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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 OSTI2018

Visualization of the effect of additives on the nanostructures of individual bio-inspired calcite crystals

Soluble additives provide a versatile strategy for controlling crystallization processes, enabling selection of properties including crystal sizes, morphologies, and structures. Here, the additive species can also be incorporated within the crystal lattice, leading for example to enhanced mechanical properties. However, while many techniques are available for analyzing particle shape and structure, it remains challenging to characterize the structural inhomogeneities and defects introduced into individual crystals by these additives, where these govern many important material properties. Here, we exploit Bragg coherent diffraction imaging to visualize the effects of soluble additives on the internal structures of individual crystals on the nanoscale. Investigation of bio-inspired calcite crystals grown in the presence of lysine or magnesium ions reveals that while a single dislocation is observed in calcite crystals grown in the presence of lysine, magnesium ions generate complex strain patterns. Indeed, in addition to the expected homogeneous solid solution of Mg ions in the calcite lattice, we observe two zones comprising alternating lattice contractions and relaxation, where comparable alternating layers of high magnesium calcite have been observed in many magnesium calcite biominerals. Such insight into the structures of nanocomposite crystals will ultimately enable us to understand and control their properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Operator-in-the-Loop Study for a Computerized Operator Support System (COSS) – Cross-System and System-Independent Evaluations

The Computerized Operator Support System (COSS) is an operator assistive technology funded by the U.S. Department of Energy Office of Nuclear Energy and developed at Idaho National Laboratory. The project works in collaboration with an advanced prognostics system called PRO-AID developed at Argonne National Laboratory. The COSS provides a human-machine interface to help operators maintain situation awareness and detect faults earlier than would be possible using conventional control room technologies at nuclear power plants. This report represents a status report outlining third-year efforts to develop and validate the COSS. The COSS has now been implemented as a prototype system, with multiple interaction design concepts on multiple plant systems in the simulator from a commercial nuclear power plant. Two studies involving three licensed reactor crews were conducted to evaluate the COSS. This report captures insights into the development of COSS as well as operator feedback and future development guidance derived from the operator-in-the-loop simulator studies.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2018

Toward a Predictive Understanding of the Response of Belowground Microbial Carbon Turnover to Climate Change Drivers in a Boreal Peatland

Peatlands are wetlands that act as giant "carbon banks", storing approximately one-third of Earth's soil carbon. Peatland carbon banks cover large areas in northern latitudes including the Arctic and evidence from previous work suggests that northern peatlands store a lot of carbon partly because they are cold and microbes don't work very fast to decompose organic matter in the cold. The concern is that with increasing temperatures, microbes will be become more active and release more carbon from the "bank" as greenhouse gases, carbon dioxide and natural gas (methane). However, there are many more factors that could determine why peatlands store so much carbon such as the fact that they are acidic, low in oxygen, or because they contain a peat moss carpet. All of these factors have been shown to slow down the activity of microbes that release greenhouse gases through the decomposition of organic matter. For example, peat mosses naturally produce organic chemical compounds that are thought to poison microbes, thereby limiting their activity. For this reason, peat moss was used in the past as a food preservative. As the amount of carbon dioxide increases in Earth's atmosphere, it also predicted that plants will become more active and produce more usable organic matter for microbes. Therefore, this project addressed the resilience of the peatland carbon bank to warming and the accumulation carbon dioxide in the atmosphere. The project was conducted at the Marcell Experimental Forest (MEF), northern Minnesota, where the Oak Ridge National Lab (ORNL) has established an experimental site known as Spruce and Peatland Response Under Climatic and Environmental Change (SPRUCE). The SPRUCE site simulates environmental change at the ecosystem scale, allowing us to understand how all organisms, from microbes to trees, will respond to higher temperatures and increased carbon dioxide in the atmosphere. From 2014 to 2017, the response of peatlands to environmental change was evaluated through multiple field campaigns each year along with laboratory research. Environmental changes were initiated in stages; soil heating began in 2014, air heating in 2015, and carbon dioxide enrichment in 2016. It was shown that after 1 year, soil heating alone resulted in an exponential increase in methane release to the atmosphere. However, this response was due solely to surface processes and not degradation of deep peat, which represents much older carbon stores. Studies in the laboratory showed that only the top 20–30 cm of peat from experimental plots had higher methane production rates at elevated temperatures. Further investigations using the latest advanced analytical chemistry and microbiology methods confirmed that greenhouse gas production primarily originated from decomposition of organic matter produced recently by plants and not from old peat. No differences in microbial abundances, dissolved organic matter concentrations or degradative enzyme activities were observed among treatments after 1 year of soil heating alone. The activity and not the abundance of microbial communities responded over this time scale. Subsequent field investigations from 2015 to 2017 supported these initial investigations that changes in chemistry and the release of gases from microbial activity was primarily occurring at the surface of the peatland. Thus, our initial results over the first few years of simulated environmental change indicated that the large store of deep peat carbon will be resistant to anaerobic degradation under future climatic warming. Peatland soils are poor in mineral nutrients, and it was thought previously that the decomposition of plant matter in the soil is controlled by processes leading primarily to methane production (methanogenesis), ultimately producing similar amounts of carbon dioxide and methane during organic matter degradation. However, we observed that much more carbon dioxide is produced than methane from the surface peatland. Using a combination of state of the art molecular techniques, this project showed that novel microbial processes involving the respiration or “breathing” of organic matter itself may be responsible for most of gas release from the peatland as carbon dioxide. This has opened up a whole new area of research in how wetlands respond to environmental change.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2010

