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At least 847 records · Page 47

Scaling dynamics in low-salt-rejection reverse osmosis for high-salinity produced water desalination: Mechanistic modeling and membrane autopsy

Membrane scaling remains a critical barrier to the reliable operation of desalination systems, particularly for hypersaline produced water (PW) treatment. This study fills the knowledge gap of autopsy-based model validation for PW desalination by elucidating scaling mechanisms in a Low-Salt-Rejection Reverse Osmosis (LSRRO) system through the integration of pilot-scale experimentation and complementary modeling approaches. A semi-empirical modeling framework was developed and applied to a multistage pilot LSRRO system equipped with nanofiltration and RO membranes treating high-salinity PW from the Permian Basin. Water quality analysis showed that total dissolved solids decreased from ~130,000 mg/L to ~1900 mg/L in the permeate, then further reduced to ~300 mg/L by a second-pass RO. Two different thermodynamic modeling approaches were evaluated: the first extends the LSRRO framework by incorporating system complexity and scaling phenomena, whereas the second method explicitly captures concentration polarization in localized supersaturation. Both methods illustrate the tendency for carbonate and sulfate scaling throughout the stages. Membrane autopsies revealed a silica-dominated deposit matrix, localized CaSO 4 at Stage 2, and minor barite/celestite despite their prominence in model predictions. Quantum-chemical calculations indicated silica scaling can be rationalized by favorable adsorption of H 4 SiO 4 on Fe-oxide surfaces (ΔG ≈ −44 kJ/mol), providing a kinetic pathway for interfacial inorganic polymerization even when bulk equilibrium predictions are conservative. Overall, the thermodynamic scaling modeling and membrane autopsy revealed heterogeneous, localized deposits with limited impact on LSRRO performance, while quantum analysis rationalized the thermodynamically unfavorable precipitation formation under bulk equilibrium, reconciling model–autopsy discrepancies. These insights support targeted pretreatment and silica-specific antiscalants to extend membrane lifetime and increase recovery, providing a transferable framework for hypersaline water desalination systems. The combined experimental–computational approach provides new mechanistic insight into scaling in hypersaline membrane systems and establishes a transferable framework for predicting and mitigating scaling in next-generation desalination technologies.

Low-salt-rejection reverse osmosis↗

Learning model combining convolutional deep neural network with a self-attention mechanism for AC optimal power flow

Alternating current optimal power flow (OPF) analysis is critical for efficient and reliable operation of power systems. For large systems or repetitive computations, the traditional methods such as the direct and gradient methods, or non-traditional methods, such as the genetic algorithm and simulating annealing, are time-consuming and unsuitable for real-time computing. The work in this paper proposes a novel framework to obtain the optimal solution of power flow in real-time using a combination of convolutional neural networks and a self-attention mechanism. All parameters of the power networks are rearranged in an image-like shape of a multi-channel image where each channel is a two-dimensional matrix. The proposed approach is adaptive with every input size of power systems as well as frequent variations of network topologies without intervention to the framework core. The encompassment of all power system contexts in which all parameters of internal elements, generation costs, and topology information are included, contributes to the higher accuracy of inference compared to other current machine-learning-based OPF-solving methods. Besides, the proposed framework established on ubiquitous platforms is effortlessly integrated into current infrastructures of power systems, and the great efficiency along with the computation speed may serve as a critical point for practical implications, such as enabling faster decision-making during real-time operations, predicting system contingencies, and remedial actions based on an offline pre-trained model. Furthermore, this supervised learning process is applied to the dataset of four case studies of meshed power systems: the IEEE 5-bus system (IEEE-5), the IEEE 30-bus system (IEEE-30), the IEEE 39-bus system (IEEE-39), and the IEEE 57-bus system (IEEE-57) to prove the efficacy of the proposed method.

