Sampling from four long-term agricultural experiments in the central United States, we examined how anoxic microsites varied with management (e.g., cultivation, tillage, and manure amendments) and whether anoxic microsites determine soil C concentration in surface (0–15 cm) soils. We used a novel approach to track anaerobe habitat space and, hence, anoxic microsites using DNA copies of anaerobic functional genes over a confined volume of soil. No-till practices inconsistently increased anoxic microsite extent compared to conventionally tilled soils, and within one site organic matter amendments increased anaerobe abundance in no-till soils. Across all long-term tillage trials, uncultivated soils had ~2–4 times more copies of anaerobic functional genes than their cropland counterparts. Finally, anaerobe abundance was positively correlated to soil C concentration. Even when accounting for other soil C protection mechanisms, anaerobe abundance, our proxy for anoxic microsites, explained 41% of the variance and 5% of the unique variance in soil C concentration in cropland soils, making anoxic microsites the strongest management-responsive predictor of soil C concentration. Our results suggest that careful management of anoxic microsites may be a promising strategy to increase soil C storage within agricultural soils.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Assessment of Potential Dose and Environmental Impacts from Proposed Testing at the INL Radiological Response Training Range

This assessment uses screening-level models to calculate potential environmental impacts from proposed tests at the Idaho National Laboratory (INL) Radiological Response Training Range (RRTR) site. Proposed tests could be conducted using 11 different radioactive material types that include K2O, LaBr3, KBr, Cu, Zr, F, Ga, Ga2O3, NaNO2, Ga-68, and Tc-99m. The tests could potentially release radioactive material to the atmosphere and radionuclides and other contaminants to the soil, which could leach into the unsaturated zone and migrate to the aquifer. Atmospheric transport of radionuclides to potential human receptors and time-integrated air concentrations were calculated with a Gaussian plume model and three years of hourly meteorological data. Potential surface-soil impacts were calculated with the computer program mixing-cell model (MCM). Groundwater impacts were calculated with the computer programs MCM and GWSCREEN. Radiological doses from potential atmospheric releases were calculated for public receptors off the INL Site and for workers at nearby INL facilities. Results were compared to regulatory dose limits. Maximum potential groundwater concentrations were estimated in the aquifer below the NSTR site and compared to drinking water standards or risk-based screening levels for resident tap water. Soil concentrations were calculated and compared to risk-based screening levels for workers and potential future residents. All impacts were estimated assuming 12 tests are conducted annually using all 11 material types for a period of 15 years. This document provides the resources to enable a subject matter expert in the field of environmental assessments to replicate the modeling and calculations. The methodology and parameters are presented in the text. All electronic files, including computer-code input, output, executable files, batch files, scripts, and spreadsheet files are contained in a zip file that can be accessed by selecting “Additional Information” (select Native File) in the INL Electronic Document Management System (EDMS). It is highly unlikely the test scenarios evaluated in this ECAR will adversely impact human health based on comparisons of calculated dose and concentration against regulatory standards and risk-based screening levels. Conservative estimates of dose to workers and the public from atmospheric transport of possible radionuclide releases are far below federal radiation protection standards. Conservative estimates of potential contaminant concentrations in groundwater are less than federal drinking water standards or screening levels. Predicted radionuclide concentrations in surface soils are below risk-based screening levels, except for Ge-68 (material Ga-68) for the worker. The Ge-68 soil concentration can be made less than the worker PRG, if the number of annual tests using Ga-68 is reduced from 12 to 6. However, the sum of ratios still exceeds one because of the high K-40 ratio. If the EF of the worker (number of days the worker is in the contaminated testing area) is reduced from 225 days/yr (default value for full time worker) to 112 days/yr, the Ge-68 ratio is less than one and the sum of ratios is less than one. Actual radiation doses and groundwater and surface-soil concentrations are likely to be much less than those calculated because of the conservative assumptions and parameters employed in the modeling. For example, atmospheric-transport calculations assume the entire inventory of each material type is readily released to the atmosphere and no plume deposition, depletion, or radioactive decay occurs during transport. The calculations also assume the same meteorological conditions (e.g., wind velocity, wind direction, stability class) that produce the maximum 95th percentile concentration (i.e., concentration representing the 95th percentile of a distribution of concentrations derived from 3 years of hourly meteorological data) at each receptor location are the same for all 12 tests during the year, and each receptor is assumed to be present during all 12 tests. The surface-soil assessment assumes the entire inventory of each test is deposited in the top 5 cm of soil. No atmospheric dispersal is assumed, and the radionuclides are subject only to leaching and radioactive decay. The groundwater-pathway modeling is conservative in that it is one-dimensional in the unsaturated zone (no lateral spreading/dilution) and assumes the entire inventory of contaminants infiltrates into the ground at the same location for every test. This is especially conservative for particulate radionuclides because they would have to dissolve or corrode first and some would be dispersed into the atmosphere. The groundwater receptor is also assumed to consume water directly from a hypothetical well positioned in the location of maximum concentration. In addition, conservative degradation rates were used, and volatilization was not considered for the nonradioactive chemical

