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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 1,153 records · Page 64

Comparative analysis of numerical models of pipe handling equipment used in offshore drilling applications

Design of offshore drilling equipment is a task that involves not only analysis of strict machine specifications and safety requirements but also consideration of changeable weather conditions and harsh environment. These challenges call for a multidisciplinary approach and make the design process complex. Various modeling software products are currently available to aid design engineers in their effort to test and redesign equipment before it is manufactured. However, given the number of available modeling tools and methods, the choice of the proper modeling methodology becomes not obvious and – in some cases – troublesome. Therefore, we present a comparative analysis of two popular approaches used in modeling and simulation of mechanical systems: multibody and analytical modeling. A gripper arm of the offshore vertical pipe handling machine is selected as a case study for which both models are created. In contrast to some other works, the current paper shows verification of both systems by benchmarking their simulation results against each other. Such criteria as modeling effort and results accuracy are evaluated to assess which modeling strategy is the most suitable given its eventual application.

97 MATHEMATICS AND COMPUTING↗

Multiphase Species Transport Modeling for Molten Salt Reactors in the System Analysis Module: Generation, Decay, Deposition, and Extraction of Insoluble Fission Products

With the increase of interests in the design and deployment of advanced reactor systems, a desire for simulation tools supporting system analysis of reactor operation and safety is rising. Molten salt reactors (MSRs), one of the advanced reactor systems, utilize liquid fused salt fuel as both coolant and fuel. During operation, MSR generates insoluble fission products, including noble metals and gases. The buildup of these species in fuel salt presents safety concerns as they may deposit on surfaces of critical components and produce excessive decay heat, causing the failure of system components. Timely removal of these noble metals and gases would ensure the safe operation of the reactor system. The dynamic nature of salt fuel system, involving the generation, decay, deposition, and extraction of noble metals and gases, calls for robust species transport models to facilitate system analysis and monitoring, and design of efficient species removal components. This paper concentrates on the development of a computational framework for species transport, consisting of multiphase transport model formulation, mass transfer between phases, numerical implementation in MOOSE environment, verification through Method of Manufacture Solutions (MMS) and validation against experimental data from the Molten Salt Reactor Experiment (MSRE). Integrating this framework into the System Analysis Module (SAM) code further enhances SAM’s capabilities for advanced reactor analysis in the future.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Transport, correlations, and chaos in a classical disordered anharmonic chain

Here, we explore transport properties in a disordered nonlinear chain of classical harmonic oscillators, and thereby identify a regime exhibiting behavior analogous to that seen in quantum many-body-localized systems. Through extensive numerical simulations of this system connected at its ends to heat baths at different temperatures, we computed the heat current and the temperature profile in the nonequilibrium steady state as a function of system size $\textit{N}$, disorder strength Δ, and temperature $\textit{T}$. The conductivity $κ_N$, obtained for finite length ($\textit{N}$), saturates to a value $κ_∞$ > 0 in the large $\textit{N}$ limit, for all values of disorder strength Δ and temperature $\textit{T}$ > 0. We show evidence that for any Δ > 0 the conductivity goes to zero faster than any power of $\textit{T}$ in the ($\textit{T}$/Δ) → 0 limit, and find that the form $κ_∞$ ~ $e^{{–B|\text{ln}(CΔ/T)|}^{3}}$ fits our data. This form has earlier been suggested by a theory based on the dynamics of multioscillator chaotic islands. The finite-size effect can be $κ_N < κ_∞$ due to boundary resistance when the bulk conductivity is high (the weak disorder case), or $κ_N > κ_∞$ due to direct bath-to-bath coupling through bulk localized modes when the bulk is weakly conducting (the strong disorder case). We also present results on equilibrium dynamical correlation functions and on the role of chaos on transport properties. Finally, we explore the differences in the growth and propagation of chaos in the weak and strong chaos regimes by studying the classical version of the out-of-time-ordered commutator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

TH-EF-207A-05: Feasibility of Applying SMEIR Method On Small Animal 4D Cone Beam CT Imaging

