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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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At least 361 records · Page 20

Band-edge Engineering to Eliminate Radiation-Induced Defect States in Perovskite Scintillators

Under radiative environments such as extended hard X- or γ-rays, degradation of scintillation performance is often due to irradiation-induced defects. To overcome the effect of deleterious defects, novel design mitigation strategies are needed to identify and design more resilient materials. The potential for band-edge engineering to eliminate the effect of radiation-induced defect states in rare-earth-doped perovskite scintillators is explored, taking Ce 3+ -doped LuAlO 3 as a model material system, using density functional theory (DFT)-based DFT + U and hybrid Heyd–Scuseria–Ernzerhof (HSE) calculations. Furthermore, from spin-polarized hybrid HSE calculations, the Ce 3+ activator ground-state 4f position is determined to be 2.81 eV above the valence band maximum in LuAlO 3 . Except for the oxygen vacancies which have a deep level inside the band gap, all other radiation-induced defects in LuAlO 3 have shallow defect states or are outside the band gap, that is, relatively far away from either the 5d 1 or the 4f Ce 3+ levels. Finally, we examine the role of Ga doping at the Al site and found that LuGaO 3 has a band gap that is more than 2 eV smaller than that of LuAlO 3 . Specifically, the lowered conduction band edge envelopes the defect gap states, eliminating their potential impact on scintillation performance and providing direct theoretical evidence for how band-edge engineering could be applied to rare-earth-doped perovskite scintillators.

36 MATERIALS SCIENCE↗

Long-term performance of engineered barriers for high-level waste repositories - 15358

The evolution of the engineered barrier system (EBS) of geological repositories for high-level radioactive waste (HLW) and spent fuel (SF) has been the subject of many national and international research programs during recent years. The emphasis of the research activities was on the elaboration of a detailed understanding of the complex coupled thermo-hydro-mechanical and -chemical (THM-C) processes, which are expected to evolve in the early post-closure period in the near field. From the perspective of radiological long-term safety, an in-depth understanding of these coupled processes is of great significance, because the evolution of the EBS during the early post-closure phase may have a non-negligible impact on the safety functions at later stages of the repository's lifetime. Process interactions during the re-saturation phase (heat pulse, gas generation, non-uniform water uptake from the host rock) could impair the homogeneity of the safety-relevant properties in the EBS (e.g. swelling pressure, hydraulic conductivity, diffusivity). The 7. Framework EURATOM PEBS project (long-term Performance of Engineered Barrier Systems) was initiated in 2010 and completed in March 2014. The project aimed at evaluating the sealing and barrier performance of clay-based EBS over time. The project approach included experiments, model development and consideration of the potential impact on long-term safety functions. The specific project aims were to: -deepen the understanding of the THM and THM-C evolution of the EBS system with time, - provide an enhanced quantitative basis for relating the evolutionary behavior to the safety functions, - clarify further the significance of residual uncertainties for long-term performance assessment. It can be concluded that uncertainties in process understanding occurring in the re-saturation period have been better constrained through PEBS studies, thus the uncertainties in the long-term performance of bentonite barriers have been reduced in some areas. Improvements are in the areas of evolution of materials properties and model development and testing at various scales. On-going in-situ experiments in underground research laboratories may play an important role in further confirming bentonite performance over periods of 10 - 20 years. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

A machine learning-based fast frequency response control for a VSC-HVDC system

An HVDC system can realize a very fast frequency response to the disturbed system under a contingency because its active power control is decoupled from the frequency deviation. However, most of existing HVDC frequency control strategies are coupled with system primary frequency control and secondary frequency control. Since the traditional system frequency control is dominated by the thermal generators, the advantage of the fast response of the HVDC system is not made fully used. The development of a frequency response estimation based on a machine learning algorithm provides another approach to improve the frequency response capability of the HVDC system. Different from other frequency deviation tracking strategies, a machine learning based HVDC frequency response control can directly increase the power flow of a HVDC system by estimation of the system generator or load lost. In this paper, a fast frequency response control using a HVDC system for a large power system disturbance based on the multivariate random forest regression (MRFR) algorithm is proposed. The simulation is carried out with an integrated power system model based on the North American interconnections. The simulation results indicate that the proposed MRFR based frequency response control can significantly improve the frequency low point during an event, while stabilizing the frequency in advance.

