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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

National Security Programs - Cyber: MMAREJBLIGE – Modular Multi Agent Grid Emulation for Joined Breakdowns in Linked Generative Emulations - 23-0644

Modular Multi Agent Grid Emulations for Joined Breakdowns in Linked Generative Emulations (MMAREJBLIGE) introduces an agent-based modeling framework into real-time cyber-physical emulation to achieve a context-aware environment that introduces operator/attacker/external-condition variability to improve emulation fidelity and testing rigor. We detail our agent framework design, internal communication via message passing, and time synchronization, as well as the individual components of the system. We include a brief analysis of several scenarios run on a real-time, hardware-in-the-loop, Industrial Control Systems (ICS) test-bed which include normal operation, physical disruption, disruption with mitigation, and disruption with mitigation during a cyber denial-of-service (DOS) attack.

42 ENGINEERING↗
DOE OSTI2026

Deep Learning and Photogrammetric Reconstruction for Automated Crack Detection and Dimensional Measurement in Mining Operations

Surface crack detection and dimensional measurement at active mining sites present significant safety and operational challenges. Manual inspection methods are labor-intensive, spatially incomplete, and expose personnel to hazardous environments, while existing automated approaches have been developed primarily for concrete civil infrastructure and have not been validated on the complex, variable surfaces characteristic of mining environments. This dissertation presents an automated pipeline that integrates deep learning semantic segmentation with Structure-from-Motion photogrammetry to detect surface cracks and measure their aperture, length, and vertical displacement from standard RGB imagery acquired during routine Uncrewed Aerial Vehicle (UAV) survey operations, without requiring additional sensor hardware or manual measurement. The pipeline combines a U-Net architecture with an EfficientNet-B0 encoder, pretrained on the SDNET2018 concrete crack dataset and fine-tuned on a mining-specific dataset spanning laboratory concrete specimens, coal refuse impoundment embankments, and post-blast limestone quarry benches. Photogrammetric reconstruction is performed using COLMAP Structure-from-Motion and Multi-View Stereo, with crack segmentation masks projected into the reconstructed point cloud to enable three-dimensional vertical displacement measurement through local plane fitting and bimodal surface detection. The pipeline was validated across 36 controlled laboratory specimens at three imaging distances and four vertical displacement levels, achieving aperture measurement RMSE of 0.047 cm and R² of 0.954, and vertical displacement RMSE of 0.140 cm and R² of 0.966, against independent caliper measurements. Field application at a coal refuse impoundment in southwestern Pennsylvania detected 71 crack components across the embankment crest, with a dominant longitudinal crack exhibiting aperture values reaching 28 cm and a 95th percentile vertical displacement of 35.53 cm, consistent in magnitude and spatial distribution with simultaneously acquired LiDAR-derived estimates. Application across four post-blast limestone quarry bench datasets in California successfully characterized blast-induced fracture networks at ground sampling distances ranging from 0.59 to 1.23 cm/pixel, with detected crack geometries physically consistent with observable surface conditions at each site. The results demonstrate that deep learning-based crack detection and photogrammetric measurement can be integrated into routine UAV inspection workflows at mining sites, providing repeatable, scalable, and quantitative crack characterization across surface types, crack scales, and displacement magnitudes not previously addressed in the literature. The pipeline requires no dedicated surveying equipment beyond the UAV platforms already deployed at mine sites for survey and monitoring purposes, supporting practical adoption within existing operational workflows.

Crack detection, Dimensional Measurement↗
DOE OSTI2025

Modeling neutral defects in III-V ternary alloys with a special quasirandom structure: Analysis of As- and III-site point defects in InGaAs

While first-principles density functional theory modeling has become a vital tool to investigate defect properties in semiconductors, the lack of crystalline periodicity in pseudobinary random composition alloys, such as In 1−𝑥 ⁢Ga 𝑥 ⁢As, complicates such analyses. We present a simulation strategy to systematically take into account the variability in the local defect environment in order to predict statistical properties of neutral intrinsic defects in In 1−𝑥⁢ Ga 𝑥 ⁢As. We use a comprehensive sampling from a modest-sized 64-atom special quasirandom structure (SQS) to define a statistically representative set of defects, and use a 512-atom hypercell, a 2 × 2 × 2 supercell of SQS supercells, to achieve cell-size convergence. We articulate an equivalent site principle and describe how it constrains atomic chemical reference energies in computation of defect formation energies in pseudobinary alloys. A simple protocol for estimating reference energies for the Ga and In atoms sharing the III site succeeds in obtaining the equivalence of defects at Ga-sites and In sites in the SQS supercell, (<30 meV differences in average formation energies). For III-site defects, such as the As antisite As III , the statistical variability in formation energies is modest, ≈ 0.1–0.2 eV. The variability in formation energy at As-site defects, such as the As vacancy 𝑣 As , can be much larger, >1 eV. The As antisite is shown to be a low-energy defect and the most likely to be present in as-grown materials, just as in GaAs. All other defects are higher-energy defects unlikely to be important in native material, but potentially important in radiation-damaged material. With a strong variability in defect energies, especially on the As-site, explicit consideration of statistical variability due to compositional randomness will be imperative for meaningful and quantitative comparisons to experiment.