Purpose: Small animal cone beam CT imaging has been widely used in preclinical research. Due to the higher respiratory rate and heat beats of small animals, motion blurring is inevitable and needs to be corrected in the reconstruction. Simultaneous motion estimation and image reconstruction (SMEIR) method, which uses projection images of all phases, proved to be effective in motion model estimation and able to reconstruct motion-compensated images. We demonstrate the application of SMEIR for small animal 4D cone beam CT imaging by computer simulations on a digital rat model. Methods: The small animal CBCT imaging system was simulated with the source-to-detector distance of 300 mm and the source-to-object distance of 200 mm. A sequence of rat phantom were generated with 0.4 mm{sup 3} voxel size. The respiratory cycle was taken as 1.0 second and the motions were simulated with a diaphragm motion of 2.4mm and an anterior-posterior expansion of 1.6 mm. The projection images were calculated using a ray-tracing method, and 4D-CBCT were reconstructed using SMEIR and FDK methods. The SMEIR method iterates over two alternating steps: 1) motion-compensated iterative image reconstruction by using projections from all respiration phases and 2) motion model estimation from projections directly through a 2D-3D deformable registration of the image obtained in the first step to projection images of other phases. Results: The images reconstructed using SMEIR method reproduced the features in the original phantom. Projections from the same phase were also reconstructed using FDK method. Compared with the FDK results, the images from SMEIR method substantially improve the image quality with minimum artifacts. Conclusion: We demonstrate that it is viable to apply SMEIR method to reconstruct small animal 4D-CBCT images.

60 APPLIED LIFE SCIENCES↗

PYSEQM

PYSEQM is a package for performing semi-empirical quantum mechanical (SEQM) simulations on molecular systems utilizing PyTorch. SEQM simulations determine molecular properties (energy, electron density, dipole moment, ect.) by solving an approximate Schrödinger equation for the motions of electrons in a molecule. The use of PyTorch provides three specific advantages. First, it allows the calculations to be offloaded to GPU accelerators, giving an order of magnitude increase in speed. Second, back propagation is used to get atomic forces (derivative of the total energy with respect to atomic position) at the same computational cost as the energy calculation itself. Finally, the use of PyTorch makes for a natural interface to modern machine learning methods, which can be used to adjust the semi-empirical parameters build into SEQM methods. Additionally, PYSEQM implements various other optimizations for performing quantum mechanics based molecular dynamics, including SP2 for rapid GPU based solution of the self-consistent field algorithm, and the extended Lagrangian method for rapid QM-MD.

Nebgen, Benjamin↗

IEEE 123-Bus System A Matrix

System component matrix for IEEE 123 bus distribution system for dynamic simulations.

Sahu, Vibhuti [Oak Ridge National Laboratory] (ORC↗

LDRD 20190608ER: Diagnosing Near-Future Changes in Arctic Sea Ice and Ocean Conditions

Environmental changes in the Arctic present opportunities and increased hazards as potential shipping corridors open. We apply novel statistical techniques to simultaneously characterize multiple physical properties and uncertainties relevant for Arctic shipping, analyzing existing model projections to understand the likelihood of encountering high wind and low ice conditions along potential transportation routes through the Arctic Ocean. We assess the quality of Department of Energy (DOE) simulations against observed data, for these purposes. We find that the Arctic system is highly variable, but its large-scale patterns are captured by the models, allowing us to consider the two major shipping routes along Arctic coasts: the Northern Sea Route on the Russian side of the Arctic Ocean, and the Northwest Passage through the Canadian Arctic Archipelago. Our work highlights the usefulness and promise of DOE’s new modeling system (E3SM) as well as limitations of the models and observed data, such as resolution, differing types of information available from models and measurements, and challenges for quantifying uncertainty and bias. A procedure developed to increase predictability in Community Earth System Model simulations could be beneficial for E3SM. This research provides insight into Arctic trends and a baseline to articulate future model development needs.

58 GEOSCIENCES↗

Predictive Battery Lifetime Modeling at NREL [Slides]

Battery lifetime models are used to extrapolate data from accelerated aging tests to simulate degradation in real-world applications such as electric vehicles and battery energy storage systems. Methods developed at NREL utilize both expert domain-knowledge and machine-learning to identify models, using statistical methods such as cross-validation and bootstrap resampling to interrogate model performance and quantify uncertainty. These models can be utilized in systems level simulations to predict battery performance or technoeconomic models to estimate the lifetime cost of battery systems.