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Assessment of Potential Dose and Environmental Impacts from Proposed Testing at the INL National Security Test Range

This assessment uses screening-level models to calculate potential environmental impacts from proposed tests at two locations at the Idaho National Laboratory (INL) National Security Test Range (NSTR) site. Proposed tests could be conducted using 11 different radioactive material types that include K 2 O, LaBr 3 , KBr, Cu, Zr, F, Ga, Ga 2 O 3 , NaNO 2 , Ga-68, and Tc-99m. The tests could potentially release radioactive material to the atmosphere and radionuclides and other contaminants to the soil, which could leach into the unsaturated zone and migrate to the aquifer. Atmospheric transport of radionuclides to potential human receptors and time-integrated air concentrations were calculated with a Gaussian plume model and three years of hourly meteorological data. Potential surface-soil impacts were calculated with the computer program mixing-cell model (MCM). Groundwater impacts were calculated with the computer programs MCM and GWSCREEN. Radiological doses from potential atmospheric releases were calculated for public receptors off the INL Site and for workers at nearby INL facilities. Results were compared to regulatory dose limits. Maximum potential groundwater concentrations were estimated in the aquifer below the NSTR site and compared to drinking water standards or risk-based screening levels for resident tap water. Soil concentrations were calculated and compared to risk-based screening levels for workers and potential future residents. All impacts were estimated based on the assumption that 12 tests are conducted annually using all 11 material types for 15 years. This document provides the resources to enable a subject matter expert in the field of environmental assessments to replicate the modeling and calculations. The methodology and parameters are presented in the text. All electronic files, including computer-code input, output, executable files, batch files, scripts, and spreadsheet files, are contained in a zip file that can be accessed by selecting “Additional Information” (select Native File) in the INL Electronic Document Management System (EDMS). It is highly unlikely the test scenarios evaluated in this ECAR will adversely impact human health based on comparisons of calculated dose and concentration against regulatory standards and risk-based screening levels. Conservative estimates of dose to workers and the public from atmospheric transport of possible radionuclide releases are far below federal radiation protection standards. Conservative estimates of potential contaminant concentrations in groundwater are less than federal drinking water standards or screening levels. Predicted radionuclide concentrations in surface soils are below risk-based screening levels, except for Ge-68 (material Ga-68) for the worker. The Ge-68 soil concentration can be made less than the worker PRG, if the number of annual tests using Ga-68 is reduced from 12 to 6. However, the sum of ratios still exceeds one because of the high K-40 ratio. If the EF of the worker (number of days the worker is in the contaminated testing area) is reduced from 225 days/yr (default value for full time worker) to 112 days/yr, the Ge-68 ratio is less than one and the sum of ratios is less than one. Actual radiation doses and groundwater and surface-soil concentrations are likely to be much less than those calculated because of the conservative assumptions and parameters employed in the modeling. For example, atmospheric-transport calculations assume the entire inventory of each material type is readily released to the atmosphere and no plume deposition, depletion, or radioactive decay occurs during transport. The calculations also assume the same meteorological conditions (e.g., wind velocity, wind direction, stability class) that produce the maximum 95th percentile concentration (i.e., concentration representing the 95th percentile of a distribution of concentrations derived from 3 years of hourly meteorological data) at each receptor location are the same for all 12 tests during the year, and each receptor is assumed to be present during all 12 tests. The surface-soil assessment assumes the entire inventory of each test is deposited in the top 5 cm of soil. No atmospheric dispersal is assumed, and the radionuclides are subject only to leaching and radioactive decay. The groundwater-pathway modeling is conservative in that it is one-dimensional in the unsaturated zone (no lateral spreading/dilution) and assumes the entire inventory of contaminants infiltrates into the ground at the same location for every test. This is especially conservative for particulate radionuclides because they would have to dissolve or corrode first and some would be dispersed into the atmosphere. The groundwater receptor is also assumed to consume water directly from a hypothetical well positioned in the location of maximum concentration. In addition, conservative degradation rates were used, and volatilization was not considered for the nonradradioactive chemicals modeled. And finally, the calculations assume all 12 tests will be performed at the same place at both locations, and all 11 radioactive material types will be used for each test. This is conservative because it is anticipated that no more than two material types will be used per test.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2026

Electrostatic Gating of Ionic Conductance through Heterogeneous van der Waals Nanopores