Elementary Reactions in Polynuclear Ions and Aqueous Mineral Interfaces: A New Geology

Since they first puzzled over the geometric regularity of faceted crystals, geologists have been striving for a molecular-level understanding of the processes that control the transformation of earth materials. The relative lack of success in this endeavor can be revealed by asking why, if everyone knows what a molecular biologist is, there is no such corresponding occupation as a molecular geologist. That this should be so is even more surprising considering the vast amount of effort devoted over the 20th century to the determination of thousands of crystal structures of minerals of geological importance. Up through the 1970s every geology department in a major research university had at least one specialist in X-ray mineralogy and crystallography. Roughly contemporaneous with the understanding of plate tectonics, geology had completed a remarkably comprehensive database of the crystal structures of thousands of minerals making up the Earth's crust and the more remote mineral assemblages making up the Earth's mantle. Uncovering the fundamental atomic structures of earth materials should have had the same transformational effect on geology that, for example, protein crystallography had on biology. The most basic and most interesting questions, such as the motions of tectonic plates, the rates of dissolution and weathering of rocks at the earth's surface into primary oxides and clay minerals, the process of replacing and preserving biological materials with minerals on deep time-scales, and the fractionation of isotopes during establishment of the earth's rock record have a molecular component that is no less central or less fascinating than those underpinning biological processes.

58 GEOSCIENCES↗
DOE OSTI2015

Experimental investigations of electron heating dynamics and ion energy distributions in capacitive discharges driven by customized voltage waveforms

Capacitively coupled radio frequency plasmas driven by customized voltage waveforms provide enhanced opportunities to control process-relevant energy distributions of different particle species. Here, we present an experimental investigation of the spatio-temporal electron heating dynamics probed by Phase-Resolved Optical Emission Spectroscopy (PROES) in an argon discharge driven by up to three consecutive harmonics of 13.56 MHz with individually adjustable harmonics' amplitudes and phases. PROES and voltage measurements are performed at fixed total voltage amplitudes as a function of the number of driving harmonics, their relative phases, and pressure to study the effects of changing the applied voltage waveform on the heating dynamics in collisionless and collisional regimes. Additionally, the ion energy distribution function (IEDF) is measured at low pressure. In this collisionless regime, the discharge is operated in the α-mode. The velocity of energetic electron beams generated by the expanding sheaths is found to be affected by the number of driving harmonics and their relative phases. This is understood based on the sheath dynamics obtained from a model that determines sheath voltage waveforms. The formation of the measured IEDFs is understood and found to be directly affected by the observed changes in the electron heating dynamics. It is demonstrated that the mean ion energy can be controlled by adjusting the harmonics' phases. In the collisional regime at higher pressures changing the number of harmonics and their phases at fixed voltage is found to induce heating mode transitions from the α- to the γ-mode. Finally, a method to use PROES as a non-invasive diagnostic to monitor and detect changes of the ion flux to the electrodes is developed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Direct electrode-to-electrode regeneration of end-of-life batteries via electrode–electrolyte interphase dissolution

Lithium-ion battery recycling remains constrained by processes that recover metals at the expense of electrode integrity, while even direct recycling typically requires shredding to black mass followed by binder removal, separation, and full electrode refabrication. Here, we introduce direct electrode-to-electrode regeneration (DEER), a simultaneous electrochemical regeneration of used NMC and graphite electrodes from end-of-life batteries in their intact form by dissolving the passivating electrode–electrolyte interphase (EEI). DEER employs 1,3-dimethyl-2-imidazolidinone (DMI), a high donor number solvent that creates a thermodynamic environment favorable for solubilizing redox inactive EEI components. DEER dissolves the thick EEI on both used electrodes while preserving electrode integrity, enabling up to 95% capacity regain and improved cycling stability with a residual LiF-rich interphase. Operando Raman, operando IR, and post-mortem NMR directly track the electrochemically driven dissolution of carbonate-derived EEI species in the used DMI-based recycling electrolyte. Technoeconomic and life-cycle analyses show that DEER reduces the cost of recycled cell manufacturing by 56% relative to pyro- and hydrometallurgy, while lowering energy use and greenhouse gas emissions. Overall, DEER establishes the first validated pathway to directly regenerate and reuse electrodes harvested from truly end-of-life batteries, converting the key interfacial bottleneck into a controllable dissolution process and opening a practical route toward electrode level circularity.