42 ENGINEERING↗

MOOSE Enhancements Towards Delivery of an Integrated Framework

Started in 2008, the Mulitphysics Object Oriented Simulation Environment (MOOSE) project delivers a comprehensive framework for development of parallel, multiphysics simulation tools. MOOSE provides an object-oriented interface that allows scientists and engineers to quickly and efficiently describe all aspects of a physical system relevant to numerical modeling. The MOOSE software development strategy has been quite successful: over thirty different MOOSE-based applications are under development both internally and outside the DOE complex, and over forty different external institutions have licensed MOOSE. Several NEAMS products have been built using MOOSE, including BISON (Williamson et. al., 2012), MARMOT (Tonks et. al., 2012), RELAP-7 (Zou et. al., 2013) and RAVEN (Rabiti, 2013).

99 GENERAL AND MISCELLANEOUS↗

Significance of Dynamic and Transient Analysis in the Design and Operation of Hybrid Energy Systems

Energy systems were historically designed and operated with a specific energy conversion objective, while managing loads and resources. In the recent years, the increased utilization of non-dispatchable renewable sources such as wind and solar has played a role in power quality and the reliability of power systems. In order to mitigate the risk associated with the non-dispatchable resources an integrated approach, such as Hybrid Energy Systems (HES), has to be taken, integrating the loads and resource management between the traditional thermal power plants and the non-dispatchable resources. As our electric energy becomes more diverse in its generation resources, the HES with its operational control system, its real-time view and its dynamic decisions making will become an essential part of the integrated energy systems and improve the overall grid reliability. The operational constraints of the energy sources on both the thermal power plants and the non-dispatchable resources in HES, plays a vital role in the planning and design stage. It is an established fact that the choice of energy source depends on the available natural resources and possible infrastructure. A critical component of decision-making depends on the complementary nature and controllability of the energy sources to supply the load demands with high reliability. Controllability of complex HES to achieve desired performance and flexibility is implemented via coordinated control systems while simultaneously generating electricity and other useful products such as useful heat or hydrogen. These systems are based on instrumentation, signal processing, control theory, and engineering system design. The entire HES along with the control systems are characterized by widely varying time constants. Hence, for a well-coordinated control and operation, we propose physics based modeling of the subsystems to assist in a dynamic and transient analysis. Dynamic and transient analysis in real and non-real time domain of the potential sources is capable of providing satisfactory results at the feasibility analysis stage. A simplified HES consisting of complementary energy sources is used to demonstrate the proposed approach. Suitable real time simulations to perform dynamic and transient analysis will be performed to verify results from the non-real time analysis. The role of such analyses, especially the real time dynamic and transient analysis for manual controls is elaborated. It is also discussed that faster than real time simulation will pave the future for controller rooms and hence manual control procedures. Multiple tools such as Real Time Simulator, Matlab®, Simulink®, PSCAD®, MOOSE, etc. are expected to be used for the HES analysis.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Neural-based time series forecasting of loss of coolant accidents in nuclear power plants

During the last few years, deep learning in neural networks has demonstrated impressive successes in the areas of computer vision, speech and image recognition, text generation, and many others. However, sensitive engineering areas such as nuclear engineering benefited less from these efficient techniques. In this work, deep learning expert systems are utilized to model and predict time series progression of a design-basis nuclear accident, featuring a loss of coolant accident. Two major findings are accomplished in this work. First, the ability to train expert systems with high accuracy, which could help nuclear power plant operators to figure out plant responses during the accident. Second, building fast, efficient, and accurate deep models to simulate nuclear phenomena, which could be valuable to nuclear computational science. In this work, large amount of time series data is obtained from simulation tools by simulating different conditions of the base-case/nominal accident scenario. Four critical outputs/responses are monitored during the accident (e.g. temperature, pressure, break flow rate, water level). Two approaches are adopted in this work. The first approach is to use feedforward deep neural networks (DNN) to fit all time steps and outputs in a single model. The second approach is to use long short-term memory (LSTM) to fit all time steps together for each reactor response separately. Both DNN and LSTM demonstrate very good performance in predicting the test and base-case scenarios, with accuracy as low as 92% and as high as 99%, where these test scenarios are unknown to the expert systems and are not included in the model training. In addition, both approaches demonstrate a significant reduction in computational costs, as the deep expert system is able to accurately predict the accident 100,000 times faster than the original simulation tool. Given sufficient data, the methodology adopted in this study demonstrates that DNN/LSTM expert systems can be used as a decision support system to model advanced time series phenomena within nuclear power plants with high accuracy and negligible computational costs.

