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DOE OSTI2022

Predicting the rheology of limestone calcined clay cements (LC 3 ): Linking composition and hydration kinetics to yield stress through Machine Learning

The physicochemical characteristics of calcined clay influence yield stress of limestone calcined clay cements (LC 3 ), but the independent influences the clay's physical and chemical characteristics as well as the effect of other variables on LC 3 rheology are less well-understood. Further, a relationship between LC 3 hydration kinetics and yield stress – important for informing mixture design – has not yet been established. Here, rheological properties were determined in pastes with varying water-to-solid ratio (w/s), constituent mass ratios (PC:metakaolin:limestone), limestone particle size and gypsum content. From these data, an ML model developed allowed the independent examination of the different mechanisms by which metakaolin fraction influences yield stress of LC 3 , identifying four predictors – packing index, Al 2 O 3 /SO 3 , total particle density and metakaolin fraction relative to limestone (MK/LS) – most significant for predicting LC 3 yield stress. A methodology based on kernel smoothing also identified hydration kinetics parameters best correlated with yield stress.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Tuning conformational structures of imidazolium ionenes with 1-ethyl-3-methylimidazolium ionic liquid solvents

In this report the structures and conformations of imidazolium ionenes solvated in 1-ethyl-3-methylimidazolium ionic liquids (ILs) ([C 2 mim + ][X - ]) are investigated using molecular dynamics simulations. Four different ionenes poly(decylimidazolium) (PD 10 ), poly(tetraethyleneglycolimidazolium) (PE 10 ), alternating copolymer (P(ED) 5 ), and a block copolymer PE 5 D 5 are immersed in [C 2 mim + ][X - ], where [X - ] = thiocyanate [SCN - ], tetrafluoroborate [BF 4 - ], and trifluoromethanesulfonate [TfO - ]. The radius of gyration indicates that the ionene chains are more extended when immersed in [TfO - ] compared to [BF 4 - ] and [SCN - ], while the solvent accessible surface area shows that PE 10 is the most contracted ionene among all systems. The electrostatic interactions between the ionenes and the ILs are very consistent with the inherent electrostatic characteristics of the different anions, which can be quantified using the Ionic Polarity Index (IPI). The ionene configurations and dynamics strongly depend on the backbone functionality and architecture of the chain, due to the balance between the inter- and intra-molecular interactions in these systems.

42 ENGINEERING↗

DOE OSTI2022

Modeling gas release from a Bingham plastic slurry and deconvoluting measured data

Physics-based models for predicting the off-gassing characteristics of agitated slurries are presented. This approach decomposes the system into two separate but coupled slurry and headspace models. The physics driving bubble transport through the slurry and gas mixing within the headspace are discussed. An analytical expression for predicting the time evolution of the headspace concentration using first principles theory is also presented. Predictions from the numerical models, as well as expectations from the analytical solution, both agree with measured off gassing data for two different experimental operating conditions. After benchmarking the numerical model predictions against experimental data, the model was used to make predictions for gas release from a full-scale vessel and to perform sensitivity analyses to examine the sensitivity of gas release to parameters such as yield stress, consistency index, slurry density, bubble size, bubble concentration, and impeller speed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Isochronous and period-doubling diagrams for symplectic maps of the plane