Kim, Kiwon [Cornell Univ., Ithaca, NY (United Stat↗
DOE OSTI2022

BioGeoChemistry at Interfaces (LLNL SFA OBER FY22 Program Management and Performance Report)

The focus of the BioGeoChemistry at Interfaces SFA is to identify and quantify the biogeochemical processes and the underlying mechanisms that control actinide mobility in an effort to reliably predict and control the cycling and migration of actinides in the environment. The research approach includes: (1) Field Studies that capture actinide behavior on the timescale of decades (Research Thrust 1), and (2) Fundamental Laboratory Studies that isolate specific biogeochemical processes observed in the field (Research Thrust 2). These Research Thrusts are underpinned by the unique capabilities and staff expertise at Lawrence Livermore National Laboratory, allowing the BioGeoChemistry at Interfaces SFA to advance our understanding of actinide migration behavior in the environment, and serve as an resource for environmental radiochemistry research internationally. In the past year, our greater focus on transient redox gradients across stratified waters, sediment-water interfaces, and mineral-water interfaces extended our research beyond actinides to address processes controlling cycling of redox-sensitive metals more broadly. Nevertheless, Research Thrusts 1 and 2 are guided by the following broad central hypotheses that were developed during our last program review held at the end of FY18: Thrust 1 Hypothesis: Biogeochemical processes occurring on the timescale of years to decades lead to greater actinide recalcitrance in sediments and limits their migration in surface and groundwater. Thrust 2 Hypothesis: Long-term biogeochemical processes include mineral and surface alteration, which leads to stabilization of actinide surface associations or incorporation into mineral precipitates. Our strategic goal is to use the knowledge gained from our Science Plan to advance our understanding of the behavior of actinides and other radionuclides (e.g. Cs) and provide DOE with the scientific basis for remediation and long-term stewardship of DOE’s legacy sites. More broadly, we will enhance our understanding of transport phenomena in environmental systems sciences with a particular emphasis on environmentally relevant (long-term) timescales. While we retain our focus on actinide biogeochemistry, our increased focus on overall biogeochemical processes occurring at unique Test Bed locations associated with this SFA provides fundamental information on abiotic and biotic redox processes that control the cycling of redox sensitive metals under dynamic and transient conditions.

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

LLNL SFA OBER FY23 Program Management and Performance Report: BioGeoChemistry at Interfaces

The focus of the BioGeoChemistry at Interfaces SFA has been to identify and quantify the biogeochemical processes and the underlying mechanisms that control actinide mobility in an effort to reliably predict and control the cycling and migration of actinides in the environment. The research approach has included: (1) Field Studies that capture actinide behavior on the timescale of decades (Research Thrust 1), and (2) Fundamental Laboratory Studies that isolate specific biogeochemical processes observed in the field (Research Thrust 2). These Research Thrusts are underpinned by the unique capabilities and staff expertise at Lawrence Livermore National Laboratory, allowing the BioGeoChemistry at Interfaces SFA to advance our understanding of actinide migration behavior in the environment, and serve as a resource for environmental radiochemistry research internationally (Figure 1). In FY23, our SFA research focused on transient redox gradients across stratified waters, sediment-water interfaces, and mineral-water interfaces to address processes controlling cycling of redox-sensitive metals. Nevertheless, Research Thrusts 1 and 2 are guided by the following broad central hypotheses that were developed during our last program review held at the end of FY18: Thrust 1 Hypothesis: Biogeochemical processes occurring on the timescale of years to decades lead to greater actinide recalcitrance in sediments and limits their migration in surface and groundwater. Thrust 2 Hypothesis: Long-term biogeochemical processes include mineral and surface alteration, which leads to stabilization of actinide surface associations or incorporation into mineral precipitates. Our strategic goal is to use the knowledge gained from our Science Plan to advance our understanding of the behavior of actinides and other radionuclides (e.g. Cs) and provide DOE with the scientific basis for remediation and long-term stewardship of DOE’s legacy sites. More broadly, we are improving our understanding of transport phenomena in environmental systems sciences with a particular emphasis on environmentally relevant (long-term) timescales. While we retained some of our historical focus on actinide biogeochemistry this past fiscal year, biogeochemical processes occurring at unique Test Bed locations associated with this SFA provide fundamental information on abiotic and biotic redox processes that control the cycling of redox sensitive metals under dynamic and transient conditions. Furthermore, in collaboration with SFA teams at Argonne National Laboratory, our SFA has begun to transition away from the current research focus and develop a new research program in terrestrial wetland systems. The Terrestrial Wetland Function and Resilience SFA program plan will be delivered to the Environmental System Science (ESS) program within BER at the end of FY23.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Fusion Energy Science Joint Facilities and Theory Research Target 2011: Final Report for the Period October 1, 2010 through September 30, 2011

