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At least 1,531 records · Page 85

A Composition-Based Approach for Predicting Hanford Tank Waste Liquid Viscosity

Liquid viscosity is an important Hanford waste physical property that governs, in part, the performance of key Hanford flowsheet unit operations and processes, including waste filtration, ion exchange, pumping and transport, and mixing. Evaluation and optimization of these processes rely on liquid viscosity correlations subject to substantial error (at least ±60%) that can lead to overly conservative, and sometimes physically unachievable, limits for validation and operation of these unit operations. The current liquid viscosity correlations used for the Hanford flowsheet attempt to capture the effects of specific waste chemistry (namely, the speciation of various salts) on liquid viscosity using liquid density alone. It is postulated that the ±60% or greater error associated with these “density-based” liquid viscosity predictions is driven in part by the inability of waste density to capture the full impact of waste chemistry on liquid viscosity, and that improved prediction accuracy could be achieved by implementing a composition-based approach to evaluating liquid viscosity for Hanford wastes. Recent publications, namely those of Lencka et al. (1998), Hu (2004), and Laliberté (2007a), provide correlations and comprehensive, consolidated databases of single-salt solution viscosity that enable composition-based predictions for Hanford-type liquids (i.e., concentrated multi-component aqueous electrolyte solutions). In the current study, the viscosities of Hanford wastes and waste simulants were predicted using a composition-based model developed by Laliberté (2007a) (hereafter referred to as the “Laliberté viscosity model”) to evaluate its accuracy relative to the current density-based models used to predict waste viscosity for engineering applications at the Hanford Site. A viscosity database that captured the composition and viscosity of wastes and waste simulants was developed to support this evaluation. To facilitate application of the Laliberté viscosity model, waste and waste simulant compositions were converted to an equivalent salt recipe composed of salts with known viscosity coefficients using a number of simplifying assumptions that have the potential to impact the fidelity of the model prediction. Despite these simplifications, the Laliberté viscosity model was able to predict viscosity more accurately than the density-based correlations currently available for Hanford flowsheet use, such as that proposed in RPP-RPT- 51652. The use of composition-based viscosity models, like that proposed by Laliberté (2007a), shows promise for leading to improved prediction of liquid waste viscosity. As implemented in this study, application of the Laliberté viscosity model could lead to a decrease in the uncertainty associated with liquid viscosity prediction by as much as a factor of two, allowing for reduction in unit operation design conservatism and for the more realistic selection of test simulants for flowsheet process evaluation and optimization, all of which could potentially reduce flowsheet design margins, lower costs and reduce duration of the Hanford mission, and reduce Hanford flowsheet risks.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Density-Matrix Based Extended Lagrangian Born–Oppenheimer Molecular Dynamics

Extended Lagrangian Born–Oppenheimer molecular dynamics [ Phys. Rev. Lett. 2008, 100, 123004] is presented for Hartree–Fock theory, where the extended electronic degrees of freedom are represented by a density matrix, including fractional occupation numbers at elevated electronic temperatures. In contrast to regular direct Born–Oppenheimer molecular dynamics simulations, no iterative self-consistent field optimization is required prior to the force evaluations. To sample regions of the potential energy landscape where the gap is small or vanishing, which leads to particular convergence problems in regular direct Born–Oppenheimer molecular dynamics simulations, an adaptive integration scheme for the extended electronic degrees of freedom is presented. The integration scheme is based on a tunable, low-rank approximation of a fourth-order kernel, K, that determines the metric tensor, T ≡ K T K, used in the extended harmonic oscillator of the Lagrangian that generates the dynamics of the electronic degrees of freedom. Here, the formulation and algorithms provide a general guide to implement extended Lagrangian Born–Oppenheimer molecular dynamics for quantum chemistry, density functional theory, and semiempirical methods using a density matrix formalism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Efficiency in nonequilibrium molecular dynamics Monte Carlo simulations

