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At least 343 records · Page 19

Agent-based modeling and simulation for the circular economy: Lessons learned and path forward

Circular economy aims at decoupling human activities from resource use and creating wealth. However, many have questioned the link between increased circularity and sustainability, resulting in several methodological approaches being developed to answer that question. This article analyzes and discusses the insights gained from applying agent-based modeling and simulation to study the techno-economic and social conditions promoting circularity and sustainability. This article analyzes the benefits and limitations of this technology and discusses future methodology developments within the circular economy context. Moreover, six limits of the circular economy concept are used to interpret insights from the literature: thermodynamic limits, system boundary limits, limits posed by the physical scale of the economy, limits posed by path dependencies and lock-in, limits of governance and management, and limits of social and cultural definitions. Promising research avenues are to use this methodology with machine learning, industrial ecology methods, and detailed geographic information.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Hybrid predictive modeling approach simulated evapotranspiration and ecosystem respiration data

This dataset includes measured data used for developing hybrid-predictive-modeling (HPM) approach and simulated evapotranspiration and ecosystem respiration data across several Fluxnet sites, SNOTEL sites and East River locations (Chen et al., 2020 in review). Fluxnet sites considered in this study include: CA-OAS, CA-OBS, US-NR1, US-TON, US-VAR, US-SRM, US-WHS, US-WKG. Snotel sites Butte (ER-BT), Porphyry Creek (ER-PK) and Schofield Pass (ER-SP) are included as well 16 east river locations with different vegetation types denoted by evergreen forests (EF), deciduous forests (DF), riparian shrublands (RS) and meadow grassland (MS). This data package includes: 1) A summary spread sheet of the sites and acronyms for data variables. 2) Processed Fluxnet datasets that are obtained from Fluxnet.fluxdata.org with HPM estimated evapotranspiration (ET) and ecosystem respiration (RECO). Trained models and metrics for parameters for the Fluxnet sites were added in an update on November 2, 2020; 3) Processed SNOTEL datasets obtained from www.nrcs.usda.gov/snow/ and HPM estimated ET and RECO; 4) Weather data at east river locations obtained from DAYMET (daymet.ornl.gov) as well as HPM estimated ET and RECO. NDVI datasets are obtained from Landsat 5, 7 and 8 on Google Earth Engine platform. Detailed QA/QC and sampling methods of measured data are available at the original data source.

54 ENVIRONMENTAL SCIENCES↗

The contribution of Humboldt Glacier, northern Greenland, to sea-level rise through 2100 constrained by recent observations of speedup and retreat

Abstract. Humboldt Glacier, northern Greenland, has retreated and accelerated through the 21st century, raising concerns that it could be a significant contributor to future sea-level rise. We use a data-constrained ensemble of three-dimensional higher-order ice sheet model simulations to estimate the likely range of sea-level rise from the continued retreat of Humboldt Glacier. We first solve for basal traction using observed ice thickness, bed topography, and ice surface velocity from the year 2007 in a PDE-constrained (partial differential equation) optimization. Next, we impose calving rates to match mean observed retreat rates from winter 2007–2008 to winter 2017–2018 in a transient calibration of the exponent in the power-law basal friction relationship. We find that power-law exponents in the range of 1/7–1/5 – rather than the commonly used 1/3–1 – are necessary to reproduce the observed speedup over this period. We then tune an iceberg calving parameterization based on the von Mises stress yield criterion in another transient-calibration step to approximate both observed ice velocities and terminus position in 2017–2018. Finally, we use the range of basal friction relationship exponents and calving parameter values to generate the ensemble of model simulations from 2007–2100 under three climate forcing scenarios from CMIP5 (two RCP8.5 forcings, Representative Concentration Pathway) and CMIP6 (one SSP5-8.5 forcing, Shared Socioeconomic Pathway). Our simulations predict 5.2–8.7 mm of sea-level rise from Humboldt Glacier, significantly higher than a previous estimate (∼ 3.5 mm) and equivalent to a substantial fraction of the 40–140 mm predicted by ISMIP6 from the whole Greenland Ice Sheet. Our larger future sea-level rise prediction results from the transient calibration of our basal friction law to match the observed speedup, which requires a semi-plastic bed rheology. In many simulations, our model predicts the growth of a sizable ice shelf in the middle of the 21st century. Thus, atmospheric warming could lead to more retreat than predicted here if increased surface melt promotes hydrofracture of the ice shelf. Our data-constrained simulations of Humboldt Glacier underscore the sensitivity of model predictions of Greenland outlet glacier response to warming to choices of basal shear stress and iceberg calving parameterizations. Further, transient calibration of these parameterizations, which has not typically been performed, is necessary to reproduce observed behavior. Current estimates of future sea-level rise from the Greenland Ice Sheet could, therefore, contain significant biases.