42 ENGINEERING↗

Series of semi-Markov processes to model infrastructure resilience under multihazards

Civil infrastructure systems are subjected to multiple hazards, including natural and anthropogenic, that disrupt their function or the level of service offered. Estimating the function recovery of these systems (or how soon normalcy of operations will be restored) when subjected to repeated hazard events by considering the inter-event dependencies is an important problem in multihazard infrastructure resilience. However, this problem has been less addressed in the field. This paper proposes a series of semi-Markov processes model to capture the inter-event dependencies in infrastructure recovery when subjected to successive hazard events. Recovery after each new hazard event is represented by a unique semi-Markov process that models the reduced recovery rates and the increased recovery times caused by the system’s incomplete recovery from the preceding event. Two novel formulations of the inter-event dependency modeling, namely Maximal Effects Dependency (considers the worst impact of two successive hazard events) and Cumulative Effects Dependency (considers the aggregated impacts of two successive hazard events), are proposed and discussed. The model is demonstrated by considering the following applications: Three-state system subjected to deterministic and random occurrences of identical hazard events; and Multihazard resilience of a building in Charleston, SC, considering earthquake and hurricane hazards. Results indicate that considering inter-event dependencies in recovery modeling can lead to lesser-predicted resilience, thereby affecting resilience-based decision-making.

42 ENGINEERING↗

Application of machine learning to evaluating and remediating models for energy and environmental engineering

Machine learning (ML) algorithms have been increasingly successful in their applications to solve energy and environmental engineering problems. ML algorithms have the advantage of being able to solve highly nonlinear issues effectively. Furthermore, considering the limited sample size of data collected in energy and environmental engineering, obtaining a ML model with reasonable accuracy is simple. Unfortunately, the vast majority of the current applications of ML algorithms lack effective screening of dominant factors and comprehensive model validation, which weakens the predictive ability of the models. The present study takes the minimum miscible pressure (MMP) of CO 2 - oil systems as an example. It establishes a systematic and robust predictive model to address this issue. Based on 147 sets of slim tube tests, the predictive models of the MMPs are investigated by application of eight ML algorithms. The paper concludes that most of the published ML models in the field of energy and environmental engineering prediction are not reliable. Furthermore, it addresses the main reasons for the poor performance of some predictive models built by ML and provides guidelines on how to make such models robust. Further, to the best of our knowledge, this is the first study to point out the defects of current ML modeling methods and propose countermeasures for their application in energy and environmental engineering problems.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Analysis of Lobe Power Calculator and Indication System with Physics and Cycle Based Models