Density functional theory↗
DOE OSTI2026

Validating corrosion models: Influence of physical properties

In chloride containing environments, two metals in physical contact can undergo galvanic corrosion limiting the lifetime of components. Being able to accurately predict galvanic corrosion damage distributions over time has not been widely presented in literature. Therefore, Finite Element Method (FEM) corrosion models were experimentally validated for two galvanic couples as a function of governing equations, environment, anode material, anode:cathode ratio, and time. Carbon steel/stainless steel (CS/SS) and zinc/stainless steel (Zn/SS) galvanic couples were exposed to NaCl solutions at room temperatures for up to 14 days. For the galvanic couples and environments, the Laplace equation with variable conductivity and reactions was sufficient to model the experimental corrosion damage. Increasing the chloride concentration for the CS/SS galvanic couple, regardless of the anode:cathode ratio, decreased the observed and modeled corrosion damage. Decreasing the anode:cathode ratio (i.e., increasing the cathode length), increased the experimentally observed and modeled corrosion damage. For small anode:cathode ratios, the governing equations deviate over long time periods with the Nernst-Plank equation being conservative. For the Zn/SS galvanic couple, the cathode length controls the dominant cathodic reduction reaction. For small cathode lengths, the hydrogen evolution reaction is dominant. For larger cathode lengths, the oxygen reduction reaction is dominant. The results are discussed with regard to the influence of solution chemistry, ohmic drop, and governing reactions. Overall, validated FEM models were presented, and the resultant models, physics, and mechanisms can be applied to other corrosion scenarios with confidence.

Carbon steel↗
DOE OSTI2025

Techno-Economic Analysis of Compressed Air Energy Storage and Hydrogen Production from Variable Renewable Energy

This study presents the techno-economic analysis (TEA) results of integrating electrolysis hydrogen (H 2 ) production, compressed air energy storage (CAES), and H 2 -fired combustion turbines in a high variable renewable energy (VRE) market environment. The inconsistent nature of VRE creates challenges for power producers in maintaining a stable electrical grid as it is increasingly utilized. The mission of the National Energy Technology Laboratory (NETL) is driving innovation and delivering energy solutions, and a multiangle approach involving H 2 production, energy storage, and next-level H 2 -fired combustion turbine generator (CTG) technologies could provide one solution for the nation’s growing electrical grid issues with increasing VRE sources. The H 2 production and CAES concept were investigated due to its ability to provide utility-scale H 2 -fueled power generation with large-scale energy storage capabilities. Two facilities with CAES and natural gas-fired CTGs (in McIntosh, Alabama, and Huntorf, Germany) have been operating for decades. In contrast, this study investigates the potential to replace the natural gas fuel with H 2 fuel. This concept has been publicly presented by both Siemens Energy and Bechtel Global Engineering, Construction & Project Management (Bechtel) at two different power generating levels. The CAES and air expansion/combustion turbine power generation in this study are primarily based on the Siemens Energy system (Bailie, Aug. 10-11, 2021) (Scheller, Feb. 21, 2023). The inclusion of a H 2 turboexpander generator is from Bechtel (Gülen, Sep. 6, 2022). A block flow diagram of the proposed process is illustrated in Exhibit ES-1.