54 ENVIRONMENTAL SCIENCES↗

Functional Requirements for the Modeling and Simulation of Advanced (Non-LWR) Reactor Mechanistic Source Term

A number of industry vendors are leading a resurgence in advanced reactor development. As the assurance of public safety from the accidental release of radionuclides to the environment is central to regulatory licensing and the reactor design process, the development of a mechanistic source term (MST) assessment has been identified by the advanced reactor industry as a foremost priority. In contrast to historic light-water reactor (LWR) source term analysis efforts, an MST attempts to realistically model the release and transport of radionuclides from the source to the environment for specific scenarios, while accounting for retention or transmutation phenomena and associated uncertainties. This work seeks to aid in the development of MST modeling and simulation tools by performing a preliminary identification of functional requirements for the major advanced reactor types.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Characterizing Turbulence at a Forest Edge: Comparing Sub-Filter Scale Turbulence Models in Simulations of Flow over a Canopy

In wildfires, atmospheric turbulence plays a major role in the transfer of turbulent kinetic energy. Understanding how turbulence feeds back into a dynamical system is important, down to the varying small scales of fuel structures (i.e. pine needles, grass). Large eddy simulations (LES) are a common way of numerically representing turbulence. The Smagorinsky model (1963) serves as one of the most studied sub-grid scale representations in LES. In this investigation, the Smagorinsky model was implemented in HIGRAD/FIRETEC, LANL’s coupled fire-atmosphere model. This study was motivated by the need to quantitatively investigate the vorticity budget equation in HIGRAD/FIRETEC. The Smagorinsky turbulent kinetic energy (TKE) was compared to FIRETEC’s 1.5-order TKE eddy-viscosity subgrid-scale model, known as the Linn turbulence model. This was done in simulations of flow over flat terrain with a homogeneous, cuboidal canopy in the center of the domain. Examinations of the modeled vertical TKE profile and turbulent statistics at the leading edge, and throughout the canopy, show that the Smagorinsky model provides comparable results to that of the original closure model posed in FIRETEC.

58 GEOSCIENCES↗

Constructing Neural Network Based Models for Simulating Dynamical Systems

Dynamical systems see widespread use in natural sciences like physics, biology, and chemistry, as well as engineering disciplines such as circuit analysis, computational fluid dynamics, and control. For simple systems, the differential equations governing the dynamics can be derived by applying fundamental physical laws. However, for more complex systems, this approach becomes exceedingly difficult. Data-driven modeling is an alternative paradigm that seeks to learn an approximation of the dynamics of a system using observations of the true system. In recent years, there has been an increased interest in applying data-driven modeling techniques to solve a wide range of problems in physics and engineering. Here this article provides a survey of the different ways to construct models of dynamical systems using neural networks. In addition to the basic overview, we review the related literature and outline the most significant challenges from numerical simulations that this modeling paradigm must overcome. Based on the reviewed literature and identified challenges, we provide a discussion on promising research areas.