Symplectic mappings of the plane serve as key models for exploring the fundamental nature of complex behavior in nonlinear systems. Central to this exploration is the effective visualization of stability regimes, which enables the interpretation of how systems evolve under varying conditions. While the area-preserving quadratic Hénon map has received significant theoretical attention, a comprehensive description of its mixed parameter-space dynamics remain lacking. This limitation arises from early attempts to reduce the full two-dimensional phase space to a one-dimensional projection, a simplification that resulted in the loss of important dynamical features. Consequently, there is a clear need for a more thorough understanding of the underlying qualitative aspects. This paper aims to address this gap by revisiting the foundational concepts of reversibility and associated symmetries, first explored in the early works of G.D. Birkhoff. We extend the original framework proposed by Hénon by adding a period-doubling diagram to his isochronous diagram, which allows to represents the system’s bifurcations and the groups of symmetric periodic orbits that emerge in typical bifurcations of the fixed point. A qualitative and quantitative explanation of the main features of the region of parameters with bounded motion is provided, along with the application of this technique to other symplectic mappings, including cases of multiple reversibility. Modern chaos indicators, such as the Reversibility Error Method (REM) and the Generalized Alignment Index (GALI), are employed to distinguish between various dynamical regimes in the mixed space of variables and parameters. These tools prove effective in differentiating regular and chaotic dynamics, as well as in identifying twistless orbits and their associated bifurcations. Additionally, we discuss the application of these methods to real-world problems, such as visualizing dynamic aperture in accelerator physics, where our findings have direct relevance.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Compositional changes of dissolved organic molecules along water flow and their influencing factors in the Three Gorges Reservoir

Molecular composition of dissolved organic matter (DOM) and its influencing factors in river reservoirs remains elusive. Here, molecular compositions of DOM, bacterial community structures, and water physiochemistry were investigated in the field and microcosm samples of the Three Gorges Reservoir (TGR). The results showed that DOM molecular compositions were significantly (R 2 = 0.245, p < 0.001) correlated with bacterial community structures in the studied field samples, suggesting that bacteria may actively interact with DOM molecules. In this study, the molecular compositions of DOM in the studied field samples were significantly (p < 0.05) affected by the distance between the sample sites and the Three Gorges Dam and by bacterial groups of Actinobacteria and Alphaproteobacteria, suggesting that both hydrological and bacterial processes may contribute to the variation in DOM molecular composition in the TGR water. Furthermore, microcosm experiments demonstrated that both microbial and abiotic processes may transform and/or produce DOM in the TGR, thereby affecting DOM molecular composition. Microbial process increased the average aromaticity index and decreased the carbon number of DOM molecules with increasing incubation duration; whereas average oxygen number, double bond equivalent, and oxidation state of carbon of DOM molecules increased during the first 14 days of incubation and began to decrease thereafter. Taken together, this study expands our understanding of the impact of microbial process on the DOM molecular composition in reservoir ecosystems, and has great implications for carbon cycling in major rivers.

58 GEOSCIENCES↗

DOE OSTI2024

The activity of antimicrobial peptoids against multidrug-resistant ocular pathogens

Background: Ocular infections caused by antibiotic-resistant pathogens can result in partial or complete vision loss. The development of pan-resistant microbial strains poses a significant challenge for clinicians as there are limited antimicrobial options available. Synthetic peptoids, which are sequence-specific oligo-N-substituted glycines, offer potential as alternative antimicrobial agents to target multidrug-resistant bacteria. Methods: The antimicrobial activity of synthesised peptoids against multidrug-resistant (MDR) ocular pathogens was evaluated using the microbroth dilution method. Hemolytic propensity was assessed using mammalian erythrocytes. Peptoids were also incubated with proteolytic enzymes, after which their minimum inhibitory activity against bacteria was re-evaluated. Results: Several alkylated and brominated peptoids showed good inhibitory activity against multidrug-resistant Pseudomonas aeruginosa strains at concentrations of ≤15 μg mL -1 (≤12 µM). Similarly, most brominated compounds inhibited the growth of methicillin-resistant Staphylococcus aureus at 1.9 to 15 μg mL -1 (12 µM). The N-terminally alkylated peptoids caused less toxicity to erythrocytes. The peptoid denoted as TM5 had a high therapeutic index, being non-toxic to either erythrocytes or corneal epithelial cells, even at 15 to 22 times its MIC. Additionally, the peptoids were resistant to protease activity. Conclusions: Peptoids studied here demonstrated potent activity against various multidrug-resistant ocular pathogens. Their properties make them promising candidates for controlling vision-related morbidity associated with eye infections by antibiotic-resistant strains.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Computational diagnostics and characterization of combustion recession in diesel sprays