42 ENGINEERING↗

Networked Microgrid Topology Reconfiguration to Promote Fairness in Proactive Load Shedding

Increasing occurrences of natural disasters and grid emergency events consistently challenge the safe and reliable operations of power systems. During such emergency situations, system operators may proactively shed load to mitigate risks. However, uncoordinated implementation of load shedding may disrupt electricity supply and even lead to cascading failures. Meanwhile, it is crucial to address potential biases affecting different customers when executing load shedding. This paper addresses the dynamic topology reconfiguration problem for networked microgrids with distributed energy resources under emergency conditions. Specifically, we propose a novel rolling-horizon optimization model that integrates fairness-aware constraints into the networked microgrid topology reconfiguration. Unlike existing approaches that focus solely on efficiency or apply fairness considerations in static settings, our method explicitly incorporates temporal fairness constraints to restrict repeated or excessive load curtailment for load blocks. Moreover, the fairness-aware constraints are specifically developed for the context of dynamic networked microgrid topology reconfiguration, and are designed to be convex or amenable to linear reformulations, which offers a more tractable alternative to traditional models with non-convex formulations. Numerical studies on a modified IEEE 13-bus system and a larger-sized SMART-DS networked microgrid system demonstrate the performance of the proposed algorithm towards more fairness-aware networked microgrid topology reconfiguration decision-making.

24 POWER TRANSMISSION AND DISTRIBUTION↗

MOOSE-based Tritium Migration Analysis Program, Version 8 (TMAP8) for advanced open-source tritium transport and fuel cycle modeling

Tritium management is critical for the safety, sustainability, and economics of fusion energy systems, and advanced and reliable modeling tools help accelerate the development of tritium technologies. This paper presents the Tritium Migration Analysis Program, Version 8 (TMAP8), an open-source, MOOSE-based application developed to provide state-of-the-art tritium transport and fuel cycle modeling capabilities. TMAP8 aims to expand the capabilities of previous versions (i.e., TMAP4 and TMAP7) by leveraging modern computational techniques, ensuring high software quality assurance standards (key to building trust), and enabling multispecies, multiscale, and multiphysics simulations for integrated tritium transport modeling in complex geometries. This paper outlines TMAP8’s scope and rigorous development practices, emphasizing its transparency, accessibility, modularity, and reliability. We present the current suite of verification and validation cases based on those from TMAP4, demonstrating TMAP8’s accuracy and reliability against analytical solutions and experimental data. Additionally, the paper showcases TMAP8’s integrated fuel cycle modeling capabilities, highlighting its applicability at various scales and levels. The TMAP8 code and documentation are openly available, promoting collaborative development and widespread adoption within the fusion community. Future work will soon expand TMAP8’s verification and validation suite to include those from TMAP7 and other recent experimental studies for validation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Lab-scaled performance evaluation of novel water-lean solvents for post combustion CO 2 capture

Here, this work focuses on demonstrating the energetic performance and operational reliability in a continuous system of RTI's water-lean solvents for post-combustion CO 2 capture applications. RTI's Non-Aqueous Solvent, NAS-1A was subjected to 100 h of continuous, CO 2 capture and regeneration operation using a Lab-scale Gas Absorption System (LsGAS) while the CO 2 capture efficiency, mass balance, and total energy inputs were monitored. Throughout the test period, NAS-1A demonstrated stable operation with 90% CO 2 capture while requiring about 15% lower total energy input for solvent regeneration compared to 30 wt% monoethanolamine (MEA) solution. The use of a slipstream of CO 2 -rich solvent from the absorber sump reduced the regenerated CO 2 temperature before the gas was further cooled by the overhead condenser at the top of the desorber. The rich-split setup combined with a wash section may be an effective approach to remove water and solvent vapor from the regenerated CO 2 as well as to recover heat at the top of the desorber. NAS-1B was later developed and included a modifier component that lowers the heat of CO 2 absorption and reduces the vapor pressure of the amine component. The total energy inputs for 90% CO 2 capture with NAS-1B was found to be 25% less than that of the MEA. A gas chromatograph was used to monitor the amine concentration in the gas leaving the absorber wash section. It was found that under similar operating conditions, the presence of the modifier in NAS-1B reduces the amine in the absorber off-gas from 143 ppm in NAS-1A to 20 ppm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The HydroBio Dataset: a new data resource for evaluating existing and potential hydropower capacity and freshwater biodiversity in the conterminous United States

