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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Stability evaluation and mitigation strategies in advanced tokamaks using 3D MHD spectroscopy

Multi-modal, active 3D MHD spectroscopy is applied in high-performance advanced tokamak scenarios to study their stability time evolution, revealing an intriguing dependence on both and . A tailored applied 3D field provides a 3D plasma response to extract the growth rate of the least stable mode. The estimated growth rate finds a decrease in stability when the minimum in the safety factor (q) passes through 2.0 and reveals inherent risks of crossing an additional rational surface at integer q min , even above the usual q = 1 sawtooth condition. Based on this result, the potential scenario in which q min ~ 2 can be safely crossed during a more stable lower β N phase was investigated, and the improved stability of this scenario is confirmed by the estimated growth rate. This shows that 3D MHD spectroscopy can offer insights into strategies for improving stability by identifying the vulnerable aspects of such scenarios. In addition, the method highlights its potential for instability avoidance by enabling early detection of multiple modes, even before magnetic coils can measure them. The measured growth rate by the 3D MHD spectroscopy shows its reliability by exhibiting a correlation with the programmed rises in plasma beta across various high β N and high q min discharges. In addition, this method is successfully applied during rapidly evolving I p ramp-up phases, a key part of the scenario development. By achieving reasonable growth rate measurements at high-performance scenario developments, this technique contributes to the development of advanced diagnostic tools for tokamak scenario stability, which will help identify an effective pathway to stable, high-performance scenarios.

Yang, S. M. [Princeton Plasma Physics Laboratory (↗
DOE OSTI2023

ML-Based Power System Stability Assessment Considering Network Topology Changes: WECC 20,000+ Bus System Case Study

Modern power grids are fast-changing and thus require real-time monitoring and online stability assessment. With the rapid development of machine learning (ML) techniques, using data-driven models to provide fast and accurate estimations of power system stability marginal information, such as frequency nadir for frequency stability and critical clearing time (CCT) for transient stability, have become possible. However, despite the numerous research on ML-based methods for frequency nadir and CCT prediction, there is limited work on the impact of different network topology changes. Furthermore, most previous studies only focused on small or synthetic systems, and there is a lack of research on actual large power system models. In this paper, the above issues are addressed by studying the actual U.S. Western Electricity Coordinating Council (WECC) system model with more than 20,000 buses. Massive simulations are conducted in PowerWorld Simulator to study the impact of various topology change scenarios on both frequency stability and transient stability. System operating information is extracted from the success dispatch cases of various network topologies to generate a comprehensive dataset for ML-based models. Two ML methods, random forest (RF) and multilayer perceptron (MLP) neural network, are trained and tested for both frequency nadir prediction and CCT prediction. Test results have proven the models are capable of online stability assessment for large power networks such as the WECC system with sufficient accuracy.

critical clearing time↗
DOE OSTI2016

Delayed Update Algorithms for Quantum Monte Carlo Simulation on GPU: Extended Abstract

QMCPACK is open source scientific software designed to perform Quantum Monte Carlo (QMC) simulation, a first-principles method for describing many-body systems. The evaluation of each Monte Carlo move requires finding the determinant of a dense matrix in the wave functions. This calculation forms a key computational kernel in QMCPACK. After each accepted event, the wave function matrix undergoes a rank-one update to represent a single particle move within the system. The matrix inverse is updated via the Sherman-Morrison formula; occasionally, the explicit inverse must be recomputed to maintain numerical stability.; We propose an alternate approach to this kernel that utilizes QR factorization to maintain stability without refactorization. In addition, algorithms based on a novel delayed update scheme are explored in this effort. This strategy enables probability evaluation for multiple successive Monte Carlo moves, with application of accepted moves to the wave function matrix delayed until an event is denied, or a predetermined limit on acceptances p is reached. Accepted events grouped in this manner are then applied to the matrix en bloc with enhanced arithmetic intensity and computational efficiency. Delayed update Sherman-Morrison probability evaluation algorithms with CPU and GPU-accelerated implementations are tested, profiled, and analyzed. A QR based delayed update algorithm remains in development. Results are evaluated against existing methods for numerical stability and efficiency; emphasis is placed on large systems, for which acceleration is critical.