25 ENERGY STORAGE↗

Mechanistic FCCI model for BISON

In this report, multi-scale simulations to develop a mechanistic model of fuel-cladding chemical interaction (FCCI) conducted under the auspices of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in FY23 are described. The model assumes that cladding wastage is dominated by the intermetallic phase (Fe,Cr)$_{17}$Nd$_2$, and calculates production and diffusion of Nd in the fuel, diffusion into the cladding, and formation and growth of the intermetallic wastage layer. Atomistic simulations are used to calculate diffusivity of Nd in the (Fe,Cr) system. Mesoscale simulations, informed by previous atomistic calculations, are used to determine the effective diffusivity of Nd through the fuel, accounting for empty and sodium-filled porosity within the fuel. The BISON model incorporates this data and calculates the wastage layer thickness as a function of time, assuming parabolic growth kinetics based on the best available data. The results of the new mechanistic BISON model are compared to existing assessment cases for the X447 experiment in EBR-II, and show good agreement with experimental data and the existing BISON empirical model. To improve predictions of kinetics for future work, a phase-field model that includes fuel, wastage, and cladding phases is developed. Preliminary testing indicates that the kinetics may differ significantly from the assumed parabolic growth law, suggesting direction for future improvement of the model that will allow it to be applied to other fuel designs with greater confidence.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Model calibration of a variable refrigerant flow system with a dedicated outdoor air system: A case study

With increased use of variable refrigerant flow (VRF) systems in the U.S. building sector, interests in capability and rationality of various building energy modeling tools to simulate VRF systems are rising. This paper presents the detailed procedures for model calibration of a VRF system with a dedicated outdoor air system (DOAS) by comparing to detailed measured data from an occupancy emulated small office building. The building energy model is first developed based on as-built drawings, and building and system characteristics available. The whole building energy modeling tool used for the study is U.S. DOE’s EnergyPlus version 8.1. The initial model is, then, calibrated with the hourly measured data from the target building and VRF-DOAS system. In a detailed calibration procedures of the VRF-DOAS, the original EnergyPlus source code is modified to enable the modeling of the specific VRF-DOAS installed in the building. After a proper calibration during cooling and heating seasons, the VRF-DOAS model can reasonably predict the performance of the actual VRF-DOAS system based on the criteria from ASHRAE Guideline 14-2014. The calibration results show that hourly CV-RMSE and NMBE would be 15.7% and 3.8%, respectively, which is deemed to be calibrated. As a result, the whole-building energy usage after calibration of the VRF-DOAS model is 1.9% (78.8 kWh) lower than that of the measurements during comparison period.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

PSTN-054: Updated estimates of the Rubin system throughput and expected LSST image depth

This document presents updated estimates, as of May 2022, of the Rubin system throughput and compares them to throughput requirements from the LSST Science Requirements Document. In addition, it uses these estimates to forecast LSST's median single-visit and co-added image depths for the current (OpSim v2.0) baseline LSST cadence simulation: (23.8, 24.5, 24.0, 23.4, 22.7, 22.0) and (25.6, 26.9, 26.9, 26.4, 25.6, 24.8) in ugrizy, respectively. In addition, it uses these estimates to forecast LSST’s median single-visit and co-added image depths for the current baseline LSST cadence simulation. Estimated system performance relies on actual measurements of the performance of various system hardware components, and on simulations where measurements are still unavailable. The updated performance estimates meet all the relevant requirements from the LSST Science Requirements Document. As our knowledge of the as-buit system continues to improve, updates to these estimates will continue to be provided.

79 ASTRONOMY AND ASTROPHYSICS↗

Multi-Scale Modeling of Thermal-Fluid Phenomena Related to Loss of Forced Circulation Transient in HTGRs