97 MATHEMATICS AND COMPUTING↗

Transport and chemistry of isoprene and its oxidation products in deep convective clouds

Deep convective clouds can transport trace gases from the planetary boundary layer into the upper troposphere where subsequent chemistry may impact aerosol particle formation and growth. In this modelling study, we investigate processes that affect isoprene and its oxidation products injected into the upper troposphere by an isolated deep convective cloud in the Amazon. We run a photochemical box model with coupled cloud microphysics along hundreds of individual air parcel trajectories sampled from a cloud-resolving model simulation of a convective event. The box model simulates gas-phase chemical reactions, gas scavenging by liquid and ice hydrometeors, and turbulent dilution inside a deep convective cloud. The results illustrate the potential importance of gas uptake to anvil ice in regulating the intensity of the isoprene oxidation and associated low volatility organic vapour concentrations in the outflow. Isoprene transport and fate also depends on the abundance of lightning-generated nitrogen oxide radicals (NO x = NO + NO 2 ). If gas uptake on ice is efficient and lightning activity is low, around 30% of the boundary layer isoprene will survive to the cloud outflow after approximately one hour of transport, while all the low volatile oxidation products will be scavenged by the cloud hydrometeors. If lightning NO x is abundant and gas uptake by ice is inefficient, then all isoprene will be oxidised during transport or in the immediate outflow region, while several low volatility isoprene oxidation products will have elevated concentrations in the cloud outflow. Reducing uncertainties associated with the uptake of vapours on ice hydrometeors, especially HO 2 and oxygenated organics, is essential to improve predictions of isoprene and its oxidation products in deep convective outflows and their potential contribution to new particle formation and growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Experimental investigation of abnormal transverse flow enhancement of α particles in heavy-ion collisions

The mass dependence of the transverse flow for Z = 1–5 fragments from the collisions of 40 Ar + 27 Al, 40 Ar + 48 Ti, and 40 Ar + 58 Ni at 47 MeV/nucleon is investigated experimentally in this article. The transverse flow values are determined using the in-plane components of the fragment transverse momenta, where three conventional methods, i.e., the kinetic flow tensor method, the transverse momentum analysis method, and the azimuthal correlation method, are applied to reconstruct the reaction plane in an event-by-event basis. It is demonstrated from the comparison of the present experimental mass dependent flow measurements and the model simulations using an improved antisymmetrized molecular dynamics model that the experimentally observed abnormal α transverse flow enhancement is closely related to the reaction plane reconstruction procedure in the flow extraction. We further investigate the physical existence of the abnormal α flow behavior using a two-particle azimuthal correlation method, which allows us to provide the relative flow magnitude information with an identification of fragment charge number without the knowledge of the reaction plane differing from the three conventional methods. It is found that the relative flow magnitudes deduced from the two-particle azimuthal correlation functions with an identification of Z, with the correction for the recoil effect imposed by the momentum conservation, show a monotonically increasing trend as a function of fragment charge number, with no exception of the α flow enhancement. These results, in addition to those from the improved antisymmetrized molecular dynamics model simulations, definitely provide experimental evidences for the inexistence of the abnormal α flow behavior in the heavy-ion collisions at the present incident energy region in nature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

PYOED: AN ETENSIBLE SUITE FOR DATA ASSIMILATION AND MODEL-CONSTRAINED OPTIMAL DESIGN OF EXPERIMENTS

SF-23-005 PyOED is a highly extensible scientific package that enables developing and testing model-constrained optimal experimental design (OED) for inverse problems. Specifically, PyOED aims to be a comprehensive Python toolkit for model-constrained OED. The package targets scientists and researchers interested in understanding the details of OED formulations and approaches. It is also meant to enable researchers to experiment with standard and innovative OED technologies with a wide range of test problems (e.g., simulation models). OED, inverse problems (e.g., Bayesian inversion), and data assimilation (DA) are closely related research fields, and their formulations overlap significantly. Thus, PyOED is continuously being expanded with a plethora of Bayesian inversion, DA, and OED methods as well as new scientific simulation models, observation error models, and observation operators. These pieces are added such that they can be permuted to enable testing OED methods in various settings of varying complexities. The PyOED core is completely written in Python and utilizes the inherent object-oriented capabilities; however, PyOED is meant to be extensible rather than scalable. Specifically, PyOED is developed to ``enable rapid development and benchmarking of OED methods with minimal coding effort and to maximize code reutilization.'' PyOED will be continuously expanded with a plethora of Bayesian inversion, DA, and OED methods as well as new scientific simulation models, observation error models, and observation operators.

