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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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DOE OSTI2023

Fabric controls on fracture surface roughness of an architected rock material

Fluid flow through fractures is intimately linked to the fracture surfaces that define the void geometry through which fluids flow. Thus, an understanding of what controls fracture surface roughness is essential to the development of models for predicting fluid transport through fractured rock. The difficulty in predicting surface roughness arises from the complexity of rock which is inherently heterogeneous and nonuniform in composition, fabric, and structural components, even when samples are acquired from the same rock mass. Here, a benchmarked-simulation approach motivated from geo-architected 3D printed synthetic gypsum rocks is used to provide insight into the competing contributions from fabric and layering on fracture roughness formation. Simulation results from a discrete element model (Particle Flow Code, Itasca Consulting Group, Inc.) clearly indicate that the relative orientation between mineral layers and in-layer mineral fabric, and the variability in mineral bonding strengths determine whether anisotropic corrugated surfaces or isotropic surfaces are formed. Weak mineral layers oriented perpendicular to the applied load resulted in strong roughness anisotropy. Peak failure loads were found to vary up to 30% depending on the strength of the mineral fabric at the location of fracture initiation, which provides insight into the observed high variability in strength values of natural rock. The uniqueness of induced fracture roughness and peak failure load is intimately linked to layering, mineral fabric, and their distribution in the rock. These findings have important implications for any architected material fabricated through serial printing of layers with local compositional heterogeneity.