08 HYDROGEN↗
DOE OSTI2026

Autonomous monitoring of algal biomass: Success stories and lessons learned from long-term field deployment

Autonomous, high-frequency monitoring of outdoor algal ponds is needed to quantify biomass productivity and detect culture decline in environments prone to contamination, grazers, and variable operating conditions. We report successes and lessons learned in translating a laboratory spectroradiometric monitoring approach to a multi-year autonomous field deployment at the Arizona Center for Algae Technology and Innovation (AzCATI). The system measures spectrally resolved pond reflectance by ratioing upwelling radiance from each raceway to simultaneous downwelling sky irradiance using fiber-coupled spectrometers. A physics-based reflectance model (ASHARP) is fit to each spectrum pair to estimate optical parameters, including a biomass-proxy coefficient (C a ) which enables near-real-time tracking of biomass accumulation and culture state at 2–5 min intervals. From May 2022 through September 2025 the platform operated continuously while scaling from two to six raceway ponds. Several strains of algae were monitored successfully, including the high productivity Tetraselmis striata and Picochlorum celeri. Transitioning data acquisition from a Windows laptop to a Raspberry Pi improved uptime from 57% (2022) to ~89% (2024–2025) and enabled routine real-time analysis. Further, we converted relative biomass estimates to absolute ash-free dry weight (AFDW) using experimentally-derived calibrations, providing field-relevant biomass predictions with conservative confidence bounds. These results demonstrate the feasibility of long-term, autonomous optical monitoring for well-mixed open-raceway algal cultivation and provide practical guidance for reliable field operation and scaling.

Katinas, Christopher Michael [Sandia National Labo↗
DOE OSTI2024

Evaluation of the EarthSHAB Stratospheric Solar Hot Air Balloon Flight Prediction Model Using Balloon Trajectory Data

Abstract The heliotrope is a solar balloon design which is constructed out of painter’s plastic, and the exterior is coated in charcoal powder. Darkening the plastic gives the balloon a high solar absorptance, which allows it to ascend into the lower stratosphere and float for hours at a time. The balloons have previously been used to lift scientific instruments into the stratosphere to study chemical explosions, earthquakes, and stratospheric aerosols. They have also been proposed as a platform for planetary exploration. Flight predictions are crucial to preflight planning to reduce safety risks and meet flight objectives. However, there exists a wide range of possible flight paths due to varying environmental conditions and solar balloon configurations. EarthSHAB is one such software that was designed to support flight planning using the weather forecasts and balloon properties to predict the flight path of a solar balloon. We compare EarthSHAB-simulated flight paths to a set of observed flight paths for the 3.5-m diameter heliotrope design called the “Cloudskimmer.” Using the criteria that the modeled paths must fall within 5% of the observations to be considered successful, we found that EarthSHAB successfully predicted the Cloudskimmer ascent rate and average float altitude 10% and 90% of the time, respectively. We also found that the average difference in the observed and predicted landing locations was 97 km and landing times were 54 ± 38 min. Significant deviations between the observed and predicted ascent rates and excursions at float were found to be associated with heavy payloads and convective cloud development, respectively. Significance Statement Solar balloons are used to lift scientific instruments into the lower stratosphere for hours at a time to study chemical explosions, earthquakes, stratospheric aerosols, and more. The flight paths of solar balloons can be difficult to predict due to variability in their design and surrounding environment. We evaluate the accuracy of EarthSHAB, a software that predicts the altitude profile and horizontal trajectory of a solar balloon using inputs such as the weather, balloon size, and balloon mass. Our results suggest that for the balloon design used in this study, EarthSHAB is best suited for modeling the behavior of balloons with lightweight payloads that do not fly within or directly above clouds.

Lien, Jessica M. [Sandia National Laboratories, Al↗
DOE OSTI2026

Observed Temperature and Moisture Advection Characteristics in the Southern Great Plains

Until recently, advection profiles in the planetary boundary layer have been difficult to quantify from observations. As a result, not much is known about its basic characteristics, like magnitude and diurnal cycles, or how these differ as a function of large-scale environments. Here, to provide insight into advective characteristics, a Green’s Theorem–based method for calculating profiles of advection in the lowest 3 km from an array of ground-based thermodynamic and kinematic profiling instruments has been applied to 2 years of observations from the Atmospheric Radiation Measurement (ARM) Southern Great Plains (SGP) observing site. Since advection largely depends on synoptic-scale forcing, a self-organizing map (SOM) was used to classify days based on mean sea level pressure analyses; from that, the diurnal evolution of vertical profiles of advection for different synoptic environments was quantified. The overall mean magnitude of the potential temperature advection is approximately ±3 K h −1 , while the moisture advection is approximately ±1.5 g kg −1 h −1 , with substantial variability in the sign and magnitude of the advective tendencies at different heights and throughout the diurnal cycle. Advection magnitude is strongly connected to the strength of synoptic-scale forcing, which varies depending on the time of year. Variability in advection is larger for potential temperature than it is for moisture, and strongly forced environments, like midlatitude cyclones, feature greater variability in the advection magnitude than weakly forced or quiescent environments.