Hydropower is a critical source of affordable and reliable electricity and energy system stability services in the United States. Opportunities to expand US hydropower production include retrofitting existing non-powered dams to produce power, retrofitting existing hydropower dams to improve efficiency or increase capacity, or constructing new hydropower infrastructure on currently unregulated river reaches. We created the HydroBio Dataset, which summarizes existing and potential hydropower capacity and freshwater biodiversity at the sub-basin scale in the conterminous US to contextualize existing and potential grid contributions with the freshwater ecosystems in which dams are situated. We demonstrate a use-case of this dataset by rescaling and comparing potential non-powered dam nominal capacity to rarity-threat-weighted freshwater species richness for sub-basins where both types of data exist. On average, normalized freshwater biodiversity exceeded normalized potential non-powered dam nominal capacity in these sub-basins. Potential non-powered dam nominal capacity was concentrated in sub-basins in the Upper Mississippi and Ohio hydrologic regions while freshwater biodiversity was concentrated in the South Atlantic-Gulf, Ohio, and Tennessee hydrologic regions. Additionally, non-powered dams and existing hydropower dams are located in sub-basins with similar indices of freshwater biodiversity. The HydroBio Dataset adds an additional ecological dimension of context to our understanding of current and potential future US hydropower capabilities and is a valuable decision support tool for stakeholders tasked with balancing gains in services to the US power grid with the public and environmental benefits of freshwater ecosystems.

Biodiversity↗

Additively manufactured multiplexed inertial coalescence filters

Multiphase flows often pose a significant challenge to the efficient and reliable design of thermofluidic systems. This paper describes multiplexed inertial coalescence filters composed of parallel helical pathways, designed to capture fine droplets (<40 µm) through inertial separation while maintaining a low pressure drop (<400 Pa). Filtration efficiencies for 7 µm and 30 µm droplets were characterized for varying flow conditions, with complete capture observed above a threshold flow rate. Models for filtration efficiency and pressure drop were developed and validated against experimental results to allow system design and optimization, enabled by the tunable additive manufacturing approach used to fabricate the filters. Filter quality factor was computed for varying droplet sizes, showcasing exceptional quality factor when compared to state-of-the-art filters documented in the literature. In conclusion, this multiplexed inertial coalescence filtration approach could find use in dehumidification systems, fog harvesting, chemical reactors, and microgravity droplet capture.

3D Printing↗

Overcoming significant challenges in extracting off-stoichiometric thermodynamics using the compound energy formalism through complementary use of experimental and first principles data: A case study of Ba 1-x Sr x FeO 3-δ

The compound energy formalism (CEF) is a powerful framework to describe the thermodynamics of metal oxides as a function of off-stoichiometry, temperature, and composition. The thermodynamic properties are crucial materials design attributes in metal oxide-based oxygen-exchange chemical processes. Despite the richness of information an accurate CEF model provides, a method to determine a unique and accurate fit for oxygen exchange materials remains elusive. This contribution details a method for fitting the CEF model that overcomes the current fitting challenges through three innovations: 1) the combination of density functional theory calculations with experimental data decorrelates excess terms and delineates the enthalpic/entropic contributions to the Gibbs free energy; 2) a systematic determination of the important CEF model terms, removing thermodynamic predetermining human intervention; 3) a self-consistent solution of the starting oxygen offstoichiometry (δ 0 ) of thermogravimetric measurements. Thus, our method enables the reliable extraction of off-stoichiometric metal oxide thermodynamic properties and facilitates rapid materials compositional screening, and reliable process design of systems dependent on off-stoichiometric redox-active metal oxides. We apply this method to a Ba x Sr 1-x FeO 3-δ test case. We find by systematically examining the performance of the CEF model fit with and without each innovation that all three innovations are necessary for an accurate fit. We determined that reduction enthalpy is higher and more sensitive to off-stoichiometry when the Sr fraction is large (139.5 and 185.3 kJ/mol O 2 for SrFeO 3 at δ = 0 and δ = 0.5, respectively vs. nearly constant 83 kJ/mol O 2 for BaFeO 3 ). However, the reduction entropy is mostly insensitive to Sr fraction, but highly dependent on δ suggesting larger contributions in the non-configurational entropy parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Ground State Electronic Energy of Benzene