Computer Science↗
DOE OSTI2018

Novel Rapid Screening of Basic Immobilized Amine Sorbent/Catalyst Water Stability by a UV/Vis/Cu 2+ Technique

Abstract Time‐consuming thermogravimetric analysis (TGA) decomposition study is a typical practice to assess the stability of fresh and water‐treated basic immobilized amine sorbents (BIAS)/catalysts. This work presents a faster and more precise spectroscopic UV/Vis/Cu 2+ sorbent screening technique that quantifies aqueous amines washed from the BIAS by using UV‐active amine/Cu 2+ complexes. Six BIAS‐based catalysts, containing different amine species and a crosslinker within silica, were treated with ultrapure water and then analyzed for their CO 2 capture performance and amine leach resistance/stability by using TGA (catalysts, approximately 4 h) and UV/Vis/Cu 2+ techniques (wash solution, few minutes). A comparative analysis revealed that directly quantifying washed amines with UV/Vis/Cu 2+ is 9–127 times more precise than indirect testing of the sorbents by TGA. Similar trends in the H 2 O stability profiles of the catalysts [organic content retained values (OCR)] were reported by both analysis methods, allowing UV/Vis/Cu 2+ to replace TGA for quantifying unstable leached amines. The UV/Vis/Cu 2+ OCR results could be used to predict the CO 2 ‐capture stability profile of the sorbents, confirming the reliability of this technique to rapidly screen catalyst stability and performance.

Wilfong, Walter Christopher↗
DOE OSTI2020

Dynamical Instabilities in Systems of Multiple Short-period Planets Are Likely Driven by Secular Chaos: A Case Study of Kepler-102

We investigated the dynamical stability of high-multiplicity Kepler and K2 planetary systems. Our numerical simulations find instabilities in ∼20% of the cases on a wide range of timescales (up to 5 × 10{sup 9} orbits) and over an unexpectedly wide range of initial dynamical spacings. To identify the triggers of long-term instability in multiplanet systems, we investigated in detail the five-planet Kepler-102 system. Despite having several near-resonant period ratios, we find that mean-motion resonances are unlikely to directly cause instability for plausible planet masses in this system. Instead, we find strong evidence that slow inward transfer of angular momentum deficit (AMD) via secular chaos excites the eccentricity of the innermost planet, Kepler-102 b, eventually leading to planet–planet collisions in ∼80% of Kepler-102 simulations. Kepler-102 b likely needs a mass ≳0.1 M {sub ⊕}, hence a bulk density exceeding about half Earth’s, in order to avoid dynamical instability. To investigate the role of secular chaos in our wider set of simulations, we characterize each planetary system’s AMD evolution with a “spectral fraction” calculated from the power spectrum of short integrations (∼5 × 10{sup 6} orbits). We find that small spectral fractions (≲0.01) are strongly associated with dynamical stability on long timescales (5 × 10{sup 9} orbits) and that the median time to instability decreases with increasing spectral fraction. Our results support the hypothesis that secular chaos is the driver of instabilities in many nonresonant multiplanet systems and also demonstrate that the spectral analysis method is an efficient numerical tool to diagnose long-term (in)stability of multiplanet systems from short simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Absorbing boundary conditions in material point method adopting perfectly matched layer theory

This study focuses on solving the numerical challenges of imposing absorbing boundary conditions for dynamic simulations in the material point method (MPM). To attenuate elastic waves leaving the computational domain, the current work integrates the Perfectly Matched Layer (PML) theory into the implicit MPM framework. The proposed approach introduces absorbing particles surrounding the computational domain that efficiently absorb outgoing waves and reduce reflections, allowing for accurate modeling of wave propagation and its further impact on geotechnical slope stability analysis. The study also includes several benchmark tests to validate the effectiveness of the proposed method, such as several types of impulse loading and symmetric and asymmetric base shaking. The conducted numerical tests also demonstrate the ability to handle large deformation problems, including the failure of elasto-plastic soils under gravity and dynamic excitations. The findings extend the capability of MPM in simulating continuous analysis of earthquake-induced landslides, from shaking to failure.