advection↗
DOE OSTI2024

A valuation framework for customers impacted by extreme temperature-related outages

Extreme temperature outages can lead to not just economic losses but also various non-energy impacts (NEI), such as increased mortality rates, property damage, and reduced productivity, due to significant degradation of indoor operating conditions caused by service disruptions. However, existing resilience assessment approaches lack specificity for extreme temperature conditions. They often overlook temperature-related mortality and neglect the customer characteristics and grid response in the calculation, despite the significant influence of these factors on NEI-related economic losses. This paper aims to address these gaps by introducing a comprehensive framework to estimate the impact of resilience enhancement not only on the direct economic losses incurred by customers but also on potential NEI, including mortality and the value of statistical life during extreme temperature-related outages. The proposed resilience valuation integrates customer characteristics and grid response variables based on a scalable grid simulation environment. This study adopts a holistic approach to quantify customer-oriented economic impacts, utilizing probabilistic loss scenarios that incorporate health-related factors and damage/loss models as a function of exposure for valuation. The proposed methodology is demonstrated through comparative resilient outage planning, using grid response models emulating a Texas weather zone during the 2021 winter storm Uri. The case study results show that enhanced outage planning with hardened infrastructure can improve the system resilience and thereby reduce the relative risk of mortality by 16% and save the total costs related to non-energy impacts by 74%. In conclusion, these findings underscore the efficacy of the framework by assessing the financial implications of each case, providing valuable insights for decision-makers and stakeholders involved in extreme-weather related resilience planning for risk management and mitigation strategies.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2026

Structural Conservation of the A 1 Binding Site in Photosystem I across Cyanobacteria and Green Algae

Time-resolved step-scan Fourier transform infrared (FTIR) difference spectroscopy was used to obtain (A 1 − − A 1 ) FTIR difference spectra from photosystem I (PSI) samples isolated from eight phylogenetically diverse cyanobacterial strains and one green alga, totaling 13 PSI preparations. These included samples from cells grown under farred light and PSI in monomeric, dimeric, trimeric, and tetrameric states. Spectral profiles were shown to be independent of oligomeric state. Remarkably, all (A 1 − − A 1 ) FTIR difference spectra exhibited high similarity, underscoring the robustness of the technique and indicating minimal experimental variability. This congruence reveals a highly conserved environment for the phylloquinone cofactor at the A 1 binding site across diverse taxa. Conserved bands associated with the A 0 pigment further suggest structural continuity from A 0 to A 1 . To leverage this consistency, we constructed a composite (A 1 − − A 1 ) FTIR difference spectrum by averaging all 13 spectra. This composite spectrum provides enhanced resolution, enabling unambiguous identification of previously unresolved bands. The fact that a highly resolved composite spectrum can be obtained by averaging demonstrates the similarity in the spectra from the different types of samples. Band assignments were refined using prior studies, yielding an improved spectral framework for future investigations of PSI electron transfer cofactors.

Charge transfer↗
DOE OSTI2025

Powernet in Farms Project

Coordinating behind-the-meter (BTM) distributed energy resources (DERs) is critical to ensuring efficiency and reliability for consumers facing an increasingly variable grid supply. Outside of very controlled environments, however, such coordination of heterogeneous resources at scale has remained a challenge due to harsh field conditions, the lack of adequate communication infrastructure, and the difficulty of modeling the system. The intent of this research was to refine the Powernet system deployed in a California dairy farm to achieve the following objectives: a) validate the results of the previous deployment and b) validate new hypothesis about system performance based on the simulation of the new system. The new system design would reduce the overall system cost, and achieve a payback period of less than 3 years, demonstrating the feasibility of such system and its relevance for a segment not well known for technology advancements in power systems. The new proposed system was significantly cheaper than the original design, which would enable the solution to be cost effective and likely economically viable. However, due to significant delays in project start date which affected funding availability, overlap with prior scheduled mandatory military leave from key members of the project team, and customer drop-out, due to the significant delays, which could not be replaced in time, caused the project to be ended prior to completion.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Hierarchical Speed Planner for Automated Vehicles: A Framework for Lagrangian Variable Speed Limit in Mixed-Autonomy Traffic