Under the support of DOE-NE’s Nuclear Energy Advanced Modeling and Simulation (NEAMS), an effort had been pursued to support High Temperature Gas-cooled Reactors (HTGR) technology development and its modeling and simulation needs. There was a particular need for advanced modeling & simulation tools to predict thermal-fluid behavior in the nuclear reactor primary system, especially the core and lower and upper plena, during safety-related transients. In this report, two main such activities were presented: 1) system level HTGR simulations using system analysis code SAM for both normal operating and accident conditions; and 2) three-dimensional (3D) computational fluid dynamics (CFD) simulations on Deteriorated Turbulent Heat Transfer (DTHT) of interest to HTGR transients, including code benchmark and closure correlation development. In this work, Modular High Temperature Gas-cooled Reactor (MHTGR) full loop simulations were performed using System Analysis Module (SAM) code. Two approaches were used to model the reactor core; (i) unit-cell or lumped parameter model, and (ii) detailed ring model, to address the different needs under different reactor conditions. Aside from the core model changes other reactor components in the primary system, such as upper/lower plenum, heat exchanger and blower etc, were kept the same. In the unit-cell core model, the lumped parameter approach was used to model the coolant channels and the heat structures using 1-D and 2-D components, respectively. The fuel assembly heat structure was modeled based on unit-cell thickness approximation. In normal and controlled operating conditions, the calculated maximum temperatures for both coolant and heat structures were within the designed limits. The unit-cell model is, however, not able to capture the radial heat conduction through fuel assemblies, which is the dominant heat transfer mechanism during accident transients, such as pressurized conduction cooldown (PCC) event. To address this modeling challenge, ring models were developed. A simplified ring model was developed first. In this simplified model, the active core was simulated with 9 circular rings consists of 6 rings for homogenized fuel heat structure and 3 rings for gas coolant. It was quickly found that this model gives rather large simulation error as it was not able to correctly capture the solid structure representative geometries. A detailed ring model was developed to address this issue. The active core was simulated with 99 circular rings consists of 66 rings for homogenized fuel heat structure and 33 rings for gas coolant. In both ring models, six additional rings were included to represent inner reflector, outer reflector, core barrel, Reactor Pressure Vessel (RPV), RPV coolant channel, and Reactive Cavity Cooling System (RCCS). The detailed ring model was applied in two different SAM simulations; (i) normal operating conditions, and (ii) accident scenarios (more specifically, PCC event), for MHTGR design. In both simulations, the SAM calculated results for coolant and heat structure temperatures were within the reactor designed limits. The newly proposed detailed ring model approach in this work has proved to be a promising method to address the challenging modeling and simulation needs in the MHTGR design. As demonstrated in this work, this model was suitable for MHTGR simulations under both normal and accident conditions. Apart from the SAM model development for gas-cooled reactors, 3D Computational Fluid Dynamics (CFD) models were developed and validated with relaminarized Deteriorated Turbulent Heat Transfer (DTHT) MIT benchmark test. Two different CFD codes, Nek5000 and STAR-CCM+, were used for this benchmark activity. Compared with MIT data, Nek5000 shows very good agreement between its simulated and experimentally measured wall temperatures. In contrast, STAR-CCM+ under-predicted wall temperature due to over predicted turbulence in the wall region. The Nek5000 code was also used to develop wall-heat transfer correlations for laminar flow in cylindrical tube. Several simulations were performed for various Reynolds flow and wall heat fluxes. Significant deviations were found when compared the predicted heat transfer coefficient and the Sieder-Tate correlation. A new set of heat transfer correlation was proposed for laminar flow which is valid for 400<Re<2000.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Mass transfer model liquid phase catalytic exchange column simulation applicable to any column composition profile

Liquid Phase Catalytic Exchange (LPCE) is a key technology used in water detritiation systems. Rigorous simulation of LPCE is complicated when a column may have both hydrogen and deuterium present in significant concentrations in different sections of the column. This paper presents a general mass transfer model for a homogenous packed bed LPCE column as a set of differential equations describing composition change, and equilibrium equations to define the mass transfer driving force within the column. The model is used to show the effect of deuterium buildup in the bottom of an LPCE column from non-negligible D atom fraction in the bottom feed gas to the column. These types of calculations are important in the design of CECE (Combined Electrolysis and Catalytic Exchange) water detritiation systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Long-lived polarization protected by symmetry

In this paper we elucidate, theoretically and experimentally, molecular motifs which permit Long-Lived Polarization Protected by Symmetry (LOLIPOPS). The basic assembly principle starts from a pair of chemically equivalent nuclei supporting a long-lived singlet state and is completed by coupling to additional pairs of spins. LOLIPOPS can be created in various sizes; here we review four-spin systems, introduce a group theory analysis of six-spin systems, and explore eight-spin systems by simulation. The focus is on AA′X{sub n}X′{sub n} spin systems, where typically the A spins are {sup 15}N or {sup 13}C and X spins are protons. We describe the symmetry of the accessed states, we detail the pulse sequences used to access these states, we quantify the fraction of polarization that can be stored as LOLIPOPS, we elucidate how to access the protected states from A or from X polarization and we examine the behavior of these spin systems upon introduction of a small chemical shift difference.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An approach for fast and accurate simulation of phase change material based thermal energy storage in buildings