58 GEOSCIENCES↗
DOE OSTI2023

Kinetic Effects of Anion Clusters on the Interfacial Stability between Solid-State Electrolyte and Metal Anode

The success of all-solid-state batteries (ASSBs) depends on the solid-state electrolyte (SSE) exhibiting high interfacial stability and room-temperature ionic conductivity. However, the current SSEs, especially those with practical ionic conductivities (≥10 –3 S/cm) at room temperature, often develop unstable interfaces at the metal anode, in some cases with even greater severity than with liquid organic electrolytes. Despite persistent efforts, achieving interfacial stability and sufficient ionic conductivity simultaneously represents one of the greatest challenges in ASSBs. The current approaches focus on stabilizing the interface by incorporating secondary interlayers or introducing coatings by surface engineering. The method is often material-specific, and the added interlayers often deteriorate during cycling. In this work, using phase analysis and explicit interface modeling, we demonstrate a strategy to kinetically stabilize the interface between the SSE and metal anode by incorporating selected monoanion clusters in the SSE; they can effectively lower or even halt the reduction kinetics at the interface by promoting on-site formation of interphases that are highly electron insulating. The study provides insight into the kinetic effects to achieve SSEs with superior properties in bulk and at the interface.

25 ENERGY STORAGE↗
DOE OSTI2017

SeqTU: A web server for identification of bacterial transcription units

A transcription unit (TU) consists of K ≥ 1 consecutive genes on the same strand of a bacterial genome that are transcribed into a single mRNA molecule under certain conditions. Their identification is an essential step in elucidation of transcriptional regulatory networks. We have recently developed a machine-learning method to accurately identify TUs from RNA-seq data, based on two features of the assembled RNA reads: the continuity and stability of RNA-seq coverage across a genomic region. While good performance was achieved by the method on Escherichia coli and Clostridium thermocellum , substantial work is needed to make the program generally applicable to all bacteria, knowing that the program requires organism specific information. A web server, named SeqTU , was developed to automatically identify TUs with given RNA-seq data of any bacterium using a machine-learning approach. The server consists of a number of utility tools, in addition to TU identification, such as data preparation, data quality check and RNA-read mapping. SeqTU provides a user-friendly interface and automated prediction of TUs from given RNA-seq data. Furthermore, the predicted TUs are displayed intuitively using HTML format along with a graphic visualization of the prediction.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Highly-Active and Contaminant-Tolerant Cathodes for Durable Solid Oxide Fuel Cells (Final Report)

The objective of this project is to investigate the fundamental degradation methods occurring in solid oxide fuel cell (SOFC) cathodes when exposed to chromium and carbon dioxide contamination and to rationally design alkaline earth-based catalysts to increase stability and tolerance to contaminate poisoning. With a mechanistic and fundamental understanding of the degradation methods, advanced catalytic surface modifications can be applied to reduce degradation. The specific technical objectives are: (1) To identify/develop new catalysts (alkaline-earth based-) that are compatible chemically with the state-of-the-art cathode materials at high temperatures required for fabrication and with contaminates commonly encountered under operating conditions; (2) To improve the infiltration process for optimal control of the thickness, composition, and uniformity of the catalyst coatings; (3) To evaluate the electro-catalytic activity toward ORR of the chemically-stable materials when exposed to different types of contaminants using electrical conductivity relaxation measurements on bar samples and performance evaluation of catalyst-infiltrated cathodes; (4) To unravel the contamination-tolerant mechanisms of the new catalyst coatings under realistic environmental conditions (with different types of contaminants) using powerful in situ and in operando characterization techniques performed on model cells with thin-film/pattern electrodes, as guided by modeling and simulation; (5) To establish scientific basis for rational design of new catalysts of high tolerance to contaminants; (6) To validate the long term stability of modified LSCF cathodes in commercially available cells/stacks under ROC. Alkaline earth-based catalysts have been systematically explored and tested under various contamination conditions. BaCoO 3-δ (BCO) was shown to produce the best catalytic activity enhancement as well as stability in a variety of contaminating conditions, including CO 2 and chromium. The microstructural evolution was investigated with SEM, EDS, and Raman spectroscopy, showing the BCO catalyst prevents the formation of insulating SrCrO 4 by forming electrically conductive BaCrO 4 . Electrochemical relaxation measurements determined the BCO catalyst coatings increased the surface diffusion coefficient but did not significantly affect the diffusion coefficient and determined an optimum surface modification layer of 100 nm. A novel Ba 0.9 Co 0.7 Fe 0.2 Nb 0.1 O x (BCFN) catalyst was also shown to have excellent stability in chromium containing atmospheres. A novel surface sol-gel (SSG) surface modification, which offers superior thickness and compositional control, was applied to SOFCs to produce BaO catalyst coatings. SSG BaO coatings were shown to produce conformal coatings on the electrode surface, greatly increasing stability in chromium containing atmospheres. An atomic level mechanistic approach was applied to investigate the stability of PrBa 0.8 Ca 0.2 Co2O 5+δ (PBCC) with respect to a variety of common contaminants, demonstrating thermodynamically its superior stability in CO2 containing atmospheres. Finally, the best catalyst coatings demonstrated in this project, BCO and PBCC, were applied to full cells which demonstrated superior stability for over 300 hours in CO 2 and Cr atmospheres.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Highly-Active and Contaminant-Tolerant Cathodes for Durable Solid Oxide Fuel Cells