Here, this article presents a novel hierarchical speed planning framework for variable speed limits in mixed-autonomy traffic environments, leveraging server-side macroscopic control and vehicle-side microscopic execution. The framework integrates real-time traffic state estimation (TSE) and reinforcement learning (RL)-based control to mitigate congestion and improve traffic flow. A TSE enhancement module combines macroscopic data from sources like INRIX with high-resolution observations from connected autonomous vehicles (CAVs), enabling predictive modeling to address latency and noise. The target speed design module employs kernel smoothing and a buffer zone strategy to optimize traffic density and flow around bottlenecks. The proposed system was validated in the largest open-road test to date with 100 CAVs, demonstrating an overall 8% traffic density decrease, with a specific decrease of 7% upstream, 10% downstream, and a 52% decrease during the congestion formation phase at bottlenecks.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Observations of the Marine Atmospheric Boundary Layer’s Response to a Solar Eclipse

The atmospheric response to the solar eclipse of 8 April 2024 in North America is investigated with a specific focus on the marine atmospheric boundary layer (MABL). We leverage measurements collected during the Third Wind Forecast Improvement Project (WFIP3), including Doppler lidars, sonic anemometers, and thermodynamic profiler data to investigate the atmospheric response across sites that experienced partial eclipse conditions with nearly 90% obscuration. Using these measurements, we examine eclipse-induced changes in key meteorological parameters, such as temperature, wind speed, and turbulent fluxes. Most previous eclipse studies have been conducted over land, whereas this study provides new observations for both coastal and marine environments, offering additional insight into eclipse-driven variability in the MABL. The findings confirm a notable decrease in downwelling shortwave radiation during the eclipse, which results in rapid cooling of surface air. The temperature reduction ranges from $1.2^\circ \text {C}$ to $1.4^\circ \text {C}$ in coastal regions and from $0.3^\circ \text {C}$ to $0.5^\circ \text {C}$ over the ocean. This analysis suggests that the MABL’s higher thermal inertia compared to coastal regions moderates the temperature decrease during the eclipse. Wind speed exhibits a more complex behavior, as it is influenced by both the MABL and preexisting synoptic conditions. Although a reduction in wind speed is observable up to approximately 140 m above ground level (AGL) at more inland sites, at other locations closer to the coast, this reduction is constrained to the lowest 100 m AGL. Turbulence parameters retrieved from sonic anemometers, such as turbulence kinetic energy, turbulent heat flux, and friction velocity, decrease during the eclipse at coastal sites, accompanied by a brief transition of atmospheric stability from unstable to neutral or weakly stable conditions. For the open-ocean sites, the variability in turbulence statistics and atmospheric stability is minimal during the occurrence of the eclipse.

16 TIDAL AND WAVE POWER↗
DOE OSTI2025

ORBITaL-Net: A labeled training library for large-scale building feature extraction

Over the course of several years, nearly 1.5 million building outlines have been created from approximately 128,000 training tiles covering roughly 7,000 km 2 of very high-resolution multispectral overhead imagery, primarily dated between 2010 and 2020. This dataset, dubbed the Oak Ridge Building Image and TrAining Label Net (ORBITaL-Net), is designed for machine learning applications and is global in scope, with samples drawn from 72 countries across North America, South America, Africa, Europe, and Asia. ORBITaL-Net captures a great diversity in geographic setting, structural characteristics, land use (urban and rural), terrain, and imagery conditions. While the labeled building outlines are themselves valuable, the dataset’s true strength lies in the pairing of these labels with corresponding reference imagery, which is being released for open source use. Similar to SpaceNet and Replicable AI For Microplanning (ramp), this building outline dataset will allow the larger computer vision community from academia, government, and industry the opportunity to develop robust, scalable, and generalizable geospatial machine learning techniques. Unlike SpaceNet and ramp, which offer high resolution labels and imagery primarily for large urban cities, ORBITaL-Net is not focused on training samples from heavily populated areas but instead aims to capture the innate variability of conditions present in both the physical environment and imagery collections.