3D printed rock↗
DOE OSTI2022

NRAP-Open-IAM: NRAP Open Source Integrated Assessment Model

Note: This is the last version (a2.6.1) of NRAP-Open-IAM released during NRAP Phase II in 2022. The latest version of NRAP-Open-IAM is available here: https://edx.netl.doe.gov/dataset/phase-iii-nrap-open-iam NRAP-Open-IAM is an open-source software product that enables quantification of containment effectiveness and leakage risk at storage sites in the context of system uncertainties and variability. NRAP-Open-IAM represents the next-generation in a line of systems-based computational models developed for quantitative geological carbon storage (GCS) risk assessment. The model comprises a set of reduced-order and analytical models of various components of the GCS system, potential leakage pathways, receptors of concern including impact to groundwater resources and the atmosphere, a framework to support stochastic simulation, time stepping, uncertainty quantification, other analytical functionality for scenario and risk-performance evaluation, and a basic graphical user interface to support scenario development, data input simulation definition, and basic post-processing and results display. As the NRAP Open-IAM functionality continues to evolve, we continue to add to its capability to develop quantitative, probabilistic, and time-dependent profiles of the evolution of risk at a GCS site and evaluate the influence of uncertain parameters on uncertainty in predicted risk. It can be used to quantify the dynamics of reservoir saturation plume and pressure-affected area, for evaluation of the area of potential groundwater impact (i.e., Area of Review) and monitoring requirements to support cost and regulatory analysis, and for consideration of different post-injection site care and closure scenarios. This submission contains the current version of NRAP-Open-IAM available for evaluation and testing. To use the NRAP-Open-IAM, download the source code (https://edx.netl.doe.gov/dataset/08f396c8-bc5f-44ad-a028-6e98a6ea6d70/resource/4c24a3da-3b40-4ffe-9892-c807ae9f8760) then open the NRAP-Open-IAM user's guide (https://edx.netl.doe.gov/dataset/08f396c8-bc5f-44ad-a028-6e98a6ea6d70/resource/8b27335a-343c-4836-b8a3-3ad0bdc9e669) to read more about the tool. Installation instructions for Windows, Mac, and Linux can be found in the "installers" folder of the extracted NRAP-Open-IAM folder and describe setup of environment (e.g., Python libraries) needed for proper work of the tool. Test of installation can be done by running "python openiam_setup_tests.py" in the "setup" folder. The installation test also runs a test suite to see if the NRAP-Open-IAM has been installed correctly. To run the test suite separately, run "python iam_test.py" in the "test" folder. User's guide: https://edx.netl.doe.gov/dataset/08f396c8-bc5f-44ad-a028-6e98a6ea6d70/resource/8b27335a-343c-4836-b8a3-3ad0bdc9e669 Developer's guide: https://edx.netl.doe.gov/dataset/08f396c8-bc5f-44ad-a028-6e98a6ea6d70/resource/3bc6ee7d-609d-4eb6-80ba-fa6130ee0313 Reservoir simulation data used in some examples distributed with NRAP-Open-IAM: - Kimberlina: https://edx.netl.doe.gov/dataset/08f396c8-bc5f-44ad-a028-6e98a6ea6d70/resource/eb62cece-61b2-4037-9b6d-32407dde2ab8 - Kimberlina (compartmentalized): https://edx.netl.doe.gov/dataset/08f396c8-bc5f-44ad-a028-6e98a6ea6d70/resource/366f9530-3b32-4b84-affe-ab2df1d9a8b5 - FutureGen 2.0: https://edx.netl.doe.gov/dataset/futuregen-2-0-1008-simulation-reservoir-lookup-table NRAP-Open-IAM GitLab repository: https://gitlab.com/NRAP/OpenIAM Related publications: - Bacon, D., Yonkofski, C., Brown, C., Demirkanli, D. and Whiting, J., 2019. Risk-based post injection site care and monitoring for commercial-scale carbon storage: Reevaluation of the FutureGen 2.0 site using NRAP-Open-IAM and DREAM. International Journal of Greenhouse Gas Control 90: 102784. - Bacon, D. Demirkanli, D., and White, S., 2020. Probabilistic risk-based Area of Review (AoR) determination for a deep-saline carbon storage site. International Journal of Greenhouse Gas Control 102: 103153. - Harp, D., Oldenburg, C., and Pawar, R., 2019. A metric for evaluating conformance robustness during geologic CO2 sequestration operations. International Journal of Greenhouse Gas Control 85: 100-108. - Lackey, G., Vasylkivska, V., Huerta, N., King, S., and Dilmore, R., 2019. Managing well leakage risks at a geologic carbon storage site with many wells, International Journal of Greenhouse Gas Control, 88 :182-194. - Vasylkivska, V., Dilmore, R., Lackey, G., Zhang, Y., King, S., Bacon, D., Chen, B., Mansoor, K., and Harp, D., 2021. NRAP-Open-IAM: A flexible open-source integrated assessment model for geologic carbon storage risk assessment and management, Environmental Modelling & Software, 143: 105114. Presentations: - Chen, B., Harp, D., and Pawar, R., A data assimilation approach (ES-MDA) coupling with NRAP-Open-IAM for quantifying uncertainty reduction in geological CO2 sequestration. AGUFM 2019: T44A-02. - Chen, B., and Harp, D., Improving risk analysis precision for geologic CO2 sequestration by quantifying the uncertainty reduction before and after acquiring monitoring data. 14th Greenhouse Gas Control Technologies Conference, Melbourne, Australia, 2018, pp. 21-26. - Harp, D., National Risk Assessment Partnership Task 2: Containment Assurance. No. LA-UR-19-28654, Los Alamos National Laboratory (LANL), Los Alamos, NM (United States), 2019. - Vasylkivska, V., King, S., Bacon, D., Harp, D., Chen, B., Mansoor, K., Onishi, T., Yang, Y., Zhang, Y., and Keating, E., NRAP-Open-IAM: An open-source integrated assessment model, poster, Mastering the Subsurface Through Technology Innovation, Partnerships and Collaboration: Carbon Storage and Oil and Natural Gas Technologies Review Meeting, Pittsburgh, PA, August 13-16, 2018. - Vasylkivska, V., Lackey, G., King, S., Wentworth, A., Huerta, N., Creason, C., DiGiulio, J., Yang, Y., and Dilmore, R., Long-term risk analysis of a geologic CO2 storage project during the post-injection period, SIAM Conference on Computational Science and Engineering, Spokane, WA, February 25-March 1, 2019. - Vasylkivska, V., Overview of the NRAP-Open-IAM tool for carbon storage (beta release), 2019 Annual NRAP Tool Users Meeting, Pittsburgh, PA, August 27, 2019. - Vasylkivska, V., Bacon, D., Chen, B., Dilmore, R., Harp, D., King, S., Lackey, G., Lindner, E., Liu, G., Mansoor, K. and Zhang, Y., NRAP-Open-IAM: A new, open-source code for integrated assessment of geologic carbon storage containment effectiveness and leakage risk, poster, American Geophysical Union Fall Meeting 2020 (virtual meeting), December 2020. - Vasylkivska, V., NRAP open-source integrated assessment model and relevant application, oral presentation, NRAP workshop "NRAP Tools for Geologic Carbon Storage Risk-Based Decision Making" held in conjunction with Groundwater Protection Council (GWPC) 2021 Annual Forum (virtual meeting), Salt Lake City, UT, September 2021. - Vasylkivska, V., NRAP-Open-IAM: open-source integrated assessment model, digital poster/demonstration, software demonstration session, 2022 Carbon Management Project Review Meeting, August 16, 2022