Briefly stated, the goal of this combined experiment/theory milestone was to improve our knowledge of the physics processes that control the H-mode pedestal by applying models of these mechanisms to experimental data. A concerted and coordinated effort of experimental, theory and modeling activities has examined several physics mechanisms of interest, and has met the goals of the milestone. A few noteworthy results will be noted here. The activity has applied peeling-ballooning theory to all three machines, and increased confidence that the theory predicts the ultimate limits to pedestal height in an ELMing plasma. The activity has expanded the range of conditions for testing of the EPED model, and increased confidence in the ability of the model to compute the pedestal pressure height in medium aspect ratio tokamaks. Kinetic neoclassical models have been used to verify that an important analytic model for the pedestal bootstrap current has good accuracy in many regimes of interest but needs correction at high collisionality. A benchmarking effort between electromagnetic gyrokinetic codes has provided increased understanding of how to use these codes in the pedestal, and has laid the groundwork for using these codes to study linear stability of gyrokinetic modes in and on top of the pedestal. Comparisons of data and models have led to successful simulations of a quasi-coherent mode in C-Mod and to the tentative identification of a high frequency mode in DIII-D. A kinetic neoclassical model qualitatively agrees with some features of pedestal density profiles. A paleoclassical transport model quantitatively predicts some features of the electron temperature profiles in NSTX and DIII-D. The milestone activity also laid the groundwork for future advancements in understanding and predicting the pedestal. All three machines obtained a wealth of pedestal data under a wide variety of operating conditions. Some of these data have been analyzed already, and the analysis and comparison with models will provide important results over the next year or two. Many codes were improved in significant ways in order to model data under the challenging conditions of the pedestal. In addition, new and strengthened collaborations were established between experiment, modeling and theory, and these efforts include providing mechanisms for sharing experimental data. All of these efforts will continue to provide major benefits to future pedestal studies. Much of the experimental and modeling work performed to support this milestone is reported in detail in the research contributions to this report. Here, a summary of results from the various contributions, as they pertain to several proposed pedestal physics processes, is discussed here. Emphasis is placed on mechanisms for which there are results from one or more machines or one or more models. Work from preceding quarterly reports is used for some of this summary. At the end of this summary, a brief summary of implications for ITER and implications for future work will be presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

EGS Collab Project Experiment 1 Overview and Progress

Enhanced Geothermal Systems (EGS) offer the potential to extract and use large quantities of clean energy, but questions remain on reservoir creation and sustainability. The EGS Collab project, supported by the US Department of Energy’s Geothermal Technologies Office, is establishing a suite of highly monitored and well-characterized intermediate-scale (~10-20 m) field test beds along with fracture stimulation and interwell flow tests to better understand processes that control formation of effective subsurface heat exchangers. EGS Collab tests will provide a means of testing tools and concepts that could later be employed under geothermal reservoir conditions at DOE’s Frontier Observatory for Research in Geothermal Energy (FORGE) or enhanced geothermal systems. Key to the project is using numerical simulations in the experiment design and interpretation of results. Our first set of experiments is underway at the Sanford Underground Research Facility (SURF) in South Dakota. To date, stepwise stimulations have been performed at two locations, with the final stimulation connecting our injection and production wells. Numerous data have been collected and are currently being analyzed.

Enhanced Geothermal Systems, EGS Collab, Stimulati↗
DOE OSTI2016

Characterization of thin film deposits on tungsten filaments in catalytic chemical vapor deposition using 1,1-dimethylsilacyclobutane