The objective of this project is to investigate the fundamental degradation methods occurring in solid oxide fuel cell (SOFC) cathodes when exposed to chromium and carbon dioxide contamination and to rationally design alkaline earth-based catalysts to increase stability and tolerance to contaminate poisoning. With a mechanistic and fundamental understanding of the degradation methods, advanced catalytic surface modifications can be applied to reduce degradation. The specific technical objectives are: (1) To identify/develop new catalysts (alkaline-earth based-) that are compatible chemically with the state-of-the-art cathode materials at high temperatures required for fabrication and with contaminates commonly encountered under operating conditions; (2) To improve the infiltration process for optimal control of the thickness, composition, and uniformity of the catalyst coatings; (3) To evaluate the electro-catalytic activity toward ORR of the chemically-stable materials when exposed to different types of contaminants using electrical conductivity relaxation measurements on bar samples and performance evaluation of catalyst-infiltrated cathodes; (4) To unravel the contamination-tolerant mechanisms of the new catalyst coatings under realistic environmental conditions (with different types of contaminants) using powerful in situ and in operando characterization techniques performed on model cells with thin-film/pattern electrodes, as guided by modeling and simulation; (5) To establish scientific basis for rational design of new catalysts of high tolerance to contaminants; (6) To validate the long term stability of modified LSCF cathodes in commercially available cells/stacks under ROC. Alkaline earth-based catalysts have been systematically explored and tested under various contamination conditions. BaCoO 3-δ (BCO) was shown to produce the best catalytic activity enhancement as well as stability in a variety of contaminating conditions, including CO 2 and chromium. The microstructural evolution was investigated with SEM, EDS, and Raman spectroscopy, showing the BCO catalyst prevents the formation of insulating SrCrO 4 by forming electrically conductive BaCrO 4 . Electrochemical relaxation measurements determined the BCO catalyst coatings increased the surface diffusion coefficient but did not significantly affect the diffusion coefficient and determined an optimum surface modification layer of 100 nm. A novel Ba 0.9 Co 0.7 Fe 0.2 Nb 0.1 O x (BCFN) catalyst was also shown to have excellent stability in chromium containing atmospheres. A novel surface sol-gel (SSG) surface modification, which offers superior thickness and compositional control, was applied to SOFCs to produce BaO catalyst coatings. SSG BaO coatings were shown to produce conformal coatings on the electrode surface, greatly4 increasing stability in chromium containing atmospheres. An atomic level mechanistic approach was applied to investigate the stability of PrBa 0.8 Ca 0.2 Co 2 O 5+δ (PBCC) with respect to a variety of common contaminants, demonstrating thermodynamically its superior stability in CO 2 containing atmospheres. Finally, the best catalyst coatings demonstrated in this project, BCO and PBCC, were applied to full cells which demonstrated superior stability for over 300 hours in CO 2 and Cr atmospheres.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Highly-Active and Contaminant-Tolerant Cathodes for Durable Solid Oxide Fuel Cells