We report here on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground-state energy of the benzene molecule in a standard correlation-consistent basis set of double-ζ quality. As a broad international endeavor, our suite of wave function-based correlation methods collectively represents a diverse view of the high-accuracy repertoire offered by modern electronic structure theory. In our assessment, the evaluated high-level methods are all found to qualitatively agree on a final correlation energy, with most methods yielding an estimate of the FCI value around -863 mE H . However, we find the root-mean-square deviation of the energies from the studied methods to be considerable (1.3 mE H ), which in light of the acclaimed performance of each of the methods for smaller molecular systems clearly displays the challenges faced in extending reliable, near-exact correlation methods to larger systems. While the discrepancies exposed by our study thus emphasize the fact that the current state-of-the-art approaches leave room for improvement, we still expect the present assessment to provide a valuable community resource for benchmark and calibration purposes going forward.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Tribochemical Conversion of Methane to Graphene and Other Carbon Nanostructures: Implications for Friction and Wear

Tribochemistry involves chemical reactions occurring at sliding contact interfaces in the presence of gaseous and/or liquid media. It often leads to the formation of a solid reaction film (also termed boundary film) which controls friction and wear and hence the efficiency and reliability of moving mechanical systems (such as engines). Here we demonstrate tribochemical conversion of methane to graphene, nano-onion, and disordered carbons on the sliding surfaces of Ni-, Cu-, and CuNi-containing VN coatings at atmospheric pressure and room temperature, providing 2-3 orders of magnitude reduction in wear and similar to 50% reduction in friction compared to those of the uncoated steels. Transmission electron microscopy confirms that graphene forms preferably on metal rich nanoclusters of the composite coatings, while the carbon nano-onions are scattered throughout the carbon tribofilm. Ab initio molecular dynamics simulations elucidate underlying mechanisms involved in the tribochemical conversion of methane to carbon- based nanostructures in support of microscopic observations. These scientific findings may lead to new materials technologies that can use methane as a source for continuous and in situ lubrication. For example, there is an urgent need to curtail the uses of lubricating oils in natural gas compressors and engines as they contaminate the natural gas being compressed or burnt.

36 MATERIALS SCIENCE↗

High-Resolution Meteorology with Climate Change Impacts from Global Climate Model Data Using Generative Machine Learning

As renewable energy generation increases, the impacts of weather and climate on energy generation and demand become critical to the reliability of the energy system. However, these impacts are often overlooked. Global climate models (GCMs) can be used to understand possible changes to our climate, but their coarse resolution makes them difficult to use in energy system modelling. Here we present open-source generative machine learning methods that produce meteorological data at a nominal spatial resolution of 4 km at an hourly frequency based on inputs from 100 km daily-average GCM data. These methods run 40 times faster than traditional downscaling methods and produce data that have high-resolution spatial and temporal attributes similar to historical datasets. We demonstrate that these methods can be used to downscale projected changes in wind, solar and temperature variables across multiple GCMs including projections for more frequent low-wind and high-temperature events in the Eastern United States.

climate change↗

High-resolution inelastic x-ray scattering at the high energy density scientific instrument at the European X-Ray Free-Electron Laser

We introduce a setup to measure high-resolution inelastic x-ray scattering at the High Energy Density scientific instrument at the European X-Ray Free-Electron Laser (XFEL). The setup uses the Si (533) reflection in a channel-cut monochromator and three spherical diced analyzer crystals in near-backscattering geometry to reach a high spectral resolution. An energy resolution of 44 meV is demonstrated for the experimental setup, close to the theoretically achievable minimum resolution. The analyzer crystals and detector are mounted on a curved-rail system, allowing quick and reliable changes in scattering angle without breaking vacuum. The entire setup is designed for operation at 10 Hz, the same repetition rate as the high-power lasers available at the instrument and the fundamental repetition rate of the European XFEL. Among other measurements, it is envisioned that this setup will allow studies of the dynamics of highly transient laser generated states of matter.