While low-temperature combustion (LTC) strategies have been found to mitigate nitrogen oxides and particulate matter emissions in diesel engines, studies have also associated LTC with an increase in unburnt hydrocarbons. With more recent studies on diesel after end-of-injection (AEOI), combustion recession is identified as a phenomenon where at near nozzle region, high-temperature ignition (HTI) combustion can propagate back to the nozzle tip consuming the unburnt hydrocarbons AEOI. Current literature has suggested that combustion recession is controlled by auto-ignition. However, high-fidelity simulations and detailed analysis of such a mechanism are missing. In this study, comprehensive Large Eddy Simulations of a reacting spray at “Spray A” conditions are performed, where detailed analysis of combustion recession concerning flame morphology and propagation modes are included. In particular, this study demonstrated for the first time that while combustion recession is mainly auto-ignition dominated (consistent with the literature), a cool flame was found to deflagrate towards the richer regions of the mixture, promoting mixing and increasing the mixture temperature. This leads to HTI kernels, which then grow and develop as deflagrative waves, therefore sustaining the combustion recession process. The study also detailed the extinction mechanism of combustion: the entrainment wave will overlean the near-nozzle mixtures, rendering it unable to support HTI, which leads to the extinction of the upstream flame AEOI in lower reactivity mixtures. Combustion recession is also observed to be contingent on the chemical and diffusion processes, even at low scalar dissipation rates. Finally, a new criterion for combustion recession based on chemical explosive mode is proposed and validated with previous combustion recession index to quantify the extent of HTI in near-nozzle mixtures AEOI. The newly developed metric combined with a previous experimentally-based metric can provide simple but valuable measurements of the degree and propensity of the upstream flame AEOI.

CEMA↗

DOE OSTI2022

First-principles study of Al/Al 3 Ni interfaces

Al-Ni alloys have shown promise for high-temperature applications due to the strengthening of Al 3 Ni fibers resistant to coarsening and spheroidization up to 400°C. While the interface between Al and Al 3 Ni phases affects the coarsening rate of Al 3 Ni at elevated temperatures, its characteristics are largely unknown to date. Here, we have constructed various supercells to model this interface and performed a first-principles study based on density functional theory (DFT). We have considered three groups of Al/Al 3 Ni interfaces: experimentally reported orientation relationships from the solidification studies, crystallographically similar Fe-Fe 3 C pearlite interfaces, and the family of low-index (100) termination planes. We have analyzed the correlation between the DFT Al/Al 3 Ni interfacial energies and characteristic features, e.g., excess free volume and the number of broken bonds. We outline the further experimental and computational analysis required to improve the interface modeling of Al/Al 3 Ni.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Coupling localized Noah-MP-Crop model with the WRF model improved dynamic crop growth simulation across Northeast China

Croplands play a critical role in regulating the energy and moisture exchanges between the land surface and atmosphere. However, the interactions between cropland and climate are usually poorly represented due to a lack of detailed representation in crop types and field management. Here, we coupled the Noah-MP-Crop model with the state-of-the-art Weather Research and Forecasting (WRF) model to explore and evaluate the crop growth dynamics in response to climate variations across Northeast China. The default parameters of the crop model were not exactly suitable for the agricultural ecosystems in Northeast China. The detailed cropland distribution, and crop phenology parameters including growing degree days (GDD) and planting (harvesting) date were first created using multi-source remote sensing products and reanalysis data, and was then successfully used to simulate the growth and yield for corn and soybean and associated energy exchanges. We also optimized and calibrated other crop parameters using the time-series of the Moderate Resolution Imaging Spectroradiometer (MODIS) land surface products. The modified crop model substantially improved the simulation of crop growth, plant physiology, and biomass accumulation for both corn and soybean. Coupling the localized dynamic crop model into the WRF led to considerable decreases in the simulated mean-absolute-errors (MAEs) and biases of the leaf area index, evapotranspiration, and gross primary production compared with the MODIS observed values. Compared with the statistical yield from each province, the modified crop model underestimated the corn yield from 11.1% to 48.6%, whereas overestimated the soybean yield from 16.5% to 162.6%.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Tree-level carbon stock estimations across diverse species using multi-source remote sensing integration