Nanofluidic ionic transistors typically require gate voltages above 1 V and operate only at submillimolar ionic strengths, limiting their biocompatible applications. We demonstrate ionic transistors consisting of single sub-10 nm nanopores drilled in van der Waals (vdW) heterostructures with internal gate electrodes made of few-layer graphene. These devices deliver up to 10-fold current modulation at gate voltages as low as 0.3 V in 10 mM KCl, and ∼2-fold modulation at near-physiological 100 mM KCl. Baseline conductance with no gate shows surface-charge-dominated transport below 100 mM KCl, consistent with negatively charged hBN walls and ∼5 nm opening of the pores. The surface charge and the electrochemical asymmetry introduced by the three-electrode configuration govern the device’s behavior: negative gate voltage (V G ) enriches ionic concentrations and enhances current, whereas positive V G induces a local depletion zone that suppresses transport. The current modulation by V G is dependent on the polarity of the transmembrane potential and leads to ion current rectification. Molecular dynamics simulations of a nanopore in a hBN–graphene–hBN stack reveal confinement and surface charge-dependent suppression of the relative permittivity of interfacial water. Continuum modeling with radially varying interfacial water permittivity reproduces the asymmetric I–V characteristics and explains how the embedded gate sculpts local potential and ion concentrations. By enabling sub-0.5 V control of ionic transport at up to 100 mM salt concentrations, these devices address a key need in nanofluidics to create low-power ionic circuits and biosensing.

Materials science↗
DOE OSTI2026

Evaluating Np(v) disproportionation: effect of Np concentration

The role of Np(V) concentration as a potential chemical driver of Np(V) disproportionation was investigated by probing Np redox chemistry in two different acid media using visible-near-infrared absorbance spectroscopy. In situ spectroscopy of chemically and electrochemically manipulated Np oxidation states at molar concentrations of Np underscores the difficulty in stabilizing pure Np(V), even in dilute acid. A Np(VI) component coexisting with the majority Np(V) component was observed in both HNO 3 and HCl. Electrochemical tuning and subsequent spectroscopic analysis of the Np(VI/V) ratio revealed neptunyl self-complexation as a key mechanism occurring in both acid media. Chemical reduction of the Np(VI) component and stabilization of a minor Np(IV) component in HNO 3 were observed; however, spectral data indicated that these two oxidation states were not observed to coexist, and pure Np(V) was stabilized only briefly. These findings demonstrate that high Np concentrations significantly affect the redox chemistry of Np in acidic solutions. Finally, the occurrence of Np(V) disproportionation could not be definitely determined by spectral data, but other mechanisms such as self-complexation and radiolysis, which potentially compete with disproportionation, must be considered.

Gilson, Sara E. [Oak Ridge National Laboratory (OR↗
DOE OSTI2024

Topology optimization for the full-cell design of porous electrodes in electrochemical energy storage devices

In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and electrolyte concentration. The system consists of three materials, namely pure liquid electrolyte and the porous solids of the anode and cathode, for which we determine the optimal placement. We use separate electronic potentials to model each electrode, which allows interdigitated designs. As a result, a penalization is required to ensure that the anode and cathode do not touch, i.e., causing a short circuit. We compare multiple 2D designs generated for different fixed conditions, e.g. material properties. A 3D design with complex channel and interlocked structure is also created. All optimized designs are far superior to the traditional monolithic electrode design with respect to energy storage metrics. We observe up to a 750% increase in energy storage for cases with slow effective ionic diffusion within the porous electrode.

25 ENERGY STORAGE↗
DOE OSTI2025

Modeling kinetic effects of charged vacancies on electromechanical responses of ferroelectrics: Rayleighian approach

Understanding the time-dependent effects of charged vacancies on the electromechanical responses of materials is at the forefront of research for designing materials exhibiting metal-insulator transitions and memristive behavior. A Rayleighian approach is used to develop a model for studying the nonlinear kinetics of the reaction leading to generation of vacancies and electrons via the dissociation of vacancy-electron pairs. Also, diffusion and elastic effects of charged vacancies are considered to model polarization-electric potential and strain-electric potential hysteresis loops. The model captures multiphysics phenomena by introducing couplings among polarization, the electric potential, stress, strain, and concentrations of charged (multivalent) vacancies and electrons (treated as classical negatively charged particles), where the concentrations can vary due to association-dissociation reactions. A derivation of coupled time-dependent equations based on the Rayleighian approach is presented. Three limiting cases of the governing equations are considered, highlighting the effects of (1) nonlinear reaction kinetics on the generation of charged vacancies and electrons, (2) Vegard's law (i.e., the concentration-dependent local strain) on asymmetric strain-electric potential relations, and (3) coupling between a fast component and the slow component of the net polarization on the polarization-electric-field relations. The Rayleighian approach discussed in this work should pave the way for developing a multiscale modeling framework in a thermodynamically consistent manner while capturing multiphysics phenomena in ferroelectric materials. Published by the American Physical Society 2025

Kumar, Rajeev (ORCID:0000000194943488)↗