Metal filament plays a key role in the technique of catalytic chemical vapor deposition (Cat-CVD) as it serves as a catalyst in dissociating the source gas to form reactive species. These reactive species initiate the gas-phase reaction chemistry and final thin film and nanostructure formation. At the same time, they also react with the metal itself, leading to the formation of metal alloys and other deposits. The deposits on the tungsten filaments when exposed to 1,1-dimethylsilacyclobutane (DMSCB), a single-source precursor for silicon carbide thin films, in the process of Cat-CVD were studied in this work. It has been demonstrated that a rich variety of deposits, including tungsten carbides (W{sub 2}C and WC), tungsten silicide (W{sub 5}Si{sub 3}), silicon carbide, amorphous carbon, and graphite, form on the W filament surfaces. The structural and morphological changes in the tungsten filaments depend strongly on the DMSCB pressure and filament temperature. At 1000 and 2000 °C, the formation of WC and W{sub 2}C dominates. In addition, a thin amorphous carbon layer has been found at 1500 °C with the 0.12 and 0.24 Torr of DMSCB and a lower temperature of 1200 °C with the 0.48 Torr of DMSCB. An increase in the DMSCB sample pressure gives rise to higher Si and C contents. As a result, the formation of SiC and W{sub 5}Si{sub 3} has been observed with the two high-pressure DMSCB samples (i.e., 0.24 and 0.48 Torr). The rich decomposition chemistry of DMSCB on the W surfaces is responsible for the extensive changes in the structure of the W filament, providing support for the close relationship between the gas-phase decomposition chemistry and the nature of alloy formation on the metal surface. The understanding of the structural changes obtained from this work will help guide the development of efficient methods to solve the filament aging problem in Cat-CVD and also to achieve a controllable deposition process.

36 MATERIALS SCIENCE↗
DOE OSTI2020

FALCON: Framework for Anomaly Detection in Industrial Control Systems

Industrial Control Systems (ICS) are used to control physical processes in critical infrastructure. These systems are used in a wide variety of operations such as water treatment, power generation and distribution, and manufacturing. While the safety and security of these systems are of serious concern, recent reports have shown an increase in targeted attacks aimed at manipulating physical processes to cause catastrophic consequences. This trend emphasizes the need for algorithms and tools that provide resilient and smart attack detection mechanisms to protect ICS. In this paper, we propose an anomaly detection framework for ICS based on a deep neural network. The proposed methodology uses dilated convolution and long short-term memory (LSTM) layers to learn temporal as well as long term dependencies within sensor and actuator data in an ICS. The sensor/actuator data are passed through a unique feature engineering pipeline where wavelet transformation is applied to the sensor signals to extract features that are fed into the model. Additionally, this paper explores four variations of supervised deep learning models, as well as an unsupervised support vector machine (SVM) model for this problem. The proposed framework is validated on Secure Water Treatment testbed results. This framework detects more attacks in a shorter period of time than previously published methods.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2010

Large Scale Laser Two-Photon Polymerization Structuring for Fabrication of Artificial Polymeric Scaffolds for Regenerative Medicine

We present a femtosecond Laser Two-Photon Polymerization (LTPP) system of large scale three-dimensional structuring for applications in tissue engineering. The direct laser writing system enables fabrication of artificial polymeric scaffolds over a large area (up to cm in lateral size) with sub-micrometer resolution which could find practical applications in biomedicine and surgery. Yb:KGW femtosecond laser oscillator (Pharos, Light Conversion. Co. Ltd.) is used as an irradiation source (75 fs, 515 nm (frequency doubled), 80 MHz). The sample is mounted on wide range linear motor driven stages having 10 nm sample positioning resolution (XY--ALS130-100, Z--ALS130-50, Aerotech, Inc.). These stages guarantee an overall travelling range of 100 mm into X and Y directions and 50 mm in Z direction and support the linear scanning speed up to 300 mm/s. By moving the sample three-dimensionally the position of laser focus in the photopolymer is changed and one is able to write complex 3D (three-dimensional) structures. An illumination system and CMOS camera enables online process monitoring. Control of all equipment is automated via custom made computer software ''3D-Poli'' specially designed for LTPP applications. Structures can be imported from computer aided design STereoLihography (stl) files or programmed directly. It can be used for rapid LTPP structuring in various photopolymers (SZ2080, AKRE19, PEG-DA-258) which are known to be suitable for bio-applications. Microstructured scaffolds can be produced on different substrates like glass, plastic and metal. In this paper, we present microfabricated polymeric scaffolds over a large area and growing of adult rabbit myogenic stem cells on them. Obtained results show the polymeric scaffolds to be applicable for cell growth practice. It exhibit potential to use it for artificial pericardium in the experimental model in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Atomistic modeling of nanoparticle generation in short pulse laser ablation of thin metal films in water