The objective of this project is to investigate the fundamental degradation methods occurring in solid oxide fuel cell (SOFC) cathodes when exposed to chromium and carbon dioxide contamination and to rationally design alkaline earth-based catalysts to increase stability and tolerance to contaminate poisoning. With a mechanistic and fundamental understanding of the degradation methods, advanced catalytic surface modifications can be applied to reduce degradation. The specific technical objectives are: (1) To identify/develop new catalysts (alkaline-earth based-) that are compatible chemically with the state-of-the-art cathode materials at high temperatures required for fabrication and with contaminates commonly encountered under operating conditions; (2) To improve the infiltration process for optimal control of the thickness, composition, and uniformity of the catalyst coatings; (3) To evaluate the electro-catalytic activity toward ORR of the chemically-stable materials when exposed to different types of contaminants using electrical conductivity relaxation measurements on bar samples and performance evaluation of catalyst-infiltrated cathodes; (4) To unravel the contamination-tolerant mechanisms of the new catalyst coatings under realistic environmental conditions (with different types of contaminants) using powerful in situ and in operando characterization techniques performed on model cells with thin-film/pattern electrodes, as guided by modeling and simulation; (5) To establish scientific basis for rational design of new catalysts of high tolerance to contaminants; (6) To validate the long term stability of modified LSCF cathodes in commercially available cells/stacks under ROC. Alkaline earth-based catalysts have been systematically explored and tested under various contamination conditions. BaCoO 3-δ (BCO) was shown to produce the best catalytic activity enhancement as well as stability in a variety of contaminating conditions, including CO 2 and chromium. The microstructural evolution was investigated with SEM, EDS, and Raman spectroscopy, showing the BCO catalyst prevents the formation of insulating SrCrO 4 by forming electrically conductive BaCrO 4 . Electrochemical relaxation measurements determined the BCO catalyst coatings increased the surface diffusion coefficient but did not significantly affect the diffusion coefficient and determined an optimum surface modification layer of 100 nm. A novel Ba 0.9 Co 0.7 Fe 0.2 Nb 0.1 O x (BCFN) catalyst was also shown to have excellent stability in chromium containing atmospheres. A novel surface sol-gel (SSG) surface modification, which offers superior thickness and compositional control, was applied to SOFCs to produce BaO catalyst coatings. SSG BaO coatings were shown to produce conformal coatings on the electrode surface, greatly 4 increasing stability in chromium containing atmospheres. An atomic level mechanistic approach was applied to investigate the stability of PrBa 0.8 Ca 0.2 Co 2 O 5+δ (PBCC) with respect to a variety of common contaminants, demonstrating thermodynamically its superior stability in CO 2 containing atmospheres. Finally, the best catalyst coatings demonstrated in this project, BCO and PBCC, were applied to full cells which demonstrated superior stability for over 300 hours in CO 2 and Cr atmospheres

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2024

A robust spectral element implementation of the $k - τ$ RANS model in Nek5000/NekRS

The $k - ω$ Reynolds Averaged Navier Stokes (RANS) model is one of the industry standard approaches for modeling of turbulent flows. It performs better than the $k - ϵ$ model for low Reynolds number flows and is also more suitable for boundary layers with adverse pressure gradients. Major drawback of the model, however, is that the asymptotic value of $ω$ at the walls is singular, necessitating the use of a contrived “sufficiently” large value for $ω$ as the boundary condition for its transport equation. Here, this invariably leads to the solution being sensitive to near wall grid spacing. While an acceptable solution for low order (finite volume) methods, the excessive near wall gradients lead to persistent numerical stability issues in high order codes. To alleviate the problem, specifically in the context of the high order spectral element code Nek5000, a regularized $k - ω$ approach was formulated in our prior work (Tomboulides et al., 2018). The formulation, however, relies on the use of wall distance and its gradients for modeling the closure terms and can pose problems for simulations in complex geometries. This work presents a novel implementation of the $k - τ$ RANS model in Nek5000, where $τ = 1/ω$, eliminating the need for regularization, owing to the asymptotically bounded behavior of the source terms in the $τ$ transport equation, and also eliminating dependence on wall distance. Robustness and stability of the $k - τ$ model is ensured through implicit treatment of the source terms and their careful numerical implementation and demonstrated through several cases aimed at verification and validation. Studies include both canonical and engineering relevant problems, viz., turbulent channel flow, pipe flow, backward facing step, flow over NACA 0012 airfoil and flow in a T-junction. Results from the $k - τ$ model are shown to be consistent with regularized $k - ω$ model and also with the $k - ω$ SST model in OpenFOAM (for select studies). Comparison with experimental data is also shown, where available, to bolster validation efforts for the $k - τ$ model implementation through prediction of key turbulent quantities of interest.