Hybrid algorithms combining nonequilibrium molecular dynamics and Monte Carlo (neMD/MC) offer a powerful avenue for improving the sampling efficiency of computer simulations of complex systems. These neMD/MC algorithms are also increasingly finding use in applications where conventional approaches are impractical, such as constant-pH simulations with explicit solvent. However, selecting an optimal nonequilibrium protocol for maximum efficiency often represents a non-trivial challenge. This work evaluates the efficiency of a broad class of neMD/MC algorithms and protocols within the theoretical framework of linear response theory. The approximations are validated against constant pH-MD simulations and shown to provide accurate predictions of neMD/MC performance. An assessment of a large set of protocols confirms (both theoretically and empirically) that a linear work protocol gives the best neMD/MC performance. Lastly, a well-defined criterion for optimizing the time parameters of the protocol is proposed and demonstrated with an adaptive algorithm that improves the performance on-the-fly with minimal cost.

97 MATHEMATICS AND COMPUTING↗

Overmoded subterahertz surface wave oscillator with pure TM{sub 01} mode output

Overmoded O-type Cerenkov generators using annular electron beams are facing the problem of multi-modes output due to the inevitable structural discontinuities. A simple but effective method to achieve the pure TM{sub 01} mode output is applied on the 0.14 THz overmoded surface wave oscillator (SWO) in this paper. In spite of still using an overmoded slow wave structure to ensure the easy fabrication, the followed smooth circular waveguide is shrinkingly tapered to the output waveguide with appropriate radius that it cuts off other higher modes except TM{sub 01} mode. Moreover, the modified device here has the same power capacity as the previous one according to the numerical analysis. By optimized lengths of the transition waveguide and tapered waveguide, particle-in-cell simulation results indicate that the subterahertz wave with output power increased 14.2% at the same frequency is obtained from the proposed SWO under the previous input conditions, and importantly, the output power is all carried by TM{sub 01} mode as expected. Further simulation results in the pulse regime confirm the feasibility of the optimized structure in the actual experiments. This simple and viable design is also applicable to overmoded devices in the lower frequency band of subterahertz wave.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

AI Denoising to Accelerate Detector Simulation

Detector simulation is critical to experimental HEP; however this simulation (commonly done through toolkits such as Geant4) is computationally intensive. Performance can be improved somewhat through technical optimization, but more is needed. Using machine learning (ML) to accelerate simulation is a promising field, however efforts to use generative adversarial networks (GANs) or optimized autoencoders have faced issues. Using convolutional neural networks (CNNs) for denoising has been successful in non-HEP applications such as image processing. This poster investigates the efficacy of using CNNs to denoise Geant4 simulations. This could increase the accuracy of simulations performed under settings designed to increase computational efficiency.

Franklin, Lena↗

Eddy Current Probe Parameters Identification Using a Genetic Algorithm and Simultaneous Perturbation Stochastic Approximation

This study tries to identify the coil parameters using numerical methods. The eddy current testing (ECT) is used for evaluation of a crack with the aid of numerical simulations by utilizing the identification of these parameters. In this study, a comparison of the performance of the GA and SPSA algorithms to identify the parameter values of the coil sensors are presented. So, the optimization probe geometry is introduced in the simulation with Three-dimensional finite element simulations (FLUX finite element code) were conducted to obtain eddy current signals resulting from a crack in a plate made of aluminium. The simulation results are compared with experimental measurements for the defect present in a plate.

42 ENGINEERING↗

Black-box optimization of CT acquisition and reconstruction parameters: a reinforcement learning approach

Protocol optimization is critical in Computed Tomography (CT) for achieving desired diagnostic image quality while minimizing radiation dose. Due to the inter-effect of influencing CT parameters, traditional optimization methods rely on the testing of exhaustive combinations of these parameters. This poses a notable limitation due to the impracticality of exhaustive parameter testing. This study introduces a novel methodology leveraging Virtual Imaging Trials (VITs) and reinforcement learning to more efficiently optimize CT protocols. Computational phantoms with liver lesions were imaged using a validated CT simulator and reconstructed with a novel CT reconstruction Toolkit. The optimization parameter space included tube voltage, tube current, reconstruction kernel, slice thickness, and pixel size. The optimization process was done using a Proximal Policy Optimization (PPO) agent which was trained to maximize the Detectability Index (d’) of the liver lesion for each reconstructed image. Results showed that our reinforcement learning approach found the absolute maximum d’ across the test cases while requiring 79.7% fewer steps compared to an exhaustive search, demonstrating both accuracy and computational efficiency, offering a efficient and robust framework for CT protocol optimization. The flexibility of the proposed technique allows for use of varying image quality metrics as the objective metric to maximize for. Our findings highlight the advantages of combining VIT and reinforcement learning for CT protocol management.

