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At least 1,243 records · Page 69

Modeling diurnal and annual ethylene generation from solar-driven electrochemical CO 2 reduction devices

Integrated solar fuels devices for CO 2 reduction (CO 2 R) are a promising technology class towards reducing carbon emissions. Designing integrated CO 2 R solar fuels devices requires careful co-design of electrochemical and photovoltaic components as well as consideration of the diurnal and seasonal effects of solar irradiance, temperature, and other meteorological factors expected for ‘on-sun’ deployment. Using a photovoltaic-electrochemical (PV-EC) platform, we developed a temperature and potential-dependent diurnal and annual model using experimentally-determined CO 2 R performance of Cu-based electrocatalysts, local meteorological data from the National Solar Radiation Database (NSRD), and modeled performance of commercial c-Si PVs. Here we simulated gaseous diurnal product outputs with and without the effects of ambient temperature. From these outputs, we observed seasonal variation in gaseous product generation, with up to two-fold increases in ethylene productivity between the Winter and Summer, analyzed the consequences of dynamic cloud coverage, and identified periods where device cooling/heating mechanisms could be implemented to maximize ethylene generation. Finally, we modeled the annual ethylene generation for a scaled 1 MW solar farm at three different locations (Beijing, CN; Sydney, AUS; Barstow, CA) to determine the consequences of local meteorological climates on PV-EC CO 2 R product output, recording a maximum ethylene output of 18.5 tonne per year at Barstow. Overall, this model presents a critical tool for streamlining the translation of experimental solar-driven electrochemical research to real-world implementation.

14 SOLAR ENERGY↗

Towards a Comparative Assessment of Data-Driven Process Models in Health Information Technology

Process mining for conformance analysis focuses on comparing a reference process model against a data-driven process model that is generated via log files from information technology systems. While this approach is helpful when there is an existing process model in an organization, it leaves the question of what to do in the absence of a complete reference process model unanswered. In this paper, we present a comparative assessment approach that combines process mining, process mapping for dimensionality reduction, and statistical analysis. Our goal is to find similarities and dissimilarities in data-driven process models among U.S. Veterans Health Administration (VHA) facilities to assess process conformance among different healthcare facilities, which can help assess the standardization of care. We illustrate our approach by applying it to two clinical radiology order process models generated by two similar facilities. Our results demonstrate statistical similarities in the standardization of care among those two facilities.

Klasky, Hilda↗

An Improved Energy Deposition Model in MPACT and Explicit Heat Generation Coupling with CTF

The default energy deposition model in the CASL neutronics code MPACT assumes all fission energy is deposited locally in fuel rods. Furthermore, equilibrium delayed energy release is assumed for both steady-state and transient calculations. These approximations limit the accurate representation of the heat generation distribution in space and its variations over time, which are essential for power distribution and thermal-hydraulic coupling calculations. In this paper, an improved energy deposition model is presented in both the spatial and time domains. Spatially, the energy deposition through fission, neutron capture, and slowing-down reactions are explicitly modeled to account for the heat generation from all regions of a reactor core, and a gamma smearing scheme is developed that utilizes the gamma sources from neutron fission and capture. In the time domain, the delayed energy release is modeled by solving an additional equation of delayed heat emitters, similar to the equation of delayed neutron precursors.To allow the explicit heat generation coupling, the interfaces between MPACT and CTF were updated to transfer separate heat sources for different material regions (fuel, clad, moderator and guide tube). The results show that the distributions of the energy deposition between MPACT and MCNP agree very well for various 2-D assembly and quarter-core problems without TH feedback. The MPACT/CTF coupled calculation for the hot full power quarter-core case exhibited a reduced peak pin power by 2.3% and a reduced peak fuel centerline temperature by 17 K when using the explicit energy deposition and heat transfer. The new model also shows a maximum 100 pcm keff effect on assembly depletion problems and an increased overall energy release by 7% in a PWR reactivity-initiated accident (RIA) problem.

Liu, Yuxuan↗

Modeling Diurnal and Annual Ethylene Generation from Solar-Driven Electrochemical CO 2 Reduction Devices

Integrated solar fuels devices for CO 2 reduction (CO 2 R) are a promising technology class towards achieving net-negative carbon emissions. Designing integrated CO 2 R solar fuels devices requires careful co-design of electrochemical and photovoltaic components as well as consideration of the diurnal and seasonal effects of solar irradiance, temperature, and other meteorological factors expected for ‘on-sun’ deployment. Here, using a photovoltaic-electrochemical (PV-EC) platform, we developed a temperature and potential-dependent diurnal and annual model using experimental CO 2 R performance of Cu-based electrocatalysts, local meteorological data from the National Solar Radiation Database (NSRD), and modeled performance of commercial c-Si PVs. We simulated diurnal product outputs with and without the effects of ambient temperature to determine gaseous product temperature sensitivity. From these outputs, we observed seasonal variation in gaseous product generation, with up to two-fold increases in ethylene productivity between the Winter and Summer, analyzed the consequences of dynamic cloud coverage, and identified periods where device cooling/heating mechanisms could be implemented to maximize ethylene generation. Finally, we modeled the annual ethylene generation for a scaled 1 MW solar farm at three different locations (Beijing, CN; Sydney, AUS; Barstow, CA) to determine the consequences of local meteorological climates on PV-EC CO 2 R product output, recording a maximum ethylene output of 18.5 tonne/yr at Barstow. Overall, this model presents a critical tool for streamlining the translation of experimental solar-driven electrochemical research to real-world implementation.