Nek5000↗
DOE OSTI2020

Learning-Based Load Control to Support Resilient Networked Microgrid Operations

Microgrids have proven to be an effective option for increasing the resiliency of critical end-use loads during extreme events. Building on past operational experiences, some microgrid operators are examining the potential to network microgrids to further improve resiliency. However, the frequency deviations experienced on isolated microgrids during transient events, such as switching operations, step increases in load, and loss of generation, are significantly larger than those typically seen on bulk transmission systems. The larger frequency deviations can cause a loss of inverter-connected assets, resulting in a loss of power to critical end-use loads. This paper presents a method of mitigating the impact of transient events by engaging end-use loads using Grid-Friendly Appliance TM (GFA) controllers. An online, i.e., real-time, device-level algorithm is presented, which adjusts individual GFA controller frequency set-points based on the operational characteristics of each end-use load, and on the changing grid dynamic characteristics. The presented method improves the dynamic stability of the networked microgrid operations while minimizing the interruptions to end-use loads. The presented work is validated with dynamic simulations using a modified version of the IEEE 123-node test system with three microgrids, using the GridLAB-D TM simulation environment.

Radhakrishnan, Nikitha↗
DOE OSTI2024

Scalable bottom-up synthesis of Co-Ni–doped graphene

Introducing heteroatoms into graphene is a powerful strategy to modulate its catalytic, electronic, and magnetic properties. At variance with the cases of nitrogen (N)– and boron (B)–doped graphene, a scalable method for incorporating transition metal atoms in the carbon (C) mesh is currently lacking, limiting the applicative interest of model system studies. This work presents a during-growth synthesis enabling the incorporation of cobalt (Co) alongside nickel (Ni) atoms in graphene on a Ni(111) substrate. Single atoms are covalently stabilized within graphene double vacancies, with a Co load ranging from 0.07 to 0.22% relative to C atoms, controllable by synthesis parameters. Structural characterization involves variable-temperature scanning tunneling microscopy and ab initio calculations. The Co- and Ni-codoped layer is transferred onto a transmission electron microscopy grid, confirming stability through scanning transmission electron microscopy and electron energy loss spectroscopy. This method holds promise for applications in spintronics, gas sensing, electrochemistry and catalysis, and potential extension to graphene incorporation of similar metals.

Science & Technology - Other Topics↗
DOE OSTI2016

Crystal structures and thermodynamics/kinetics of Zn(II) coordination polymers with helical chains

Solvothermal reactions of Zn(II) acetates and four V-shaped carboxylates ligands in the presence of 1,4-Bis(2-methyl-imidazol-1-yl)butane afforded four interesting Zn(II) coordination polymers with helical chains, namely, {[Zn(bib)(atibdc)]·2H_2O}{sub n} (1), {[Zn(bib)(atbip)]·H_2O}{sub n} (2), {[Zn(bib)(2,2′-tda)]}{sub n} (3) and {[Zn(bib)(5-tbipa)]·EtOH}{sub n} (4), (H{sub 2}atibdc=5-amino-2,4,6-triiodoisophthalic acid, H{sub 2}atbip=5-amino-2,4,6-tribromoisophthalic acid, 2,2′-H{sub 2}tad=2,2′-thiodiacetic acid, 5-H{sub 2}tbipa=5-tert-butyl-isophthalic acid). 1 reveals a 3D chiral framework with three kinds of helical chains along a, b and c axis. 2 shows a 2D step-type chiral framework with right-handed helical chains. 3 displays a wavelike 2D layer network possessing alternate left- and right-handed helical chains. 4 presents a four-connected 3D framework with zigzag and meso-helical chains. The different spacers and substituent group of carboxylic acid ligands may lead to the diverse network structures of 1–4. The fluorescent properties of complexes 1−4 were studied. In addition, the thermal decompositions properties of 1–4 were investigated by simultaneous TG/DTG–DSC technique. The apparent activation energy E and the pre-exponential factor (A) of skeleton collapse for the complexes 1–4 are calculated by the integral Kissinger's method and Ozawa–Doyle's method. The activation energy E (E{sub 1}=209.658 kJ·mol{sup −1}, E{sub 2}=250.037 kJ mol{sup −1}, E{sub 3}=225.300 kJ mol{sup −1}, E{sub 4}=186.529 kJ·mol{sup −1}) demonstrates that the reaction rate of the melting decomposition is slow. The thermodynamic parameters (ΔH{sup ‡}, ΔG{sup ‡} and ΔS{sup ‡}) at the peak temperatures of the DTG curves were also calculated. ΔG{sup ‡}>0 indicates that the skeleton collapse is not spontaneous. ΔH{sub d}>0 suggests that the skeleton collapse is endothermic, corresponding to the intense endothermic peak of the DSC curve. The structural stability could be illustrated from the point of thermodynamics and kinetics. - Graphical abstract: Four new zinc coordination architectures constructed from the primary ligand bib, transition metal ions Zn(II) and four V-shaped carboxylate coligands. The different structural evolutions of complexes 1–4 have systematically illustrated that the carboxylate coligands play a critical role in the assemblies of the CPs. Their thermal decompositions properties of 1–4 were investigated by simultaneous TG/DTG–DSC technique. The apparent activation energy E and the pre-exponential factor (A) of skeleton collapse for the complexes 1−4 are calculated by the integral Kissinger’s method and Ozawa–Doyle’s method. The structural stability could be illustrated from the point of thermodynamics and kinetics. Display Omitted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Evaluating Contributions of Pitch-Carbon Coating to Improved Stability of Si Anodes Through Voltage-Resolved Multi-Phase Characterization