Fenwick, David [Duke University Medical Center]↗

Understanding GPU Power. A Survey of Profiling, Modeling, and Simulation Methods

Modern graphics processing units (GPUs) have complex architectures that admit exceptional performance and energy efficiency for high throughput applications.Though GPUs consume large amounts of power, their use for high throughput applications facilitate state-of-the-art energy efficiency and performance. Consequently, continued development relies on understanding their power consumption. Our work is a survey of GPU power modeling and profiling methods with increased detail on noteworthy efforts. Moreover, as direct measurement of GPU power is necessary for model evaluation and parameter initiation, internal and external power sensors are discussed. Hardware counters, which are low-level tallies of hardware events, share strong correlation to power use and performance. Statistical correlation between power and performance counters has yielded worthwhile GPU power models, yet the complexity inherent to GPU architectures presents new hurdles for power modeling. Developments and challenges of counter-based GPU power modeling is discussed. Often building on the counter-based models, research efforts for GPU power simulation, which make power predictions from input code and hardware knowledge, provide opportunities for optimization in programming or architectural design. Noteworthy strides in power simulations for GPUs are included along with their performance or functional simulator counterparts when appropriate. Lastly, possible directions for future research are discussed.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Report on the "Symposium on Advancements in Simulating Neutron Scattering Instruments and Experiments"

An international group of researchers gathered for the “Symposium on Advancements in Simulating Neutron Scattering Instruments and Experiments” at Oak Ridge National Laboratory (ORNL) on October 29- 30, 2024. The symposium highlighted state-of-the-art advancements in neutron scattering instrument simulations and the development of digital twins for scattering instruments. This document summarizes the recurring themes from the 19 talks and discussions. A key focus was on the role of neutronics simulations in the design, analysis, and performance optimization of neutron instruments. Presentations featured the most widely used software packages, such as McStas, McVine, Vitess, and MCNP. Another major theme addressed the analysis and interpretation of experimental neutron data, where materials models and simulations play a critical role. Talks on relevant software tools, including NCrystal, OCLimax, and Paradyse, were delivered by their respective developers. During the symposium, both talks and breakout sessions explored strategies to enhance the interplay between neutronics simulations and materials models. A key question emerged: How can we develop a RealTime Explainable Digital Twin of a neutron scattering experiment? Discussions include the idea that the Digital Twin concept has implications for instrument control and testing. Through this symposium, we gained valuable insights into the challenges and requirements for developing a Real-Time Explainable Digital Twin of a neutron scattering experiment. The discussions and presentations paved the way for future innovations in this rapidly advancing field.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Derivative-free optimization of a rapid-cycling synchrotron

Here, we develop and solve a constrained optimization model to identify an integrable optics rapid-cycling synchrotron lattice design that performs well in several capacities. Our model encodes the design criteria into 78 linear and nonlinear constraints, as well as a single nonsmooth objective, where the objective and some constraints are defined from the output of Synergia, an accelerator simulator. We detail the difficulties of the 23-dimensional simulation-constrained decision space and establish that the space is nonempty. We use a derivative-free manifold sampling algorithm to account for structured nondifferentiability in the objective function. Our numerical results quantify the dependence of solutions on constraint parameters and the effect of the form of objective function.