Forests are critical carbon sinks, and remote sensing has been increasingly widely used for forest monitoring and biomass estimations. However, species-specific tree-level studies remain limited. In this study, we demonstrated the feasibility of integrating UAV-based LiDAR with high-resolution optical satellite imagery (0.5 m) to estimate biomass for individual trees across different species. The proposed method accurately estimated biomass for 53 trees (R² = 0.82, rRMSE = 0.44), with species-specific datasets, showing an average 25.2% increase in R² and a 14.8% reduction in rRMSE. A novel vegetation index combining forest structure parameters with vegetation indices (VIs) was developed using high-resolution multispectral satellite data (3 m) to explore its relationship with individual tree biomass. Combining forest structural parameters with VIs further improved estimation accuracy, achieving an R²of 0.89 and an rRMSE of 0.34. Species-specific datasets show an 11.6% increase in R²compared to methods without VIs, and a 22.2% improvement over methods using only VIs. SHapley Additive exPlanations (SHAP) analysis shows that the volume feature played a key role in model performance and remained stable throughout the training process. Altogether, the proposed approach enhances individual tree biomass and carbon sink estimations, showing great potential for large-scale precise forest carbon monitoring using multi-source remote sensing data.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Applying a Compact Porous Media Model to Numerically Derive Resistance Coefficients for Lattice Structures

Additive Manufacturing allows for exploring various geometries to achieve specific engineering criteria. Lattices are one geometry with unique properties, including being periodically repeating structures which allow flow through them to be represented as a porous media according to Darcy-Forchheimer equations. These equation’s coefficients are generally experimentally derived, but this work demonstrates the ability to numerically derive them with CFD. Simulations were performed using three-dimensional stead state Reynolds-averaged Navier-Stokes with a k-ω Shear Stress Transport turbulence model using Ansys Fluent. Three lattice geometries were investigated and drag coefficients were derived. The method was validated against externally published data for similar geometries demonstrating strong agreement, and grid convergence for all simulations was calculated with a Grid Convergence Index method. Wall roughness is demonstrated to have a non-negligible impact on results and roughness values are considered for the primary focus Octahedral geometry where both smooth wall and rough wall coefficients were derived. The porosity coefficients for the Octahedral geometry at 1.0 [m/s] were found to be 2.89×10 6 and 2.90×10 6 [1/(Pa*m*s)] for the permeability coefficients, 6.37×10 1 and 5.44×10 1 [m 2 /kg] for the inertial resistance coefficients, and with a max pressure drop of 5116.7 [Pa] and 4429.5 [Pa] for the smooth walls and rough walls, respectively. The derived numerical method enables rapid exploration and optimization of new lattice designs for diverse engineering applications.

42 ENGINEERING↗

DOE OSTI2021

Properties of interfaces between copper and copper sulphide/oxide films

We compare different means of predicting and rationalizing properties of corrosion films aiming at gaining deeper understanding of the behaviour of copper in aqueous and sulphide-containing environments. Purely geometrical tools ranging from mean bulk information to anisotropic and facet-specific approaches are discussed, and their performances compared against DFT-based stability and property evaluations of a range of interfaces arising from combining low-index crystallographic planes of the compounds Cu, Cu 2 O, and Cu 2 S. We demonstrate the necessity to consider facet-specific interactions to understand nanolevel differences between Cu 2 S and Cu 2 O film behaviour, and that thin films cannot be directly described by bulk properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Intergranular precipitation-enhanced wetting and phase transformation in an Al0.4CoCrFeNi high-entropy alloy exposed to lead-bismuth eutectic