Silicon nanoparticles have emerged as a promising alternative to graphite to improve the energy density of next-generation lithium-ion battery anodes. Nano-sized Si domains facilitate rapid ion transport and minimize particle-scale mechanical degradation, but also exhibit increased (electro)chemical reactivity with Li-ion electrolyte components due to their high surface area. We have previously demonstrated that surface modification of Si nanoparticles with pitch-carbon is an effective strategy to reduce these parasitic reactions. In the present work, we holistically evaluate the mechanistic contribution of pitch-carbon coating to the observed stability improvement over uncoated Si. We utilize coupled in situ and ex situ methods to probe changes to solid-surface, volatile headspace, and gas-phase chemistry occurring during initial cycling. Measurements taken at targeted potentials associated with electrolyte species reduction enables the decoupling of specific reaction pathways tied to interfacial stability. Further, we demonstrate the non-trivial role of gas reconsumption in dictating the nature of the passivating surface layer evolved on both uncoated and pitch-coated Si. This multi-phase analysis offers insights into the mechanism of effective surface passivation, which may be applied to inform future Si material development.

ENERGY STORAGE↗
DOE OSTI2022

Stability analysis of Monte Carlo burnup calculation based on PWR fuel rods

The existing Monte Carlo burnup algorithms may give some unstable results when using multiple burnable cells during burnup calculations. A very small time step is required to maintain the stability of the system, which pose some limits for the realistic applications. In this paper, we firstly repeat the instability issue by using a Monte Carlo code based on a typical PWR fuel rod model. Then, a theoretical stability analysis was carried out by using the perturbation theory in order to get a better understanding about the property of system stability. We determine a perturbation matrix which relates some main influence factors, such as the time step and the height of fuel rod, it can help people estimate the stability of burnup calculation system and the results are quantitatively consistent with the Monte Carlo code. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Virtual Cable Impedance based Load Sharing in a Microgrid for Parallel Connected Grid Forming Converters

This paper presents a novel approach to power sharing between direct connected grid-forming converters, utilizing virtual cable impedance and droop-based outer loop control. To enhance stability, resistive droop is implemented, while virtual cable impedance with non-zero resistive and inductive components ensures improved power sharing. The inner loop controller employs a Lyapunov energy function to achieve superior dynamic performance. The proposed control architecture is validated through comprehensive modeling and real-time processor-in-the-loop simulations, demonstrating its robustness and efficiency under various operating conditions. The results highlight the potential of this control strategy to improve the reliability and efficiency of renewable energy systems. Additionally, a comparative analysis with traditional methods underscores the advantages of the proposed approach in terms of stability and performance. The proposed control architecture offers a scalable and flexible solution for grid-forming converters, enabling seamless integration of renewable energy sources. Its robustness and adaptability make it an attractive solution for real-world applications. Furthermore, the approach can be extended to other power electronic systems, enhancing overall system performance and efficiency. By providing a reliable and efficient control strategy, this paper contributes to the advancement of renewable energy systems and their adoption in the energy sector. The proposed control strategy has far-reaching implications for the widespread adoption of renewable energy sources, enabling a more sustainable and efficient energy future. The overall system is modeled in MATLAB/Simulink and PLECS software domain.

grid forming converters (GFM)↗