47 OTHER INSTRUMENTATION↗

Upgrades and redesign of the National Ignition Facility’s soft x-ray opacity spectrometer (OpSpec)

The soft x-ray Opacity Spectrometer (OpSpec) used on the National Ignition Facility (NIF) has recently incorporated an elliptically shaped crystal. The original OpSpec used two convex cylindrical crystals for time-integrated measurements of point-projection spectra from 540 to 2100 eV. However, with the convex geometry, the low-energy portion of the spectrum suffered from high backgrounds due to scattered x-rays as well as reflections from alternate crystal planes. An elliptically shaped crystal allows an acceptance aperture at the crossover focus between the crystal and the detector, which reduces background and eliminates nearly all reflections from alternate crystal planes. The current elliptical design is an improvement from the convex cylindrical design but has a usable energy range from 900 to 2100 eV. In addition, OpSpec is currently used on 18 NIF shots/year, in which both crystals are typically damaged beyond reuse, so efficient production of 36 crystals/year is required. Design efforts to improve the existing system focus on mounting reliability, reducing crystal strain to increase survivability between mounting and shot time, and extending the energy range of the instrument down to 520 eV. The elliptical design, results, and future options are presented.

Wallace, M. S. (ORCID:0000000310871216)↗

Superconducting qubits in a flip-chip architecture

Flip-chip architectures have recently enabled significant scaling-up of multi-qubit circuits and have been used to assemble hybrid quantum systems that combine different substrates, for example, for quantum acoustics experiments. The standard flip-chip method uses superconducting galvanic connections between two substrates, typically implemented using sophisticated indium wafer-bonding systems, which give highly reliable and temperature-cyclable assemblies, but are expensive, somewhat inflexible in design, and require robust substrates that can sustain the large compressive forces required to cold-weld the indium bonds. A much simpler method is to assemble dies using very low-force contacts and air-dried adhesives, although this does not provide a galvanic contact between the dies. In this work, we demonstrate that the latter technique can be used to reliably couple superconducting qubit circuits, in which the qubits are on separate dies, without the need for a galvanic connection. We demonstrate full vector qubit control of each qubit on each of the two dies, with high-fidelity single-shot readout, and further demonstrate entanglement-generating excitation swaps as well as benchmark a controlled-Z entangling gate between the two qubits on the two dies. This exemplifies a simple and inexpensive assembly method for two-plus-one-dimensional quantum circuit integration that supports the use of delicate or unusually shaped substrates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Overview of preparation for the American WAKE ExperimeNt (AWAKEN)

The American WAKE ExperimeNt (AWAKEN) is a multi-institutional field campaign focused on gathering critical observations of wind farm–atmosphere interactions. These interactions are responsible for a large portion of the uncertainty in wind plant modeling tools that are used to represent wind plant performance both prior to construction and during operation and can negatively impact wind energy profitability. The AWAKEN field campaign will provide data for validation, ultimately improving modeling and lowering these uncertainties. The field campaign is designed to address seven testable hypotheses through the analysis of the observations collected by numerous instruments at 13 ground-based locations and on five wind turbines. The location of the field campaign in Northern Oklahoma was chosen to leverage existing observational facilities operated by the U.S. Department of Energy Atmospheric Radiation Measurement program in close proximity to five operating wind plants. The vast majority of the observations from the experiment are publicly available to researchers and industry members worldwide, which the authors hope will advance the state of the science for wind plants and lead to lower cost and increased reliability of wind energy systems.

17 WIND ENERGY↗

Atomistic measurement and modeling of intrinsic fracture toughness of two-dimensional materials

Quantifying the intrinsic mechanical properties of two-dimensional (2D) materials is essential to predict the long-term reliability of materials and systems in emerging applications ranging from energy to health to next-generation sensors and electronics. Currently, measurements of fracture toughness and identification of associated atomistic mechanisms remain challenging. Herein, we report an integrated experimental–computational framework in which in-situ high-resolution transmission electron microscopy (HRTEM) measurements of the intrinsic fracture energy of monolayer MoS 2 and MoSe 2 are in good agreement with atomistic model predictions based on an accurately parameterized interatomic potential. Changes in crystalline structures at the crack tip and crack edges, as observed in in-situ HRTEM crack extension tests, are properly predicted. Such a good agreement is the result of including large deformation pathways and phase transitions in the parameterization of the inter-atomic potential. The established framework emerges as a robust approach to determine the predictive capabilities of molecular dynamics models employed in the screening of 2D materials, in the spirit of the materials genome initiative. Moreover, it enables device-level predictions with superior accuracy (e.g., fatigue lifetime predictions of electro- and opto-electronic nanodevices).