The Advanced Test Reactor (ATR) at INL measures reactor power through two methods, thermal and Nitrogen-16 (N-16) activity. Water power calculator (WPC) is a thermal power system that measures flow and temperature to determine the thermal quadrant powers. The N-16 system utilizes a beta chamber detector that outputs reactivity levels to calculate lobe power through an algorithm called lobe power calculation and indication system (LPCIS). The LPCIS utilizes the N-16 system and the WPC system to determine reactor core power levels. The WPC provides accurate calculations of quadrant and total reactor thermal power. With the use of WPC measurements, thermal-to-N-16 (T2N) power ratios are produced to determine if the two indication systems agree on core power. Relative magnitude equations are used to utilize N-16 coefficients and multipliers to improve the indications of the LPCIS. This is crucial for maintaining safety limits. Currently, the LPCIS system uses linear equations and matrices to calculate lobe power through multipliers and coefficients. Advancements in technology and system upgrades have assisted system engineers at INL with the objective to reach a more dynamic system. In return the system demonstrates an increase in the accuracy of power reading while maintaining safety margins. The new proposed coefficient and multiple method implements a cycle specific, and a physics-based model intended for changing coefficients during operation. This calibration experiment focuses on power splitting, outer shim and neck shim, as well as fuel burning into the RDAS weighting factors. Results show that the Physics learning method yields a smaller error margin inside of the desired power range for the data set 166-A. This proved true for both constrained and unconstrained testing. This is most likely due to the physics data fitting approach that resulted in favorable coefficients and multipliers for 166-A. Continuing to improve the physics-based model will help improve the power accuracy of the LPCIS system.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Theoretical Prediction of Thermal Expansion Anisotropy for Y 2 Si 2 O 7 Environmental Barrier Coatings Using a Deep Neural Network Potential and Comparison to Experiment

Environmental barrier coatings (EBCs) are an enabling technology for silicon carbide (SiC)-based ceramic matrix composites (CMCs) in extreme environments such as gas turbine engines. However, the development of new coating systems is hindered by the large design space and difficulty in predicting the properties for these materials. Density Functional Theory (DFT) has successfully been used to model and predict some thermodynamic and thermo-mechanical properties of high-temperature ceramics for EBCs, although these calculations are challenging due to their high computational costs. In this work, we use machine learning to train a deep neural network potential (DNP) for Y 2 Si 2 O 7 , which is then applied to calculate the thermodynamic and thermo-mechanical properties at near-DFT accuracy much faster and using less computational resources than DFT. We use this DNP to predict the phonon-based thermodynamic properties of Y 2 Si 2 O 7 with good agreement to DFT and experiments. We also utilize the DNP to calculate the anisotropic, lattice direction-dependent coefficients of thermal expansion (CTEs) for Y 2 Si 2 O 7 . Molecular dynamics trajectories using the DNP correctly demonstrate the accurate prediction of the anisotropy of the CTE in good agreement with the diffraction experiments. In the future, this DNP could be applied to accelerate additional property calculations for Y 2 Si 2 O 7 compared to DFT or experiments.

36 MATERIALS SCIENCE↗

DS-TIDE: Harnessing Dynamical Systems for Efficient Time-Independent Differential Equation Solving

Time-Independent Differential Equations (TIDEs) are central to modeling equilibrium behavior across a wide range of scientific and engineering domains, from electrostatics to porous media flow. Conventional numerical solvers offer reliable solutions but incur significant computational costs due to fine-grained discretization and iterative procedures. Machine learning-based approaches address this by replacing iterative solving processes with one-time inference; however, their sophisticated models require extensive training resources that often exceed those of traditional solvers. Consequently, designing a TIDE solver that achieves high accuracy, broad applicability, and exceptional computational efficiency remains a fundamental challenge. In this paper, we propose DS-TIDE, a novel hardware solver that is inspired by, and subsequently leverages, the intrinsic connection between Dynamical Systems (DS) and Differential Equations (DEs) to efficiently and accurately solve TIDEs. DS-TIDE employs a CMOS-compatible DS-based processor, whose physical states evolve under carefully designed DE-driven dynamics and naturally converge to equilibrium -- the solution of the target TIDE -- within ~1µs on a ~1-watt DS-TIDE processor. To enhance expressivity, DS-TIDE incorporates Heterogeneous Dynamics with Temporal Layering (HDTL), which solves TIDEs through a three-stage DS evolution -- conditioning, solving, and decoding -- each governed by specialized dynamics. The entire evolution process is analogous to an infinitely deep neural network temporally unrolled, offering the system the capability of representing complex equations. Furthermore, DS-TIDE is equipped with an on-device DS-DE Auto-Alignment mechanism that dynamically adapts intrinsic hardware dynamics within milliseconds, effectively aligning the system’s dynamics to diverse target DEs. Experimental results across TIDEs from a wide range of scientific and engineering domains demonstrate that DS-TIDE achieves ~10^3× speedup, ~10^5× energy savings, and competitive or superior accuracy compared to state-of-the-art numerical and ML-based solvers.