Laser ablation in liquids is actively used for generation of clean colloidal nanoparticles with unique shapes and functionalities. The fundamental mechanisms of the laser ablation in liquids and the key processes that control the nanoparticle structure, composition, and size distribution, however, are not yet fully understood. In this paper, we report the results of first atomistic simulations of laser ablation of metal targets in liquid environment. A model combining a coarse-grained representation of the liquid environment (parameterized for water), a fully atomistic description of laser interactions with metal targets, and acoustic impedance matching boundary conditions is developed and applied for simulation of laser ablation of a thin silver film deposited on a silica substrate. The simulations, performed at two laser fluences in the regime of phase explosion, predict a rapid deceleration of the ejected ablation plume and the formation of a dense superheated molten layer at the water-plume interface. The water in contact with the hot metal layer is brought to the supercritical state and transforms into an expanding low density metal-water mixing region that serves as a precursor for the formation of a cavitation bubble. Two distinct mechanisms of the nanoparticle formation are predicted in the simulations: (1) the nucleation and growth of small (mostly ≤10nm) nanoparticles in the metal-water mixing region and (2) the formation of larger (tens of nm) nanoparticles through the breakup of the superheated molten metal layer triggered by the emergence of complex morphological features attributed to the Rayleigh-Taylor instability of the interface between at the superheated metal layer and the supercritical water. The first mechanism is facilitated by the rapid cooling of the growing nanoparticles in the supercritical water environment, resulting in solidification of the nanoparticles located in the upper part of the mixing region on the timescale of nanoseconds. The computational prediction of the two mechanisms of nanoparticle formation yielding nanoparticles with different characteristic sizes is consistent with experimental observations of two distinct nanoparticle populations appearing at different stages of the ablation process.

Chemistry↗
DOE OSTI2018

An Overview of the EGS Collab Project: Field Validation of Coupled Process Modeling of Fracturing and Fluid Flow at the Sanford Underground Research Facility, Lead, SD

Enhanced Geothermal Systems (EGS) development will require an ability to accurately predict the flow rates and temperatures of the production wells. While simple in concept, complex heterogeneous fracture pathways can lead to channeling, short-circuiting, and premature thermal breakthrough complicating EGS. The EGS Collab project will establish a suite of intermediate-scale (~10-20 m) field test beds coupled with stimulation and interwell flow tests to provide a basis to better understand the fracture geometries and processes that control heat transfer between rock and stimulated fractures. These experiments will provide a means of testing tools, codes, and concepts that could later be employed under geothermal reservoir conditions at FORGE and in EGS. We will perform well-controlled, in situ experiments focused on rock fracture behavior and permeability enhancement. Pre- and post-test modeling of each test will allow for model prediction and validation. Comprehensive instrumentation will be used to collect high-quality, high-resolution geophysical and fracture characterization and fluid flow data. ,These data will be analyzed and compared with models and field observations to further elucidate the basic relationships between stress, induced seismicity, and permeability enhancement. To the maximum extent achievable, we will observe and quantify other key governing parameters that impact permeability, and attempt to understand how these parameters might change throughout the development and operation of an EGS project with the goal of enabling commercial viability of EGS. The Sanford Underground Research Facility (SURF) in South Dakota was selected as the EGS Collab project experimental site based on the evaluation of information from several sites. Our team has designed and constructed the first field experiment planned for this project, which is supported by the US Department of Energy’s Geothermal Technologies Office.

EGS, FORGE, field fracture stimulation and flow ex↗
DOE OSTI2025

Digital Twin Applications in the Water Sector: A Review

As cities develop and resource demands rise, the water sector faces crucial challenges to deliver reliable, sustainable, and efficient services. Digital Twins (DTs), virtual replicas of physical systems, offer a promising tool to transform how we manage water infrastructure. Originally developed in the aerospace industry, DTs are now gaining traction in the water sector, enabling real-time monitoring, simulation, and predictive control of water and wastewater treatment, collection and distribution networks, and water reclamation and reuse systems. While still emerging in the water sector, DTs have shown potential to enhance operational efficiency, reduce environmental impacts, and support smarter, more resilient water management. This review study provides a comprehensive overview of current DT applications in the water sector, highlighting successful case studies, technical challenges, and knowledge gaps. It also explores how DTs can help bridge the water–energy nexus by optimizing resources utilized across interconnected systems. By synthesizing recent advances and identifying future research directions, this paper illustrates how DTs can play a central role in building sustainable, adaptive, and digitally-enabled water infrastructure.