Zhang, Xu↗

Analysis of AP1000 Small-Break Loss-of-Coolant Accident Using Reactor Transient Simulator

The Westinghouse Electric Company’s Advanced Passive Reactor (AP1000) is characterized by the incorporation of passive safety systems (PSSs) designed to ensure core cooling during transient events. The assessment of PSSs requires evaluation of their performance through a combination of experiments and simulations employing various thermal-hydraulic codes. In addition, detailed evaluation of PSSs for a specific reactor system transient analysis such as loss-of-coolant-accident analysis supports understanding representative integral effects test facility development and the further evolution model development and assessment process. Developing a reactor system code is a complex and time-consuming process that requires significant engineering expertise and effort. It can take several months to even years to complete in the early stages of reactor system design and analysis. However, this process can be expedited through the use of transient simulator models for similar reactor systems, which can be used for lesson learning and training purposes. This study uses the Personal Computer Transient Analyzer (PCTRAN) code. The main advantage of PCTRAN is its ease of use and ability to run faster than real time. This study presents the results obtained for a small-break loss-of-coolant accident (SBLOCA) for two breaks using the full version (licensed) of PCTRAN. The purpose of this investigation is to evaluate the overall system behavior during the postulated SBLOCA event as well as assess the capability of the PCTRAN code to reproduce the system response during transient events. The obtained results were compared with the Westinghouse NOTRUMP system code. The PCTRAN code proved to be reliable in predicting the qualitative behavior of the system in both transient cases. As for the system response, it was found that it is contingent on the activation time of the PSSs. The differences in reactor coolant system pressure between the two codes were attributed to the critical flow model and simplification of mass and energy balance. Despite PCTRAN’s limitations, it can still provide a reasonable prediction of various reactor parameters such as pressure, mass flow rate, and void fraction during a SBLOCA scenario. It is worth noting that PCTRAN currently employs a bulk approach similar to that of the Modular Accident Analysis Program (MAAP) and MELCOR codes. However, the upcoming version of PCTRAN will include an artificial intelligence–based detection and accident prevention system, as well as different models for different reactor components. Consequently, PCTRAN has the potential to be upgraded to match the system thermal-hydraulic codes of the U.S. Nuclear Regulatory Commission and become more widely used in cybersecurity to safeguard nuclear power plants from cyberattacks.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Evolving language of pediatric anxiety in electronic health records

Objectives This study aimed to identify and quantify semantic drift (ie, the change in semantic meaning over time) within expert-defined anxiety-related (AR) terminology and compare it to common electronic health record (EHR) vocabulary across longitudinal pediatric clinical notes. Materials and Methods A corpus of pediatric clinical notes from 2009 to 2022 was analyzed using computational methods. Semantic drift for each term was quantified using cosine similarity between annual temporal word embeddings. Contextual meaning was examined through changes in nearest neighbors across years. The Laws of Semantic Change were applied to assess the influence of word frequency and polysemy. Vocabulary terms were categorized as AR or common EHR. Results 98% of AR terminology maintained a cosine similarity between 0.00 and 0.50, indicating moderate semantic stability, whereas 90% of common EHR terms remained between 0.00 and 0.25, showing greater contextual stability overall. Frequent terms exhibited minimal change (Frequency Coefficient = 0.04), whereas highly polysemous or abbreviated terms showed less stability (Polysemy Coefficient = 0.630). AR terminology drifted more slowly than general EHR vocabulary (Type Coefficient = −0.179), further supported by significant year–type interactions (Coef = −0.09 to −0.523). Discussion Although anxiety-related terminology demonstrates slower semantic drift than general EHR vocabulary, subtle contextual shifts still occur that may affect downstream interpretability and retrieval in automated systems. Conclusion Continuous linguistic monitoring and adaptive modeling are essential to maintain semantic fidelity and ensure the long-term reliability of clinical decision support systems as healthcare documentation evolves.

Pediatric anxiety disorders↗