AoR↗
DOE OSTI2024

Suppression of diffraction in deep-inelastic scattering on nuclei and dynamical mechanism of leading twist nuclear shadowing

Abstract Using the leading twist approach (LTA) to nuclear shadowing, we calculate the ratios of diffractive and usual parton distributions for a heavy nucleus (Pb) and the proton,$$ {R}_{A/p}=\left({f}_{i/A}^{D(3)}/{f}_{i/A}\right)/\left({f}_{i/p}^{D(3)}/{f}_{i/p}\right) $$ R A / p = f i / A D 3 / f i / A / f i / p D 3 / f i / p , for coherent and summed (coherent plus quasi-elastic) nuclear deep-inelastic scattering. We find thatR A/p ≈ 0.5 − 1 for quarks as well as for the ratio of the diffractive and total cross sections$$ {\left[\left({d\sigma}_{\textrm{diff}}/{d M}_X^2\right)/{\sigma}_{\textrm{tot}}\right]}_{eA}/{\left[\left({d\sigma}_{\textrm{diff}}/{d M}_X^2\right)/{\sigma}_{\textrm{tot}}\right]}_{ep} $$ dσ diff / dM X 2 / σ tot eA / dσ diff / dM X 2 / σ tot ep andR A/p ≈ 0.5 − 1.3 for gluons in a broad range ofx, including the kinematics of the Electron-Ion Collider, which reaffirms the difference from the nuclear enhancement ofR A/p predicted in the gluon saturation framework. We demonstrate that the magnitude ofR A/p is controlled by the cross section of the interaction of hadronic fluctuations of the virtual photon with target nucleons, which explains an enhancement ofR A/p in the color dipole model and its suppression in LTA. We argue that the black disk limit corresponds toR A/p = 1 and$$ {R}_{A/p}^{\textrm{coh}} $$ R A / p coh = 0.86 for the summed and coherent scattering, respectively. Relying on an intuitive definition of the saturation scale, we show that the ratio of the saturation scales of a heavy nucleus and proton$$ {Q}_{sA}^2(b)/{Q}_{sp}^2(b)\approx 1 $$ Q sA 2 b / Q sp 2 b ≈ 1 at small impact parametersbdue to the strong leading twist nuclear shadowing and diluteness of the nuclear density.

Physics↗
DOE OSTI2024

Model-Based Detection of Coordinated Attacks (DCA) in Distribution Systems

The fast-paced growth in digitization of smart grid components enhances system observability and remote-control capabilities through efficient communication. However, enhanced connectivity results in heightened system vulnerability towards cybersecurity risks in the cyber-physical power system. Coordinated cyber-attacks (CCA), when undetected, lead to system-wide impact in terms of large disturbances or widespread outages. Detecting CCA in the cyber layer is critical to thwart cyber-attacks in real-time before the attack impacts the physical system. The challenge of locating CCA stems from the complex grid dynamics, making it difficult to distinguish between normal operational variations and cyber-attack impact. CCA often employs multiple attack vectors targeting geographically distributed components, further complicating CCA identification. Existing research in intrusion detection is primarily focused on the transmission network and limited to detecting individual attacks. In this paper, a novel proactive DCA strategy is proposed for early detection of CCA by establishing correlations among distinct attack events through model-based reinforcement learning that utilizes abductive reasoning to conclude the attacker goal. The solution includes understanding the system model, learning the system dynamics, and correlating individual cyber-attacks to extract the attacker’s objective. The developed learning algorithm identifies the most probable attack path to reach the attacker’s objective by predicting the next attack steps. A DNP3-based cyber-physical co-simulation testbed is developed to test the proposed algorithm using the IEEE 13-node test feeder.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