Latent heat thermal energy storage (LHTES) has significant potential for mitigating peak electricity demand and enabling load shifting in buildings. Phase Change Material embedded heat exchangers (PCM-HX) can significantly improve energy demand management due to high storage capacity. However, PCM-HX evaluation typically depends on computationally expensive fully transient simulations, posing significant challenges for scalable system- and building-level energy assessments across different climates and system architectures. This paper presents a generalized, accurate, and computationally efficient methodology for simulating building energy systems integrated with LHTES. The PCM-HX transient performance is represented by performance maps generated using a Generalized Resistance-Capacitance Model (GRCM) that enables accurate predictions of arbitrary PCM-HXs at low computational cost. The feasibility of the proposed approach was verified using a case study considering a dual-mode heat pump-thermal energy storage (HP-TES) system simulated in Modelica with Spawn of EnergyPlus™ for a DOE prototype small office building in two locations: Tampa, FL, and International Falls, MN. The PCM-HX performance maps provided accurate predictions of PCM-HX transient behavior, with mean absolute percentage deviations within 2–4% compared to GRCM while also achieving at least 1800× reduction in computational time. Moreover, the HP-TES system achieved energy savings of up to 17.4% in Tampa, FL, and 62.2% in International Falls, MN, demonstrating the broader applicability of the proposed methodology across different climate zones. This work highlights the importance of robust PCM-HX models in enabling accurate and computationally efficient building-level simulations and enabling future research opportunities for investigating optimized HP-TES designs and advanced control strategies for grid-interactive buildings.

Modelica↗

Eastern Renewable Generation Integration Study

The Eastern Interconnection (EI) is one of the largest power systems in the world, and its size and complexity have historically made it difficult to study in high levels of detail in a modeling environment. In order to understand how this system might be impacted by high penetrations (30% of total annual generation) of wind and solar photovoltaic (PV) during steady state operations, the National Renewable Energy Laboratory (NREL) and the U.S. Department of Energy (DOE) conducted the Eastern Renewable Generation Integration Study (ERGIS). This study investigates certain aspects of the reliability and economic efficiency problem faced by power system operators and planners. Specifically, the study models the ability to meet electricity demand at a 5-minute time interval by scheduling resources for known ramping events, while maintaining adequate reserves to meet random variation in supply and demand, and contingency events. To measure the ability to meet these requirements, a unit commitment and economic dispatch (UC&ED) model is employed to simulate power system operations. The economic costs of managing this system are presented using production costs, a traditional UC&ED metric that does not include any consideration of long-term fixed costs. ERGIS simulated one year of power system operations to understand regional and sub-hourly impacts of wind and PV by developing a comprehensive UC&ED model of the EI. In the analysis, it is shown that, under the study assumptions, generation from approximately 400 GW of combined wind and PV capacity can be balanced on the transmission system at a 5-minute level. In order to address the significant computational burdens associated with a model of this detail we apply novel computing techniques to dramatically reduce simulation solve time while simultaneously increasing the resolution and fidelity of the analysis. Our results also indicate that high penetrations of wind and PV (collectively variable generation (VG)), significantly impact the operation of traditional generating resources and cause these resources to be used less frequently and operate across a broader output range because wind and PV have lower operating costs and variable output levels.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Simulation-Based Valuation of Transactive Energy Systems

Transactive Energy (TE) has been recognized as a promising technique for integrating responsive loads and distributed energy resources as well as advancing grid modernization. To help the industry better understand the value of TE and compare different TE schemes in a systematic and transparent manner, a comprehensive simulation-based TE valuation method is developed. The method has the following salient features: 1) it formally defines the valuation scenarios, use cases, baseline and valuation metrics; 2) an open-source simulation platform for transactive energy systems has been developed by integrating transmission, distribution and building simulators, and plugin TE and non-TE agents through the Framework for Network Co-Simulation (FNCS); 3) transparency and flexibility of the valuation is enhanced through separation of simulation and valuation, base valuation metrics and final valuation metrics. In conclusion, a valuation example based on the Smart Grid Interoperability Panel (SGIP) Use Case 1 is provided to demonstrate the developed TE simulation program and the valuation method.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions

We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained from reference all-atom simulations. The agreement between the structural properties observed in the coarse-grained and all-atom simulations is also preserved. We discuss how this approach may be applied broadly to any existing coarse-graining method where the coarse-grained models are rigorously derived from all-atom reference systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