ATTIA, AHMEDMOHAMED↗

Next Generation Co-Molded One-Piece Automotive Parts

The purpose of this project was to determine the feasibility of co-molding Class A Sheet Molding Compound (SMC), structural SMC, and continuous fiber prepreg materials to produce a single piece co-molded automotive part, such as a hood. The combination of the three molding materials and the incorporation of selective design features (ribs, flanges, corrugations) was expected to eliminate the need for inner reinforcement panels, significantly reducing tooling costs and simplifying the manufacturing process. A multi-material solution would also result in significant weight savings. The scope of this project included the material characterization of the three materials, development of cure and flow simulation models, and validation of the models against parts molded with different combinations of the materials on an 11”x11” plaque tool with rib features. The intent of this project was to apply the learnings obtained from co-molding a part with simplified geometry to a Phase 2 project that would produce a single piece hood, co-molded with the same materials. Resins from INEOS Composites were provided to IDI to produce SMC and continuous fiber prepregs. Purdue University and INEOS Composites characterized the rheological and curing behavior of the different materials as well as the mechanical properties of the co-molded parts. This data was used by Purdue University to create simulation models. Models were created to predict both flow patterns and predict mechanical properties of different laminate constructions in and around the ribs. Michigan State University - Corktown validated Purdue’s models by co-molding the three materials in different combinations on a tool containing rib features provided by Century Tool. The co-molded parts were evaluated against the simulation models by Purdue, Corktown and INEOS. The project team demonstrated the following: • The ability to obtain a cohesive co-molded structure made up of Class A SMC, Structural SMC, and continuous fiber prepreg. • The ability to obtain a co-molded part with a Class A surface • Modeling of flow and fiber orientation • Modeling to predict mechanical properties of multi-material co-molded structures The predicted flow behavior and fiber orientation from simulations were then compared with the molded samples. Exact local orientation state was difficult to compare between microscopy and flow simulation, but captured general trends. Multi-material flow behavior was generally modeled well with SMC materials, but the introduction of woven material sheets requires further model development. Purdue compared the predicted versus actual mechanical properties, and INEOS Composites evaluated the surface appearance of unpainted and painted co-molded parts. The models developed by Purdue demonstrated that the mechanical properties can be predicted for parts with varying material configurations. The resulting models can be applied to future co-molded part design, tooling design, and molding conditions.

36 MATERIALS SCIENCE↗

A statistical and simulation-informed model for estimating permeability from pore size distribution in saturated geomaterials

Accurate permeability estimation is essential across subsurface engineering applications but remains challenging due to the complex pore structures of natural geomaterials. Traditional empirical methods and simplified theoretical models often inadequately capture the role of pore size distribution and connectivity. Here, this study develops a statistical and simulation-informed permeability model that collapses pore-scale complexity into a compact scaling of the form k = αϕμ d 2 , where ϕ is porosity, μ d is mean pore size, and α is a weakly varying coefficient. By combining pore network simulations with statistical analysis of unimodal and bimodal pore size distributions, we identify three key findings: (i) permeability is much more sensitive to mean pore size than to porosity; (ii) across extensive datasets, the ratio σ d /μ d (standard deviation to mean) clusters around a characteristic value ∼0.4, allowing the effects of the full pore size distribution to be represented by μ d and a narrowly varying α ≈ 0.05; and (iii) for bimodal systems, there exists a critical fraction of small pores ∼0.78 above which flow becomes small-pore dominated, enabling the definition of an effective flow-controlling pore population and facilitating simplified permeability estimation for such systems. The resulting model, which requires only porosity and a representative mean pore size as inputs, is validated against comprehensive experimental datasets (>1700 samples) spanning diverse soils and rocks and achieves good predictive accuracy. Overall, this work provides a physically grounded yet practically simple permeability estimator suitable for subsurface engineering, environmental protection, and resource management applications.