Numerical study of groundwater flow cycling controlled by seawater/freshwater interaction in Woodville Karst Plain

Seawater intrusion due to sea level rise and climate change could significantly contaminate coastal groundwater resources, particularly in Florida, the flat low-land state in the United States. Based on the field investigation and hydrological measurements, a three-dimensional SEAWAT model is developed to evaluate the groundwater flow cycling and seawater intrusion to freshwater system in the Woodville Karst Plain (WKP), a typical karst groundwater system in the Floridan aquifer. The karst conduit network in the aquifer acts as fast flow pathway for groundwater flow and solute transport, so seawater could deeply intrude into the aquifer. Wakulla Spring, an inland spring 17 km from the coast and a coastal submarine spring, Spring Creek Spring Complex are connected through the conduit network. The flow direction between the two springs switches under various rainfall conditions in this region, thus the discharges at two karst springs are used to estimate the location of seawater/freshwater mixing interface. The SEAWAT modeling results indicate that the mixing interface, defined as 2 PSU (Practical Salinity Unit), intrudes 3 to 5 km through the subsurface karst conduit during the dry season and severely contaminates nearly 1 km width of groundwater around the conduit. The salinity distribution and the distance of seawater intrusion through the conduit system are very sensitive to precipitation variation and the sea level boundary condition. Furthermore, predictions are made for seawater intrusion to the aquifer under various sea level rise, precipitation scenarios and water pumping. The results show that the seawater intrusion could reach and contaminate inland freshwater systems if sea level rises 1.0 m or during a long-term no-precipitation season. Finally, this study provides insights for modeling and predicting the vulnerability of a coastal karst aquifer through the simulation of variable-density flow.

58 GEOSCIENCES↗
DOE OSTI2025

Integrated modeling of RF-induced tungsten erosion at ICRH antenna structures in the WEST tokamak *

This paper introduces STRIPE (Simulated Transport of RF Impurity Production and Emission), an advanced modeling framework developed to analyze material erosion and the global transport of eroded impurities originating from radio-frequency (RF) antenna structures in magnetic confinement fusion devices. STRIPE integrates multiple physics modules: SolEdge3x for scrape-off-layer plasma profiles, COMSOL for 3D RF rectified sheath potentials, RustBCA for erosion yields and surface interactions, and global impurity transport for 3D ion energy-angle distributions and impurity transport. The framework is applied to an ion cyclotron RF-heated L-mode discharge (#57877) in the WEST tokamak, where it predicts a thirty-fold increase in gross tungsten erosion at antenna limiters during the transition from ohmic to ICRH operation. Additionally, under ICRH conditions, a tenfold enhancement in erosion is observed when comparing RF sheath effects to purely thermal sheath conditions. High-charge-state oxygen ions ($\mathrm{O}$ 6+ and above) are identified as the dominant contributors to tungsten sputtering. To validate the model, a synthetic diagnostic tool based on inverse photon efficiency (S/XB coefficients) from the ColRadPy collisional-radiative model enables direct comparison with spectroscopic measurements. Model predictions using a plasma composition of 1% oxygen and 99% deuterium show good agreement with observed W − I (400.9 nm) emission for discharge #57877, supporting the accuracy of the STRIPE framework. This study focuses specifically on gross erosion calculations to demonstrate STRIPE’s capabilities. Future extensions of this work will incorporate net erosion, re-deposition, self-sputtering effects, and whole-device modeling of sputtered tungsten impurity transport. STRIPE is also being applied to other RF-heated linear and toroidal devices, offering valuable insights for antenna design, impurity control, and performance optimization in next-generation fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Thermodynamic and Kinetic Modulation of Methylammonium Lead Bromide Crystallization Revealed by In Situ Monitoring