digital twin↗
DOE OSTI2011

ENHANCED UNCERTAINTY ANALYSIS FOR SRS COMPOSITE ANALYSIS

The Composite Analysis (CA) performed for the Savannah River Site (SRS) in 2009 (SRS CA 2009) included a simplified uncertainty analysis. The uncertainty analysis in the CA (Smith et al. 2009b) was limited to considering at most five sources in a separate uncertainty calculation performed for each POA. To perform the uncertainty calculations in a reasonable amount of time, the analysis was limited to using 400 realizations, 2,000 years of simulated transport time, and the time steps used for the uncertainty analysis were increased from what was used in the CA base case analysis. As part of the CA maintenance plan, the Savannah River National Laboratory (SRNL) committed to improving the CA uncertainty/sensitivity analysis. The previous uncertainty analysis was constrained by the standard GoldSim licensing which limits the user to running at most four Monte Carlo uncertainty calculations (also called realizations) simultaneously. Some of the limitations on the number of realizations that could be practically run and the simulation time steps were removed by building a cluster of three HP Proliant windows servers with a total of 36 64-bit processors and by licensing the GoldSim DP-Plus distributed processing software. This allowed running as many as 35 realizations simultaneously (one processor is reserved as a master process that controls running the realizations). These enhancements to SRNL computing capabilities made uncertainty analysis: using 1000 realizations, using the time steps employed in the base case CA calculations, with more sources, and simulating radionuclide transport for 10,000 years feasible. In addition, an importance screening analysis was performed to identify the class of stochastic variables that have the most significant impact on model uncertainty. This analysis ran the uncertainty model separately testing the response to variations in the following five sets of model parameters: (a) K{sub d} values (72 parameters for the 36 CA elements in sand and clay), (b) Dose Parameters (34 parameters), (c) Material Properties (20 parameters), (d) Surface Water Flows (6 parameters), and (e) Vadose and Aquifer Flow (4 parameters). Results provided an assessment of which group of parameters is most significant in the dose uncertainty. It was found that K{sub d} and the vadose/aquifer flow parameters, both of which impact transport timing, had the greatest impact on dose uncertainty. Dose parameters had an intermediate level of impact while material properties and surface water flows had little impact on dose uncertainty. Results of the importance analysis are discussed further in Section 7 of this report. The objectives of this work were to address comments received during the CA review on the uncertainty analysis and to demonstrate an improved methodology for CA uncertainty calculations as part of CA maintenance. This report partially addresses the LFRG Review Team issue of producing an enhanced CA sensitivity and uncertainty analysis. This is described in Table 1-1 which provides specific responses to pertinent CA maintenance items extracted from Section 11 of the SRS CA (2009). As noted above, the original uncertainty analysis looked at each POA separately and only included the effects from at most five sources giving the highest peak doses at each POA. Only 17 of the 152 CA sources were used in the original uncertainty analysis and the simulation time was reduced from 10,000 to 2,000 years. A major constraint on the original uncertainty analysis was the limitation of only being able to use at most four distributed processes. This work expanded the analysis to 10,000 years using 39 of the CA sources, included cumulative dose effects at downstream POAs, with more realizations (1,000) and finer time steps. This was accomplished by using the GoldSim DP-Plus module and the 36 processors available on a new windows cluster. The last part of the work looked at the contribution to overall uncertainty from the main categories of uncertainty variables: K{sub d}s, dose parameters, flow parameters, and material properties. This was not intended to be a detailed sensitivity analysis but only to see in very general terms what broad category of parameters contributes most significantly to overall uncertainty in the CA dose. This analysis was not intended to be a final CA uncertainty calculation and there was no intent to revise the stochastic distributions as part of this work.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Cation Data for the East River Watershed, Colorado (2014-2025)