Permeability↗

INL Report: Multiphysics Modeling and Simulation of Deimos, an Advanced Reactor Experiment

When designing a novel reactor, nuclear experiments are essential to validate the predictive capability of modeling/simulation tools and to justify the investment of a full-scale prototype. Being able to accurately predict temperature reactivity coefficients is of high importance to reactor designers as it impacts the safety and performance of the system. Deimos is a proposed graphite-moderated, beryllium-reflected, high assay low-enriched uranium (HALEU) tri-structural isotropic (TRISO) fueled experiment for NCERC. Deimos is a valuable experiment for validating the predictive performance of modeling and simulation tools since it comprises a relatively thermal energy spectrum with 84% thermal neutrons causing fission, 15% epithermal neutrons causing fission, and 1% fast neutrons causing fission. Additionally, by electrically heating the experiment, reactivity can be validated at various temperatures. Deimos will serve as a testbed for future advanced reactor concepts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Assessment of Modeling and Simulation Technical Gaps in Safety Analysis of High Burnup Accident-Tolerant Fuels

The United States nuclear industry is facing a strong challenge to maintain regulatory-required levels of safety while ensuring economic competitiveness to stay in business. Safety remains a key parameter for all aspects related to the operation of light water reactor (LWR) nuclear power plants (NPPs), and it can be achieved more economically by using a risk-informed ecosystem, such as that being developed by the Risk-Informed Systems Analysis (RISA) Pathway under the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program. The LWRS Program is promoting a wide range of research and development activities to maximize both the safety and economically efficient performance of NPPs through improved scientific understanding, especially given that many plants are considering second license renewal. The RISA Pathway has two main goals: The deployment of methodologies and technologies that enable better representation of safety margins and the factors that contribute to cost and safety, and; The development of advanced applications that enable cost-effective plant operation. As part of the RISA Pathway, the Enhanced Resilient Plant (ERP) project refers to an NPP where safety is improved by implementing various measures, such as accident-tolerant fuels (ATF), diverse and flexible coping strategy (FLEX), enhancements to plant components and systems, incorporation of augmented or new passive cooling systems, and utilization of advanced battery technologies. The objective of the ERP research is to use novel methods and computational tools to enhance existing reactors’ safety while reducing operational costs. Many U.S. utilities are targeting implementation of ATFs instead of traditional fuel in the near future since ATFs offer benefits in terms of improved performance and cost savings. The robust properties of ATF make it possible to extend the refueling cycle from 18 to 24 months in addition to the opportunity to use less of fuel. Extensive safety assessments are required to support regulatory requirements and obtain the approvals to use ATFs and the ERP project support the industry by developing novel effective methodologies for safety evaluations. In this project, the technical gaps in the modeling and simulation of the high burnup (HBU) ATF were assessed in terms of the fuel cladding behavior during the postulated accident events. The issues were identified in modeling the cladding deformation, the hydrodynamic change due to cladding deformation and the critical heat flux (CHF). The RELAP5-3D cladding deformation model was assessed by multiple verification tests and validation with the instrumented fuel assembly (IFA) experiment.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Physics guided machine learning for multi-material decomposition of tissues from dual-energy CT scans of simulated breast models with calcifications

We introduce a physics guided data-driven method for image-based multi-material decomposition for dual-energy computed tomography (CT) scans. The method is demonstrated for CT scans of virtual human phantoms containing more than two types of tissues. The method is a physics-driven supervised learning technique. We take advantage of the mass attenuation coefficient of dense materials compared to that of muscle tissues to perform a preliminary extraction of the dense material from the images using unsupervised methods. We then perform supervised deep learning on the images processed by the extracted dense material to obtain the final multi-material tissue map. The method is demonstrated on simulated breast models with calcifications as the dense material placed amongst the muscle tissues. The physics-guided machine learning method accurately decomposes the various tissues from input images, achieving a normalized root-mean-squared error of 2.75%.

Gopalakrishnan Meena, Murali↗

COMSOL Models and Simulation Results for Closed-Loop Geothermal Systems with Thermal Enhancements

The Closed-Loop Geothermal Working Group and the National Renewable Energy Laboratory (NREL) have studied the performance of disc-shaped and linear thermal enhancements (conductive material introduced around a wellbore) in closed-loop geothermal systems. COMSOL models were developed to investigate the increase in heat production in systems with thermal enhancements compared to those without, across a range of scenarios. This dataset includes two example COMSOL models, a summary of the simulation results, and a link to an accompanying paper. Studied are idealized versions of two thermal enhancement designs: (1) existing or newly created fractures surrounding the wellbore, filled with highly conductive material, and (2) a 'fishbone structure,' where short wellbores are drilled radially outward from the main wellbore and filled with highly conductive material.