43 PARTICLE ACCELERATORS↗

Simulating county-level crop yields in the Conterminous United States using the Community Land Model: The effects of optimizing irrigation and fertilization

Representing agricultural systems explicitly in Earth system models is important for understanding the water-energy-food nexus under climate change. In this study, we applied Version 4.5 of the Community Land Model (CLM) at a 0.125 degree resolution to provide the first county-scale validation of the model in simulating crop yields over the Conterminous United States (CONUS). We focused on corn and soybean that are both important grain crops and biofuel feedstocks (corn for bioethanol; soybean for biodiesel). We find that the default model substantially under- or over-estimate yields of corn and soybean as compared to the US Department of Agriculture (USDA) census data, with corresponding county-level root-mean square error (RMSE) of 45.3 Bu/acre and 12.9 Bu/acre, or 42% and 38% of the US mean yields for these crops, respectively. Based on the numerical experiments, the lack of proper representation of agricultural management practices, such as irrigation and fertilization, was identified as a major cause for the model's poor performance. After implementing an irrigation management scheme calibrated against county-level US Geological Survey (USGS) census data, the county-level RMSE for corn yields reduced to 42.6 Bu/acre. We then incorporated an optimized fertilizer scheme in rate and timing, which is achieved by the constraining annual total fertilizer amount against the USDA data, considering the dynamics between fertilizer demand and supply and adopting a calibrated fertilizer scheduling map. The proposed approach is shown to be effective in increasing the fertilizer use efficiency for corn yields, with county-level RMSE reduced to 23.8 Bu/acre (or 22% of the US mean yield). In regions with similar annual fertilizer applied as in the default, the improvements in corn yield simulations are mainly attributed to application of longer fertilization periods and consideration of the dynamics between fertilizer demand and supply. For soybean which is capable of fixing nitrogen to meet nitrogen demand, the reduced positive bias to 6.9 Bu/acre (or 21% of the country mean) was mainly attributed to consideration of the dynamic interactions between fertilizer demand and supply. Although large bias remains in terms of the spatial pattern (i.e. high county-level RMSE), mainly due to limited performance over the Western US, our results show that optimizing irrigation and fertilization can lead to promising improvement in crop and soybean yield simulations in terms of the mean and variability especially over the Mid-west corn belt, and subsequent evapotranspiration (ET) estimates. Finally, this study demonstrates the CLM4.5 capability for predicting crop yields and their interactions with climate, and highlights the value of continued model improvements and development to understand biogeophysical and biogeochemical impacts of land use and land cover change using an Earth system modeling framework.

54 ENVIRONMENTAL SCIENCES↗

Wellbore Stability and Mud Loss Management in Geothermal Drilling: Optimizing Mud Weight to Mitigate Tensile Wellbore Fracturing at The Geysers, California

As part of a U.S. Department of Energy (DOE) Geothermal Technologies Office-funded initiative, Geysers Power Company, LLC, a subsidiary of Calpine Corporation, has been working to enhance drilling performance at the world’s largest geothermal field, The Geysers, in northern California. In a recent drilling operation of the GDC-36 well, excessive mud losses were encountered, initially addressed through repeated but largely ineffective cement plugging. Ultimately, the most effective strategy was to drill blind through the loss zones, made feasible by the high rate of penetration (ROP) achieved with PDC bits, allowing significant progress before the mud tanks were depleted and water-sensitive argillic formation layers could collapse. In response to these challenges, the project team explored alternative methods to minimize downtime and risks associated with cement plugging and continuous mud loss and to contemplate the driving mechanisms for the losses. Wellbore imaging using Formation MicroImager (FMI) and Ultrasonic Borehole Imager (UBI) tools revealed longitudinal tensile fractures, which were attributed to mud weights exceeding the minimum circumferential stress resulting from the native stress field and formation pressure. This study examines the mud losses encountered and leverages wellbore imaging data to understand the mechanisms behind mud induced tensile fracturing in specific rock facies. Understanding fracture behavior across different lithologies is crucial, as fractures within the reservoir can enhance steam migration throughout the system. The reservoir at The Geysers lies within the Mesozoic Franciscan Assemblage, a tectonic mélange formed by subduction. It consists of metamorphosed turbidite sandstone (greywacke) and mudstone (argillite), oceanic upper crust (including greenstone and chert), and serpentinized ultramafic rocks - each exhibiting distinct geomechanical fracturing properties. The structural fabric of the Franciscan Assemblage was shaped by low-angle Mesozoic thrust faulting and later overprinted by sub-vertical strike-slip structures related to the Pacific-North American plate boundary. A wellbore stability model was developed using core measurements and logs to simulate fracturing scenarios during drilling under varying stress conditions. These simulations guided the development of an optimized mud weight management strategy that should enable adaptive adjustments during drilling, reducing the likelihood of tensile fracturing and mud losses, ultimately improving operational efficiency.