Hybrid organic–inorganic perovskite (HOIP) crystals are promising optoelectronic materials, but little is known about either the thermodynamic and kinetic controls on crystal growth or the underlying growth mechanism(s). Herein, we use fluid cell atomic force microscopy (AFM) and solution nuclear magnetic resonance (NMR) spectroscopy to investigate growth of the model HOIP crystal CH 3 NH 3 PbBr 3 (MAPbBr 3 ) and to determine how formic acid (HCOOH) modulates the thermodynamics and kinetics of growth. The results show that growth of MAPbBr 3 in dimethylformamide (DMF) proceeds through the classical pathway by the spreading of atomic crystal steps generated at screw dislocations on the {100} surface. Temperature dependent step velocity measurements demonstrate that with increasing concentration, HCOOH decreases both the solubility of MAPbBr 3 and the kinetic coefficient (b) of step movement. 1 H-NMR measurements indicate that HCOOH increases the lifetime of the methylammonium (MA + ) ions and promotes the association of MAPbBr 3 , thus tuning the solubility of the perovskite. HCOOH also alters the molecular tumbling motion and bulk diffusion of the MA + ions, possibly via H-bonding. Further, our findings establish a direct correlation between the mesoscale crystal growth kinetics and the molecular-scale interactions between organic additives and constituent ions, providing unprecedented insights for developing predictive syntheses of HOIP crystals with defined size, crystal habit and shape, and defect distribution.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Utah FORGE: Optimization of a Plug-and-Perf Stimulation (Fervo Energy)

Information around the plug-and-perf treatment design at Utah FORGE by Fervo Energy. Objective and Purpose: - Develop a multistage hydraulic stimulation approach designed specifically to target the top three factors that control the technical and commercial viability of an EGS system: i) Achieving sufficient injectivity to support high cross-well flow rates ii) Distributing flow evenly across the wellbore and reservoir to maximize heat mining efficiency, ensure sustained heat transfer, and mitigate thermal breakthrough iii) Overcoming the effects of stress heterogeneity, stress shadowing, and variations in natural fracture properties during the stimulation treatment, leading to a more predictable stimulated reservoir volume and offset well placement - The following activities will be performed: i) Design, plan, and execute a multistage plug-and-perf stimulation treatment at a Fervo site with data acquisition and well testing activities aimed at addressing key technical aspects of the issues above ii) Perform data processing and interpretation of field results to translate the results form the Fervo site to a site-specific design at the Utah FORGE site iii) Design, plan, and execute a multistage plug-and-perf stimulation treatment design at the Utah FORGE site Methods and Approach: - Design a detailed data acquisition plan to maximize learning around: i) DFIT testing ii) Petrophysical logging, image logging iii) Permanent DAS/DTS fiber optic monitoring iv) Deep borehole microseismic monitoring v) Shallow borehole induced seismicity monitoring vi) Injection/production testing (RTA analysis, tracer testing) vii) Integrated numerical modeling and production forecasting

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Effects of Reactive Power on Photovoltaic Inverter Reliability and Lifetime

This paper performs research on predicting Photovoltaic (PV) inverters reliability and lifetime based on thermal cycling. Thermal cycling is considered the most important stressors in an inverter system. In order to achieve this, a detailed electro-thermal model of the PV inverter will be developed along with their controllers capable of providing voltage support through reactive power. An in-house inverter was built, and a PV inverter model was developed to match the physical inverter. The PV inverter electrothermal model was validated for different ambient temperatures to match the in-house inverter hardware. The in-house inverter was placed inside a thermal chamber to emulate different ambient temperatures and their losses and temperature rises within the system were measured. After the validation of the model, a reduced order model of the inverter will be implemented to translate the mission profile of ambient temperature and solar irradiance into load profile of junction temperatures of the switches. The junction temperature data will be used to identify the reliability indices and hence predict the useful lifetime of the inverter system. Along with the model to predict useful lifetime of the system, the impact of reactive power on the overall reliability of the system will be studied. The key observation in this paper shows that lifetime of the inverter decreases as the operating power factor moves away from unity.