This data package contains mean values for cation concentration for water samples taken from the East River Watershed in Colorado. Inductively coupled plasma mass spectrometry (ICP-MS) has been used to measure the concentrations of elements of interest simultaneously for the East River Watershed, Colorado groundwater and surface water samples to inform insights on the biogeochemistry processes within the watershed. The East River is part of the Watershed Function Scientific Focus Area (WFSFA) located in the Upper Colorado River Basin, United States. For samples collected prior to 06-16-2021, the instrumentation, Elan DRC II, PerkinElmer SCIEX, automatically switches among the three models necessary to analyze all 37 elements. These 37 elements include: (1) Lithium (Li), Beryllium (Be), Boron (B), Sodium (Na), Magnesium (Mg), Aluminium (Al), Silicon (Si), Phosphorus (P), Titanium (Ti), Cobalt (Co), Nickel (Ni), Copper (Cu), Zinc (Zn), Germanium (Ge), Arsenic (As), Rubidium (Rb), Strontium (Sr), Zirconium (Zr), Molybdenum (Mo), Silver (Ag), Cadmium (Cd), Tin (Sn), Antimony (Sb), Caesium (Cs), Barium (Ba), Europium (Eu), Lead (Pb), Thorium (Th), Uranium (U) using standard model, argon Ar as reaction gas, (2) Potassium (K), Calcium (Ca), Vanadium (V), Chromium (Cr), Manganese (Mn), Iron (Fe) using dynamic reaction cell (DRC) model, ammonia NH3 as reaction gas, and (3) Phosphorus (P) and Selenium (Se) using DRC model, oxygen O2 as reaction gas. Note for the samples with higher concentrations of chloride (Cl-), asenic (As) concentrations were analysed with DRC model (oxygen O2 as reaction gas) to avoid the interference of chloride. For samples collected on and after 06-16-2021, an advanced Agilent 8900 triple quadrupole inductively coupled plasma mass spectrometry system (Agilent 8900 QQQ ICP-MS, Agilent Technologies) has been used to measure the concentrations of interested 36 elements simultaneously for environmental samples, including (1) Lithium (Li), Beryllium (Be) and Boron (B) using standard no gas mode, (2) Sodium (Na), Magnesium (Mg), Aluminium (Al) Phosphorus (P), Potassium (K), Chromium (Cr), Manganese (Mn), Iron (Fe), Cobalt (Co), Nickel (Ni), Copper (Cu), Zinc (Zn), Germanium (Ge), Arsenic (As), Rubidium (Rb), Strontium (Sr), Zirconium (Zr), Molybdenum (Mo), Silver (Ag), Cadmium (Cd), Tin (Sn), Antimony (Sb), Cesium (Cs), Barium (Ba), Europium (Eu), Lead (Pb), Thorium (Th) and Uranium (U) using standard helium (He) collision mode, (3) Titanium (Ti) and Vanadium (V) using high Energy (HEHe) helium (He) collision mode, and (4) Silicon (Si), Calcium (Ca) and Selenium (Se) using standard H2 reaction mode. All samples were prepared/diluted with 2% (v/v) ultrapure nitric acid in Milli-Q water (18.2 mega ohm-cm), and analyzed under a rigorous quality assurance and quality control (QA/QC) process. This data package contains (1) a zip file (cation_data_2014_2025.zip) containing a total of 5,849 files: 5.848 data files of cation data from across the Lawrence Berkeley National Laboratory (LBNL) Watershed Function Scientific Focus Area (SFA) which is reported in .csv files per location and a locations.csv (1 file) with latitude and longitude for each location; (2) a file-level metadata (v6_20260901_flmd.csv) file that lists each file contained in the dataset with associated metadata; (3) a data dictionary (v6_20260901_dd.csv) file that contains terms/column_headers used throughout the files along with a definition, units, and data type; (4) PDF and docx files for the detemination of Method Detection Limits (MDLs) for ICP-MS PerkinElmer DRC II instrumentation (Detemination_of_Method_Detection_Limits__MDLs__for_ICP_MS__PerkinElmer_Elan_DRC_II__LBL_Bldg74_Lab214D) for samples before November 2021; (5) PDF and docx files for the determination of MDLs for ICP-MS Agilent 8900 QQQ instrumentation (ICP_MS_Analysis_detection_limits_and_QA_QC_WenmingDong_updated_2026-08-06) for samples November 2021 and onward. Missing values within the anion data files are noted as either "-9999" or "0.0" for not detectable (N.D.) data. There are a total of 113 locations containing cation data. Update on 2021-04-11: Added Detemination of Method Detection Limits (MDLs) for ICP-MS document, which can be accessed as a PDF or with Microsoft Word. Update on 2022-06-10: versioned updates to this dataset was made along with these changes: (1) updated cation data for all locations up to 2021-12-31, (2) removal of units from column headers in datafiles, (3) added row underneath headers to contain units of variables, (4) removed suffix and prefix on two variables (“aqberylliumion_asberyllium” and “aqlithiumion_aslithium”), (5) added -9999 for empty numerical cells, and (6) the addition of the file-level metadata (flmd.csv) and data dictionary (dd.csv) were added to comply with the File-Level Metadata Reporting Format. Update on 2022-09-09: Updates were made to reporting format specific files (file-level metadata and data dictionary) to correct swapped file names, add additional details on metadata descriptions on both files, add a header_row column to enable parsing, and add version number and date to file names (v2_20220909_flmd.csv and v2_20220909_dd.csv). Update on 2023-08-08: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-01-05. The file level metadata and data dictionary files were updated to reflect the additional data added. Update on 2024-03-11: Updates were made to both the data files and reporting format specific files. New available anion data was added, up until 2023-10-16. Further, revisions to the data files were made to remove incorrect data points (from 1970 and 2001). The reporting format specific files were updated to reflect the additional data added. Updated versions of the PDF and docx files for determination of MDLs for ICP-MS data were added to this dataset for samples starting in November 2021. Update on 2025-05-15: Updates were made to both the data files and reporting format specific files. New available cation data was added, up until the end of WY2024 (September 30, 2024). International Generic Sample Numbers (IGSNs), when registered, were added to the data files. The reporting format specific files were updated to reflect the additional data added. Update on 2026-09-01: Updates were made to both the data files and reporting format specific files. New available cation data was added, up until the end of WY2025 (September 30, 2025). Updated versions, as of 2026-08-06, of the PDF and docx files for determination of MDLs for ICP-MS data were added to this dataset for samples starting in November 2021.

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