15 GEOTHERMAL ENERGY↗

An implementation of a high-order generalized finite difference method for solving the time-harmonic cold plasma wave equation in toroidal geometry

A high-order physics-informed meshless finite difference numerical technique is introduced for solving the time-harmonic cold plasma wave equation in toroidal geometries, presenting a novel application of the generalized finite difference (GFD) method to plasma wave simulations. The algorithm employs an irregular distribution of computational points, with local point density informed by the shortest wavelength derived from the cold plasma dispersion relation. Numerical stability and robustness are addressed using regularization techniques. The algorithm, implemented for two spatial dimensions, solves for the wave electric field and is demonstrated to achieve convergence rates of $\mathcal{O}$($\mathcal{h}$ $\mathcal{P}$ )⁠. Verification tests reproduce plane wave solutions, and example simulations of ion cyclotron resonance heating and electron cyclotron resonance heating demonstrate its capability, approaching realistic tokamak plasma scenarios. This work contributes to laying a foundation for the GFD method to be used in more sophisticated, optimized, and physically realistic full-wave simulations in time-harmonic plasma wave research.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Blade planform design optimization to enhance turbine wake control

Abstract This study considers optimizing the planform of wind turbine blades to ultimately enhance wind plant controls, namely, wake steering strategies. Adjoint‐enabled unsteady actuator line simulations are carried out to obtain gradients for optimization of several different performance objectives with respect to blade chord length at 10 locations along blade span. We demonstrate different blade design optimizations that can maximize time‐averaged lateral wake deflection, entrainment of kinetic energy, or total power of multiple turbines. Our optimized designs can produce a 4+% increase in wake deflection, a 4× increase in vertical kinetic energy entrainment, or a 3.6% increase in power when compared with the baseline case. While lateral wake deflection is only modestly sensitive to chord changes, we find that increasing the outboard chord length can dramatically increase kinetic energy entrainment, resulting in faster wake recovery and gains in net power. While this work develops only a few case studies emphasizing relative performance improvements and general trends, these results show the promise of a framework that combines mid‐fidelity computation with adjoint‐based optimization for control and design problems.

WIND ENERGY↗

Optimal Power Management of Battery Energy Storage Systems via Ensemble Kalman Inversion

Optimal power management of battery energy storage systems (BESS) is crucial for their safe and efficient operation. Numerical optimization techniques are frequently utilized to solve the optimal power management problems. However, these techniques often fall short of delivering real-time solutions for large-scale BESS due to their computational complexity. To address this issue, this paper proposes a computationally efficient approach. We introduce a new set of decision variables called power-sharing ratios corresponding to each cell, indicating their allocated power share from the output power demand. We then formulate an optimal power management problem to minimize the system-wide power losses while ensuring compliance with safety, balancing, and power supply-demand match constraints. To efficiently solve this problem, a parametrized control policy is designed and leveraged to transform the optimal power management problem into a parameter estimation problem. We then implement the ensemble Kalman inversion to estimate the optimal parameter set. The proposed approach significantly reduces computational requirements due to 1) the much lower dimensionality of the decision parameters and 2) the estimation treatment of the optimal power management problem. Finally, we conduct extensive simulations to validate the effectiveness of the proposed approach. The results show promise in accuracy and computation time compared with explored numerical optimization techniques.

Farakhor, Amir↗

Short-Term Load Forecasting Based Automatic Distribution Network Reconfiguration

In a traditional dynamic network reconfiguration study, the optimal topology is determined at every scheduled time point by using the real load data measured at that time. The development of the load forecasting technique can provide an accurate prediction of the load power that will happen in a future time and provide more information about load changes. With the inclusion of load forecasting, the optimal topology can be determined based on the predicted load conditions during a longer time period instead of using a snapshot of the load at the time when the reconfiguration happens; thus, the distribution system operator can use this information to better operate the system reconfiguration and achieve optimal solutions. This paper proposes a short-term load forecasting approach to automatically reconfigure distribution systems in a dynamic and pre-event manner. Specifically, a short-term and high-resolution distribution system load forecasting approach is proposed with a forecaster based on support vector regression and parallel parameters optimization. The network reconfiguration problem is solved by using the forecasted load continuously to determine the optimal network topology with the minimum amount of loss at the future time. The simulation results validate and evaluate the proposed approach.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Transfer learning driven design optimization for inertial confinement fusion