Geography↗
DOE OSTI2025

A Review of Variables Impacting the Indoor Inhalation Radon Equilibrium Factor (FEQ)

With radon and its daughter products estimated as the second leading cause of lung cancer in the United States, it is imperative to understand their relative equilibrium inside commercial, community, and residential dwellings. The radon indoor inhalation fractional equilibrium factor (F eq ) quantifies the disequilibrium between radon and its progeny in indoor air, and recent advances have shown how air exchange rates (ACH) influence F eq . These numerically derived ACH-dependent F eq values are incorporated into the U.S. EPA's Radon Vapor Intrusion Screening Level (RVISL) calculator, which assists risk assessors in evaluating radon exposure. To advance the risk assessment science of actinon (Rn-219), thoron (Rn-220), and radon (Rn-222), the impact of variables such as indoor aerosol concentration and composition, outdoor air quality, household-specific characteristics, and environmental/meteorological conditions on the F eq must be examined. The primary objective of this research is to analyze these additional variables to determine the usefulness of incorporating such adjustment factors into the RVISL calculator and to identify areas of future research. Studies regarding the influence of these parameters are presented along with recommendations regarding the adjustment of the numerically derived F eq value. For example, elevated indoor aerosol concentrations, such as those originating from outdoor PM 2.5 or cigarette smoke, increase the abundance of accumulation- mode particles indoors, which in turn raises F eq values by facilitating the attachment of radon progeny to these aerosols. Smoking increases both the bronchial dose and F eq , while regions with high smog levels demonstrate the impact of regional air quality on F eq . In contrast, air cleaning systems and purifiers have been shown to reduce the F eq , suggesting that these systems could help mitigate radon exposure. Additionally, higher F eq values are typically observed during winter when ventilation rates are lower. This paper presents adjustment factors that may be applied to the RVISL F eq , emphasizing the need for further research to refine these variables and ensure accurate risk assessments in diverse environments. Applying these adjustment factors will minimize calculator over- and underestimations, providing a more accurate representation of the real-world risk associated with radon.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Guiding Principles for Geochemical/Thermodynamic Model Development and Validation in Nuclear Waste Disposal: A Close Examination of Recent Thermodynamic Models for H + —Nd 3+ —NO 3 - (—Oxalate) Systems

Development of a defensible source-term model (STM), usually a thermodynamical model for radionuclide solubility calculations, is critical to a performance assessment (PA) of a geologic repository for nuclear waste disposal. Such a model is generally subjected to rigorous regulatory scrutiny. In this article, we highlight key guiding principles for STM model development and validation in nuclear waste management. We illustrate these principles by closely examining three recently developed thermodynamic models with the Pitzer formulism for aqueous H + —Nd 3+ —NO 3 - (—oxalate) systems in a reverse alphabetical order of the authors: the XW model developed by Xiong and Wang, the OWC model developed by Oakes et al., and the GLC model developed by Guignot et al., among which the XW model deals with trace activity coefficients for Nd(III), while the OWC and GLC models are for concentrated Nd(NO 3 ) 3 electrolyte solutions. The principles highlighted include the following: (1) Principle 1. Validation against independent experimental data: A model should be validated against experimental data or field observations that have not been used in the original model parameterization. We tested the XW model against multiple independent experimental data sets including electromotive force (EMF), solubility, water vapor, and water activity measurements. The results show that the XW model is accurate and valid for its intended use for predicting trace activity coefficients and therefore Nd solubility in repository environments. (2) Principle 2. Testing for relevant and sensitive variables: Solution pH is such a variable for an STM and easily acquirable. All three models are checked for their ability to predict pH conditions in Nd(NO 3 ) 3 electrolyte solutions. The OWC model fails to provide a reasonable estimate for solution pH conditions, thus casting serious doubt on its validity for a source-term calculation. In contrast, both the XW and GLC models predict close-to-neutral pH values, in agreement with experimental measurements. (3) Principle 3. Honoring physical constraints: Upon close examination, it is found that the Nd(III)-NO 3 association schema in the OWC model suffers from two shortcomings. Firstly, its second stepwise stability constant for Nd(NO 3 ) 2+ (log K 2 ) is much higher than the first stepwise stability constant for NdNO 3 2+ (log K 1 ), thus violating the general rule of (log K 2 –log K 1 ) < 0, or $\frac{K1}{K2}$>1. Secondly, the OWC model predicts abnormally high activity coefficients for Nd(NO 3 ) 2 + (up to ~900) as the concentration increases. (4) Principle 4. Minimizing degrees of freedom for model fitting: The OWC model with nine fitted parameters is compared with the GLC model with five fitted parameters, as both models apply to the concentrated region for Nd(NO 3 ) 3 electrolyte solutions. The latter appears superior to the former because the latter can fit osmotic coefficient data equally well with fewer model parameters. The work presented here thus illustrates the salient points of geochemical model development, selection, and validation in nuclear waste management.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