We report after exposure to oxygen-poor (10 -13 –10 -14 wt%) liquid lead-bismuth eutectic (LBE) at 500 °C for 500 h, LBE penetrates more than one order of magnitude deeper in an FCC Al 0.4 CoCrFeNi high-entropy alloy (HEA) decorated with a network of BCC (Ni, Al)-rich intergranular (IG) precipitates than in a single-phase, FCC Al 0.3 CoCrFeNi HEA without the IG precipitate network. This deterioration of corrosion resistance is attributed to the energetic nature of the BCC/FCC interphase boundaries (IBs) and resultant IB wetting. The LBE ingress film selectively leaches nickel located at those low-indexed crystalline planes, resulting in phase transformation from FCC to BCC structure.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Comparative analysis of various pretreatments to mitigate fouling and scaling in membrane distillation

Membrane distillation (MD) has shown strong promise for treating hypersaline produced water (PW) streams. Scaling and fouling on the membrane surface, however, have been identified as major challenges for commercialization and widespread application. The focus of this study was to first identify the nature of foulants and scalants on the membrane surface and then investigate the pretreatment strategies that mitigate the extent of fouling and scaling on the membrane surface. Vacuum MD (VMD) was selected for this study because of its higher flux at more moderate feed temperatures that eventually leads better assessment of fouling and scaling on the membrane surface. VMD flux tests were carried out with three different real PW samples at total dissolved solids concentrations in the range of 120-160 g/L. It was found that an efficient pretreatment prior to MD is required to mitigate the fouling potential of the organic matter, mostly suspended constituents, in PW samples. Suspended organics fouled and quickly wetted the MD membrane. Major conventional treatments, including filtration, oxidation, coagulation, air floatation, and aeration were investigated to pretreat the PW before VMD tests. A comprehensive comparative analysis is presented showing that the ultrafiltration and coagulation pretreatments displayed the best performance in mitigating the fouling and scaling, while oxidative pretreatment was found to be effective in reducing the iron concentration to less than 5 ppm. The surface of scaled membranes was carefully characterized to further evaluate the performance of each pretreatment. The components that had the highest tendency to precipitate on the membrane surface were identified as strontium sulfate, calcium carbonate, sodium chloride, iron oxide, and silica. In closing, these findings are supported by thermodynamic estimation of the saturation index.

42 ENGINEERING↗

DOE OSTI2020

Annual PM2.5 and cardiovascular mortality rate data: Trends modified by county socioeconomic status in 2,132 US counties

This article contains data on county-level socioeconomic status for 2132 US counties and each county's average annual cardiovascular mortality rate (CMR) and fine particulate matter (PM2.5) concentration for 21 years (1990e2010). County CMR, PM2.5, and socioeconomic data were obtained from the US National Center for Health Statistics, US Environmental Protection Agency's Community Multiscale Air Quality modeling system, and the US Census, respectively. Annual socioeconomic indices were created using seven county-level measures from the 1990, 2000, and 2010 US Census using factor analysis. Quintiles of this index were used to generate categories of county socioeconomic status. This national data set contains data for annual PM2.5 and CMR changes over a time-period when there was a significant reduction in US air pollutants (following the enactment of the 1970 Clean Air Act). These data are associated with the article “The contribution of improved air quality to reduced cardiovascular mortality: Declines in socioeconomic differences over time” [1]. Data are stored in a comma separated value format and can be downloaded from the USEPA ScienceHub data repository (https://doi.org/10.23719/ 1506014).