Transfer learning is a promising approach to create predictive models that incorporate simulation and experimental data into a common framework. In this technique, a neural network is first trained on a large database of simulations and then partially retrained on sparse sets of experimental data to adjust predictions to be more consistent with reality. Previously, this technique has been used to create predictive models of Omega [Humbird et al., IEEE Trans. Plasma Sci. 48, 61–70 (2019)] and NIF [Humbird et al., Phys. Plasmas 28, 042709 (2021); Kustowski et al., Mach. Learn. 3, 015035 (2022)] inertial confinement fusion (ICF) experiments that are more accurate than simulations alone. Here, in this work, we conduct a transfer learning driven hypothetical ICF campaign in which the goal is to maximize experimental neutron yield via Bayesian optimization. The transfer learning model achieves yields within 5% of the maximum achievable yield in a modest-sized design space in fewer than 20 experiments. Furthermore, we demonstrate that this method is more efficient at optimizing designs than traditional model calibration techniques commonly employed in ICF design. Such an approach to ICF design could enable robust optimization of experimental performance under uncertainty.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

SU-F-J-153: ACR MRI Phantom Test On a 1.5T MR-Simulator with Flexible Coils Setting and Performance Comparison to Volumetric Head Coil Setting

Purpose: To accommodate head-and-neck (HN) RT simulation scan with immobilization, sub-optimized flexible radiofrequency coils have to be used on an MR-sim rather than a volumetric head coil for diagnostic radiological (DR) applications. In this study, we present and compare ACR MRI phantom test with flexible coils setting (RT-setting) and volumetric head coil setting (DR-setting). Methods: Two 8-channel array coils were wrapped close to an ACR MRI phantom placed on a flat couch-top in RT-setting for acquisition. ACR MRI phantom tests were conducted 10 times for each setting on a 1.5T MR-sim. Sagittal localizer (TE/TR=20/200ms), axial T1 (TE/TR=20/500ms) and T2 scans (2TEs/TR=20,80/2000ms) were acquired (NEX=1). Acqusition and image analysis were conducted following ACR guidelines. Extra 10 RT-setting acquisitions were obtained by enabling prescan normalization. Results: For RT-setting without prescan normalization, all tests passed the ACR recommended criteria but image intensity uniformity. Geometric accuracy was 147.8±0.3mm and 191.0±0.4mm. Spatial resolution was 0.9mm. Slice thickness was 5.2mm±0.1mm (T1) and 5.1±0.1mm (T2). Slice position accuracy was 1.4±0.6mm, −2.2±0.3mm (T1), and 1.5±0.2mm, −2.2±0.2mm (T2). Image uniformity was 80.6%±2.6% (T1) and 80.2%±3.1% (T2) (criteria: ≥87.5% for 1.5T). Ghosting ratio was 0.0006±0.0004. Low contrast detectability was 30.7±1.7 (T1) and 22.6±3.0 (T2). Image uniformity (91.4%±4.2% and 91.8%±4.3%) and low contrast detectability (36.5±1.4 and 31.6±2.2) of DR-setting were better than RT-setting. Prescan normalization substantially improved image uniformity to 93.4%±0.2% and 93.4%±0.3%, but slightly compromised ghosting (0.0033±0.0004) and spatial resolution (0.9mm or 1.0mm) for RT-setting. Conclusion: Flexible coils setting for HN-RT simulation scan could successfully pass ACR criteria (prescan normalization enabled) and generally achieve comparable performance to volumetric coil setting, although compromise on low contrast detectability was observed probably due to the lower signal-to-noise ratio of the flexible coils. Our results could also serve as a reference baseline of high-field MR-sim QA performance under ACR guideline.

60 APPLIED LIFE SCIENCES↗