Liu, Chuan↗

Optimization of thermal barrier coating performance and durability over a drive cycle

A methodology to thermo-mechanically optimize a piston thermal barrier coating over a full drive cycle was established. The optimization objective was to minimize the heat transfer to the engine wall while maintaining structural integrity of the coating. Over 800 candidate materials were investigated and the optimization required more than one million non-road transient drive cycle calculations; real materials were investigated to ensure a realizable result and the existence of thermal and mechanical properties. High computational efficiency was achieved using a recently developed analytical heat transfer technique for multilayer engine walls. An uncoupled approach was utilized for the optimization, wherein the gas temperature and heat transfer coefficient profiles from a fully coupled and calibrated baseline model over the 20-min drive cycle were employed. The coating/piston interface temperature was constrained to be below the maximum piston service temperature limit. The durability was assessed using a recently developed analytical coating delamination framework for engine in-cylinder coatings based on the energy release rate when a crack forms. Results are presented for a mechanically unconstrained optimization and for cases constrained to three fixed levels of drive-cycle maximum energy release rate, and also constrained by the individual material’s toughness. The best-performing coating materials identified were verified using the fully coupled system-level model, which compared well to the uncoupled predictions. A study on the effect of adding a sealing layer to some high-performing, but porous, coatings showed a reduction in fuel consumption benefit and an increased exhaust temperature over the cycle, but the system still outperformed the uncoated case. The results of the study elucidate the importance of including engine performance and mechanical failure considerations in thermal barrier coating design.

Engineering↗

Invited Review Article: Advanced light microscopy for biological space research

As commercial space flights have become feasible and long-term extraterrestrial missions are planned, it is imperative that the impact of space travel and the space environment on human physiology be thoroughly characterized. Scrutinizing the effects of potentially detrimental factors such as ionizing radiation and microgravity at the cellular and tissue level demands adequate visualization technology. Advanced light microscopy (ALM) is the leading tool for non-destructive structural and functional investigation of static as well as dynamic biological systems. In recent years, technological developments and advances in photochemistry and genetic engineering have boosted all aspects of resolution, readout and throughput, rendering ALM ideally suited for biological space research. While various microscopy-based studies have addressed cellular response to space-related environmental stressors, biological endpoints have typically been determined only after the mission, leaving an experimental gap that is prone to bias results. An on-board, real-time microscopical monitoring device can bridge this gap. Breadboards and even fully operational microscope setups have been conceived, but they need to be rendered more compact and versatile. Most importantly, they must allow addressing the impact of gravity, or the lack thereof, on physiologically relevant biological systems in space and in ground-based simulations. In order to delineate the essential functionalities for such a system, we have reviewed the pending questions in space science, the relevant biological model systems, and the state-of-the art in ALM. Based on a rigorous trade-off, in which we recognize the relevance of multi-cellular systems and the cellular microenvironment, we propose a compact, but flexible concept for space-related cell biological research that is based on light sheet microscopy.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Development of Integrated Thermal Fluids Modeling Capability for MSRs