Socioeconomic status↗

DOE OSTI2021

Prenatal exposure to mixtures of persistent endocrine disrupting chemicals and postnatal body size in British girls

Endocrine disrupting chemical (EDC) exposure is ubiquitous. EDC exposure during critical windows of development may interfere with the body's endocrine system, affecting growth. Previous human studies have examined one EDC at a time in relation to infant growth. By studying mixtures, the human experience can be better approximated. We investigated the association of prenatal exposure to persistent EDCs (per- and polyfluoroalkyl substances (PFAS), polychlorinated biphenyls (PCBs), and organochlorine pesticides (OCPs)) as mixtures with postnatal body size among female offspring. We used a sub-sample of the Avon Longitudinal Study of Parents and Children (N = 425), based in the United Kingdom. We quantified 52 EDCs in maternal serum collected during pregnancy. We used Bayesian kernel machine regression with a random intercept to examine the association of prenatal concentrations of EDC mixtures with longitudinal postnatal body size measures for each EDC class separately (PFAS, PCBs, and OCPs) and for all three classes combined. Weight and height measures at 0, 2, 9, and 19 months were obtained by health professionals as part of routine child health surveillance. The mixture representing all three classes combined (31 chemicals) (n = 301) was inversely associated with postnatal body size. Holding all EDCs in the 31-chemical mixture at the 75th percentile compared to the 50th percentile was associated with 0.15 lower weight-for-age z-score (95% credible interval –0.26, –0.03). Weak inverse associations were also seen for height-for-age and body mass index-for-age scores. Furthermore, these results suggest that prenatal exposure to mixtures of persistent EDCs may affect postnatal body size.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

From observation to replication: machine-learning-driven quantification and replication of fine-scale fish kinematics and behavior

Long-term quantification of fish behavior is essential for aquatic ecology, wildlife telemetry, and biomechanical device development. However, the observation duration required to obtain reliable behavioral and kinematic metrics remains unclear, and few tools exist to physically reproduce natural swimming motion for controlled experimentation. We address these challenges by developing a generalizable framework that models behavioral reliability (Spearman–Brown reliability index) as a function of observation duration and derives metric-specific monitoring thresholds. Using juvenile white sturgeon (Acipenser transmontanus) as a case study, we demonstrate that the minimum duration needed for reliable estimates varies substantially across kinematic features: to exceed a reliability of 0.8, total distance traveled requires 12 days, average curvature (mm?¹) 15 days, tail-beat frequency (Hz) 8 days, and average speed (body length/s) 17 days. We further bridge digital analysis and physical testing by developing a hardware-in-the-loop simulator that reconstructs machine-learning-derived swimming kinematics with high fidelity (correlation coefficient 0.98–0.99, RMSE 1.22–1.27 mm over a 5-minute segment). This platform enables realistic, repeatable motion stimuli for evaluating aquatic sensing technologies and bio-integrated devices under controlled conditions. Together, these contributions provide a scalable approach for designing long-term behavioral studies and a data-driven connection between ecological observation and robotic experimentation.

Hwang, SungJoo↗

DOE OSTI2020

Hedonic Price Estimates of Lake Water Quality: Valued Attribute, Instrumental Variables, and Ecological-Economic Benefits

We estimate the effect of lake water quality on residential housing prices using cross-sectional data on water clarity from 113 lakes across the United States. An instrumental-variables approach is developed to address potential endogeneity bias in the water-clarity variable. Three lake-based physical variables serve as instrumental variables: total nitrogen concentration in lake water, total phosphorus concentration in lake water, and water temperature near the lake surface. The econometric results include three methodological findings: the instruments are valid and strong; the ordinary-least-squares estimate of the coefficient on the water-clarity variable is unbiased; and water clarity is the attribute of water quality valued in the housing market. The estimated water-clarity effect shows that a one-tenth of a meter change in water clarity leads to a one-percent change in housing price, or an elasticity of 0.20 at mean clarity. Coupling this effect with estimates of an ecological production function, a lake-specific benefit index is developed that shows the effect on housing values of bringing lakes into compliance with the US Environmental Protection Agency's regional recommendations for phosphorous concentration in lake waters.

54 ENVIRONMENTAL SCIENCES↗