14 SOLAR ENERGY↗
DOE OSTI2025

Source Analysis of Ozone Pollution in Liaoyuan City’s Atmosphere Based on Machine Learning Models and HYSPLIT Clustering Method

Firstly, this study investigates the spatiotemporal distribution characteristics of the ozone (O 3 ) pollution in Liaoyuan City using monitoring data from 2015 to 2024. Then, three machine learning models (ML)—random forest (RF), support vector machine (SVM), and artificial neural network (ANN)—are employed to quantify the influence of meteorological and non-meteorological factors on O 3 concentrations. Finally, the HYSPLIT clustering method and CMAQ model are utilized to analyze inter-regional transport characteristics, identifying the causes of O 3 pollution. The results indicate that O 3 pollution in Liaoyuan exhibits a distinct seasonal pattern, with the highest concentrations found in spring and summer, peaking in the afternoon. Among the three ML models, the random forest model demonstrates the best predictive performance (R 2 = 0.9043). Feature importance identifies NO 2 as the primary driving factor, followed by meteorological conditions in the second quarter and land surface characteristics. Furthermore, regional transport significantly contributes to O 3 pollution, with approximately 80% of air mass trajectories in heavily polluted episodes originating from adjacent industrial areas and the sea. The combined effects of transboundary precursors and O 3 transport with local emissions and meteorological conditions further increase the O 3 pollution level. This study highlights the need to strengthen coordinated NO X and VOCs emission reductions and enhance regional joint prevention and control strategies in China.

HYSPLIT clustering↗
DOE OSTI2022

Orthoimagery and Shapefiles Documenting Pre- and Post-August 2019 Slope Disturbances, Teller Road Site, Seward Peninsula, Alaska, 2018-2019

This dataset was derived from UAS aerial photos and dGPS data collected at the Teller mile marker 47 site in 2018 and 2019 and used to support research quantifying the timing and rate of surface movements and analyze soil transport process in Arctic landscapes. In July 2018, a Phantom uncrewed aerial system (UAS) collected >6800 high resolution aerial photos of the lower portion of the Teller 47 watershed (see for raw photos; pending archive NGA281). During the UAS survey, 25 x 25 cm tile ground control points (GCPs) were laid out and secured with one rebar rod in the center. The four corners and rebar tops were surveyed with differential GPS, and these coordinates were used to construct and validate an orthomosaic of the site. These points were resurveyed in August 2019 and used to track annual movement. Changes in position between the two surveys are reported in (Lathrop et al. 2022; NGA254). Agisoft Metashape photogrammetry software was used to construct a georeferenced orthomosaic image (*.tif file) of a portion (0.68 km2) of the watershed with a final resolution of ~1 cm. Manual delineation of the perimeters of failures visible in the UAS imagery (*.tif files) was conducted to create shapefile polygons (two *.zip files). The failures were identified by the exposure of bare mineral soils, which were made visible by disruption of the overlying tundra vegetation. The shapefiles were then used to analyse the topographic distribution and sizes of the failures. In August 2019 an additional ~300 georeferenced UAS images of slope instability features were collected (data pending submission) and compared with the 2018 orthomosaic. Overview maps of the failure locations included as a *.pdf.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy's Office of Biological and Environmental Research.The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska.Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy's Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

The structure of graphene on graphene/C60/Cu interfaces: a molecular dynamics study

Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C 60 molecules intercalated between graphene and a surface. The findings observed included interesting phenomena ranging from reaction between fullerene C60s ('C 60 s' stands for plural of C 60 ) under graphene to graphene sheets sagging between C 60 s and control of strain in these sheets. Motivated by this work, we performed fully atomistic reactive molecular dynamics simulations to investigate the formation and thermal stability of graphene sheet wrinkles as well as graphene attachment to and detachment from a surface when the sheet is laid over a previously distributed array of C 60 molecules on a copper surface at different temperatures. As graphene compresses the C 60 s against the surface, and graphene attachment to the surface in between C 60 s depends on the height of the wrinkles in the graphene sheet, configurations with both frozen and non-frozen fullerenes were investigated in the simulations in order to examine the experimental result of stable, sagged graphene sheets when the distance between C 60 s is about 4 nm and the height of the wrinkles in the sheet is about 0.8 nm. Below a distance of 4 nm between fullerenes, the graphene is predicted to become locally suspended and less strained. The simulations predict that this happens when the fullerenes can deform under the compressive action of the graphene sheet. If the fullerenes are kept frozen, spontaneous 'blanketing' of graphene is predicted only when the distance between neighbouring C 60 s is equal to or great than about 7 nm. These predictions agree with a mechanical model relating the rigidity of a graphene sheet to the energy of graphene-surface adhesion. This work further reveals the structure of intercalated molecules and the role of stability and sheet wrinkling on the preferred configuration of graphene. This study thus might assist in the development of two-dimensional confined nanoreactors for chemical reactions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