The DOE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program supports a full range of computational thermal fluids analysis capabilities and code developments for a broad class of light-water and advanced reactor concepts. The research and development approach under thermal fluids technical area synergistically combines three length and time scales in a hierarchal multi-scale approach. To demonstrate the feasibility and capabilities of a multi-scale thermal fluids capability using these codes, a key joint effort has been pursued to develop an integrated system-and engineering-scale thermal fluids analysis capability with the MOOSE-based codes, through integration of SAM and Pronghorn, both based on the MOOSE framework. This report summarizes the progress in developing an integrated system- and engineering-scale thermal fluids analysis capability based on SAM and Pronghorn for molten salt reactors (MSRs), which gained significant interest in recently years. Two coupling approaches were studied, i.e. separate domain or domain-segregated coupling approach and the domain-overlapping approach. A series of coupled multi-physics models have been developed for a common reference molten salt fast reactor (MSFR) concept, ranging from standalone SAM system model to integrated SAM-Pronghorn-Griffin models. Both the steady state and the transient simulations are performed to the state-of-the-art simulation capabilities of NEAMS software suite in MSFR system applications. This report also covers further development and testing of the gas transport model in SAM for MSR modeling support. The presence of noncondensable gas in MSR systems would have strong impacts on fission gas removal and transport of noble metals throughout the system. Fission products removed through the off-gas system can also impact reactivity and can act as an additional point of heat removal. To ensure that the gas transport model is adequately tested, the supported modeling capabilities and features of SAM were identified, and a suite of tests were developed to test the model for each identified feature. Validation and UQ testing were also performed for the model and demonstrated that the buoyancy term, which was originally developed using non-salt/helium gas experimental data, can capture the experimental gas bubble velocity and diameter to within experimental and code uncertainty. An existing MSRE model was also modified in this work to include the gas transport model and to demonstrate the gas model behavior for realistic conditions of interest.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Reinforcement learning for adaptive maintenance policy optimization under imperfect knowledge of the system degradation model and partial observability of system states

Maintenance policy optimization usually is faced with challenges that arise from an imperfect knowledge of system degradation models and from the partial observability of system degradation states. Here, this paper proposes a reinforcement learning method to address these two challenges for a class of maintenance problems with Markov degradation processes. The reinforcement learning approach consists of a learning component and a planning component. Using sequentially collected observations, at each step of decision-making the learning component improves the knowledge of system degradation in terms of the probability distributions of the transition rates based on sequential Bayesian inference. Using the updated transition rates, at each step of decision-making the maintenance policy optimization problem is then formulated as a partially observable Markov decision problem, and the planning component computes the optimal maintenance policy that maximizes the expected cumulative reward. The proposed method is illustrated using a numerical example with repair and inspection maintenance actions. The result shows that as more observations are collected, the learning component progressively learns the true system degradation process, and the planning component adjusts the optimal maintenance policy accordingly as well, which leads to increased reward.

42 ENGINEERING↗

Finite-element-based simulations of electrodes for CO 2 cascade reduction reactions

The multielectron reduction of CO 2 to liquid fuels could be a path to scalable energy storage, but reaching this goal requires major advances in catalysis and systems engineering. Cascade catalysis, which couples sequential reactions without isolating intermediates, has emerged as a promising route to enhance selectivity and efficiency in CO 2 reduction (CO 2 R). In this review, we examine how finite-element-based simulations of continuum model [finite element method (FEM)] approaches are being used to analyze and guide CO 2 R cascade systems. We first outline the fundamentals of cascade catalysis and recent advances in catalytic materials (metallic, molecular, and hybrid architectures). We then focus on FEM developments at the electrode and device scales, emphasizing how these models capture transport phenomena, local microenvironments, and geometry-dependent effects. To clarify design principles, we present case studies of cascade electrodes organized in systems without and with integrated semiconductors. We further emphasize the integration of FEM with multiscale frameworks (density functional theory, molecular dynamics, kinetic Monte Carlo) and its role in bridging atomic-level insights with device-level performance. Finally, we identify current limitations and future prospects, including improved boundary conditions, coupling with operando experiments, and machine learning-accelerated model development. Together, these insights provide design principles for next-generation CO 2 R cascade systems for efficient solar fuel production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Asymptotic analysis of the fluid flow with a pressure-dependent viscosity in a system of thin pipes

We consider the incompressible fluid with a pressure-dependent viscosity flowing through a multiple pipe system. The viscosity–pressure relation is given by the Barus law commonly used in the engineering applications. Assuming that the ratio between pipes thickness and its length is small, we propose a rigorous asymptotic approach based on the concept of the transformed pressure. As a result, we obtain new macroscopic model describing the effective behavior of the fluid in the system. In particular, the generalized version of the Kirchhoff’s law is derived giving the explicit formula for the junction pressure. The error estimate for the asymptotic approximation is also provided. Mathematical analysis presented here can be applied to a general viscosity–pressure relation satisfied by other empiric laws.

97 MATHEMATICS AND COMPUTING↗