15 GEOTHERMAL ENERGY↗

Plant-specific Model and Data Analysis using Dynamic Security Modeling and Simulation

The requirements for U.S. nuclear power plants to maintain a large on-site physical security force contribute to their high operational costs. The cost of maintaining the current physical security posture is approximately 10% of the overall operation and maintenance budget for commercial nuclear power plants. The goal of the Light Water Reactor Sustainability (LWRS) program’s physical security pathway is to develop tools, methods, and technologies and provide the technical basis for an optimized physical security posture. The conservatisms built into current security postures may be analyzed and minimized in order to reduce security costs while still ensuring adequate security and operational safety. The research performed at Idaho National Laboratory within LWRS program’s physical security pathway has successfully developed a dynamic force-on-force modeling framework using various computer simulation tools and integrating them with the dynamic assessment Event Modeling Risk Assessment using Linked Diagrams (EMRALD) tool. This document provides an update on the progress in applying a dynamic computational framework that links results from a commercially available force-on-force simulation tool, a commercially available thermal-hydraulic tool, and EMRALD to an operating commercial nuclear power plant. This report is only a summary of the progress and does not contain specific modeling results as those contain sensitive security information. This process of including plant procedures and multiple analysis results is being called Modeling and Analysis for Safety Security using Dynamic EMRALD Framework or MASS-DEF. Previous reports described how a user could integrate their plant-specific force-on-force models with the dynamic simulation tool EMRALD, model operator actions, integrate with probabilistic risk assessment tools, such as CAFTA (Computer Aided Fault Tree Analysis System) or SAPHIRE (Systems Analysis Programs for Hands-on Integrated Reliability Evaluations), and with thermal-hydraulic tools, such as RELAP-5. Previous reports applied various combinations of available simulations codes with EMRALD using generic plant models to demonstrate how to perform the analysis. This report documents the results of applying the dynamic computational framework to an actual nuclear facility using their security scenarios and timelines. This report does not contain any plant's sensitive information and/or Safeguards Information. The purpose of this study was to verify that results achieved using generic models are similar to actual plant results and to refine our guidance on the use of the framework. This assessment enables further analysis, such as what-if scenarios and staff-reduction evaluation, thereby optimizing physical security at plants.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Thermal-Hydraulic-Mechanical Modeling and Simulation of Sodium-Potassium–Cooled MARVEL Microreactor Core

The U.S. Department of Energy's Microreactor Program, with Idaho National Laboratory's development of a nuclear microreactor applications test bed named MARVEL, aims to support R&D for the deployment of small, transportable reactors across civilian, industrial, and defense sectors. The MARVEL microreactor, an 85-kWth thermal fission reactor, incorporates TRIGA nuclear fuel and a sodium-potassium eutectic as its primary coolant, designed for safety and efficiency, with natural circulation eliminating the risk of critical heat flux conditions. The reliance on natural circulation for primary cooling means the reactor avoids using fuel spacers to minimize core pressure drop, which could disrupt the primary coolant's natural flow. However, the reactor core’s tight P/D ratio of 1.05, in the absence of fuel spacers, could pose a risk of fuel rod contact and increased peak cladding temperatures. To ensure the reactor safety, this study conducted computational modeling and simulations to investigate the reactor's thermal-hydraulic-mechanical characteristics, including the reactor core heat transfer coefficients, the potential for rod-to-rod contact, and assessed its impact on peak cladding temperature and overall reactor safety. The computational analyses of the MARVEL microreactor core revealed that the thermal deformation of fuel rods under worst-case scenario may lead to the fuel rod contact, but the peak cladding temperatures will remain significantly lower than the safety criteria, ensuring the safety operation reactor without fuel spacers under normal operating conditions.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