An experimental system and procedure of unsteady-state relative permeability test for gas hydrate-bearing sediments

Reliable estimations of the relative permeability of gas and water in hydrate-bearing sediments (HBS) and the dependency of the relative permeability on hydrate saturation are critical to predict the productivity of a hydrate reservoir. Yet, this remains poorly estimated owing to lack of experimental data associated with difficulties in conducting multiphase flow experiments in HBS. Recognizing the experimental challenges, this study intends to develop and validate a new experimental system and procedure of unsteady-state relative permeability test that can generate reliable and reproducible flow measurements in HBS. Furthermore, gas hydrate is considered as a part of solid matrix in the sediment, so one of the challenges is to maintain a constant hydrate saturation, which is achieved in this experimental study using tight pressure-temperature (P-T) control near the hydrate stability boundary. The measured differential pressure across the specimen, methane injection flow rate, and volume of displaced brine are used to calculate the relative permeability by adopting a conventional Buckley-Leverett theory-based interpretation method. Residual brine saturation calculated for the hydrate-bearing specimen is higher than that of hydrate-free specimen, presumably due to decrease in pore size, increase in heterogeneity of solid matrix, and increase in size distribution of solid matrix and pore in the presence of hydrates. Further studies are necessary to represent the results of the unsteady-state flow experiment in HBS with a gas hydrate-dependent relative permeability model.

03 NATURAL GAS↗
DOE OSTI2025

Constraining Black Carbon Aging in Global Models to Reflect Timescales for Internal Mixing

The radiative effects of black carbon depend critically on its atmospheric lifetime, which is controlled by the rate at which freshly emitted combustion particles become internally mixed with other aerosol components. Global aerosol models strive to represent this process, but the timescale for aerosol mixing is not easily constrained using observations. In this study, we apply a timescale parameterization derived from particle‐resolved simulations to quantify, in a global aerosol model, the timescale for internal mixing. We show that, while highly variable, the average timescale for internal mixing is approximately 3 hr, which is much shorter than the 24‐hr aging timescale traditionally applied in bulk aerosol models. We then use the mixing timescale to constrain the aging criterion in the Modal Aerosol Module. Our analysis reveals that, to best reflect timescales for internal mixing, modal models should assume that particles transition from the hydrophobic (fresh) to the hydrophilic (aged) class once they accumulate a coating thickness equal to four monolayers of sulfuric acid, as opposed to the model's current aging criterion of eight monolayers. We show that, in remote regions like the Arctic and Antarctic, predictions of black carbon loading and its seasonal variation are particularly sensitive to the model representation of aging. By constraining aging in global models to reflect mixing timescales simulated by the particle‐resolved model, we eliminate one of the free parameters governing black carbon's long‐range transport and spatiotemporal distribution.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Spatial Mapping of Riverbed Grain-Size Distribution Using Machine Learning

Recent alluvial sediments in riverbeds play a significant role in controlling hydrologic exchange flows (HEFs) in river systems. The alluvial layer is usually associated with strong heterogeneity in physical properties (e.g., permeability and hydraulic conductivity), which affects local HEFs and therefore biogeochemical processes. The spatial distribution of these physical properties needs to be determined to inform the numerical models used to reveal the realistic hydro-biogeochemical behaviors. Such information can be obtained based on the intrinsic link between sediment grain-size distribution and hydraulic properties where sediment texture information is available. However, grain-size measurements are usually spatially sparse and do not have adequate coverage and resolution, particularly for a relatively large domain such as the Hanford Reach of the Columbia River. In this paper, we adopted machine learning (ML) approaches for categorizing and mapping the spatial distributions of riverbed substrate grain size and filling in missing areas of substrate data using the ML models along the reach. Such ML models for substrate size mapping were trained at 13,372 locations using measured substrate sizes along with observed and simulated attributes, including bathymetric attributes (e.g., elevation, slope, and aspect ratio) from LIDAR and bathymetric surveys, and hydrodynamic properties (e.g., water depth, velocity, shear stress, and their statistical moments). An ensemble bagging-based ML technique, Random Forest, was adopted to identify the most influential factors as predictors to develop the predictive models with over-fitting issues addressed. The models were evaluated with respect to each individual substrate size class and the lumped group, and then used to generate the final substrate size maps covering all the grid cells in the numerical modeling domain.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Flexible AI Models for Grid Resilience

The rapid growth in size and complexity of artificial intelligence (AI) and machine learning (ML) models has led to increased energy demands, posing a threat to the reliability of the existing power grid. This project addresses the challenge of highly intermittent and energy-intensive inference workloads by (1) developing fidelity-adaptive neural networks capable of dynamic response to grid conditions and (2) integrating these networks with power flow simulations to assess their impact on power grid reliability. We will explore both top-down and bottom-up approaches to create hierarchies of submodels that provide a controlled trade-off between power draw and prediction accuracy. The top-down method utilizes NN pruning to reduce a flagship model into progressively smaller, energy-efficient variants. The bottom-up approach employs geometrically principled weight setting strategies to construct depth-efficient models from the ground up. A real-time hardware-in-the-loop (HIL) platform will be developed to simulate a scaled AC power grid, integrating live AI workload power draw and enabling dynamic model switching in response to grid feedback. This work will provide a novel framework for evaluating the impact of flexible AI/ML workloads on grid performance and establish new methodologies for energy-aware computing in data centers. The outcomes will demonstrate that adaptive AI/ML can play a critical role in improving grid stability while advancing NREL's leadership in energy-efficient computing research.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2019

Predictions of time to HIV viral rebound following ART suspension that incorporate personal biomarkers

Antiretroviral therapy (ART) effectively controls HIV infection, suppressing HIV viral loads. Suspension of therapy is followed by rebound of viral loads to high, pre-therapy levels. However, there is significant heterogeneity in speed of rebound, with some rebounds occurring within days, weeks, or sometimes years. We present a stochastic mathematical model to gain insight into these post-treatment dynamics, specifically characterizing the dynamics of short term viral rebounds (≤ 60 days). Li et al. (2016) report that the size of the expressed HIV reservoir, i.e., cell-associated HIV RNA levels, and drug regimen correlate with the time between ART suspension and viral rebound to detectable levels. We incorporate this information and viral rebound times to parametrize our model. We then investigate insights offered by our model into the underlying dynamics of the latent reservoir. In particular, we refine previous estimates of viral recrudescence after ART interruption by accounting for heterogeneity in infection rebound dynamics, and determine a recrudescence rate of once every 2-4 days. Our parametrized model can be used to aid in design of clinical trials to study viral dynamics following analytic treatment interruption. We show how to derive informative personalized testing frequencies from our model and offer a proof-of-concept example. Our results represent first steps towards a model that can make predictions on a person living with HIV (PLWH)’s rebound time distribution based on biomarkers, and help identify PLWH with long viral rebound delays.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

On the variability of the Bering Sea Cold Pool and implications for the biophysical environment

The Bering Sea experiences a seasonal sea ice cover, which is important to the biophysical environment found there. A pool of cold bottom water (<2°C) is formed on the shelf each winter as a result of cooling and vertical mixing due to brine rejection during the predominately local sea ice growth. The extent and distribution of this Cold Pool (CP) is largely controlled by the winter extent of sea ice in the Bering Sea, which can vary considerably and recently has been much lower than average. The cold bottom water of the CP is important for food security because it delineates the boundary between arctic and subarctic demersal fish species. A northward retreat of the CP will likely be associated with migration of subarctic species toward the Chukchi Sea. We use the fully-coupled Regional Arctic System Model (RASM) to examine variability of the extent and distribution of the CP and its relation to change in the sea ice cover in the Bering Sea during the period 1980–2018. RASM results confirm the direct correlation between the extent of sea ice and the CP and show a smaller CP as a consequence of realistically simulated recent declines of the sea ice cover in the Bering Sea. In fact, the area of the CP was found to be only 31% of the long-term mean in July of 2018. In addition, we also find that a low ice year is followed by a later diatom bloom, while a heavy ice year is followed by an early diatom bloom. Finally, the RASM probabilistic intra-annual forecast capability is reviewed, based on 31-member ensembles for 2019–2021, for its potential use for prediction of the winter sea ice cover and the subsequent summer CP area in the Bering Sea.

54 ENVIRONMENTAL SCIENCES↗