Yap, Kyra M. K.↗

Validation of Community Models: 2. Development of a Baseline, Using the Wang-Sheeley-Arge Model

This paper is the second in a series providing independent validation of community models of the outer corona and inner heliosphere. Here I present a comprehensive validation of the Wang-Sheeley-Arge (WSA) model. These results will serve as a baseline against which to compare the next generation of comparable forecasting models. The WSA model is used by a number of agencies to predict Solar wind conditions at Earth up to 4 days into the future. Given its importance to both the research and forecasting communities, it is essential that its performance be measured systematically and independently. I offer just such an independent and systematic validation. I report skill scores for the model's predictions of wind speed and interplanetary magnetic field (IMF) polarity for a large set of Carrington rotations. The model was run in all its routinely used configurations. It ingests synoptic line of sight magnetograms. For this study I generated model results for monthly magnetograms from multiple observatories, spanning the Carrington rotation range from 1650 to 2074. I compare the influence of the different magnetogram sources and performance at quiet and active times. I also consider the ability of the WSA model to forecast both sharp transitions in wind speed from slow to fast wind and reversals in the polarity of the radial component of the IMF. These results will serve as a baseline against which to compare future versions of the model as well as the current and future generation of magnetohydrodynamic models under development for forecasting use.

MacNeice, Peter↗

Persistence Characteristics of Wind-Tunnel Pressure Signatures From Two Similar Models

Pressure signatures generated by two sonic-boom wind-tunnel models and measured at Mach 2 are presented, analyzed, and discussed. The two wind-tunnel models differed in length and span by a factor of fourteen, but were similar in wing-body planform shape. The geometry of the larger model had been low-boom tailored to generate a flat top ground pressure signature, and the nacelles-off pressure signatures from this model became more flattop in shape as the model-probe separation distances increased from 0.94 to 4.4 span lengths. The geometry of the smaller model had not been low-boom tailored, yet its measured pressure signatures had non-N-wave shapes that persisted as model-probe separation distances increased from 26.0 to 104.2 span lengths. Since the overall planforms of the two wind-tunnel models were so similar, it was concluded that the shape-persistence trends in the pressure signatures of the smaller, non-low-boom tailored model would also be present at very large distances in the pressure signatures of the larger, low-boom-tailored model.

Mack, Robert J.↗

A Novel Algorithm for CAD to CSG Conversion in McCAD

Modeling and simulation lie at the heart of the design process of any nuclear application. An accurate representation of the radiation environment ensures not only the feasibility of new technologies, but it also aids in operation, maintenance, and even decommissioning. With increasingly complex designs, high-fidelity models have become a necessity for design maturity. McCAD has been under development for many years at Karlsruhe Institute of Technology (KIT) to facilitate the process of generating suitable models for nuclear analyses. In this paper, an overview of the major advances in the new version of the code is presented. A novel conversion algorithm has proven to be robust in significantly reducing the processing time to generate radiation transport models, making it easier to iterate on design details. A first-of-a-kind capability to generate hierarchical void cells is also discussed with preliminary analysis showing performance gains for particle tracking.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Modeling gas migration through clay-based buffer material using coupled multiphase fluid flow and geomechanics with stress-dependent gas permeability

A model for gas migration through clay-based buffer material is developed for modeling gas generation and migration associated with deep geologic nuclear waste disposal. The model is based on a multiphase fluid flow and geomechanics simulator that is adapted to consider enhanced gas flow when gas pressure is high enough to approach the confining stress magnitude. A key feature in the model is a direct coupling between gas permeability and stress, through a non-linear stress-dependent permeability function. The model was first tested and calibrated by modelling two different laboratory gas migration tests on Wyoming (MX-80) bentonite samples. The calibrated model was then applied to model gas migration through a bentonite buffer of a large-scale gas injection test (Lasgit) conducted at the Äspö Hard Rock Laboratory in Sweden. Observed preferential gas migration along interfaces (between compacted blocks and along the canister surface) required explicit representation of such interfaces in the model. The model with the stress-dependent gas permeability accurately captured observed experimental responses in terms of gas breakthrough time, peak gas pressure, and cumulative gas flow rates. The calibrated model was finally applied to simulate migration of hydrogen gas generated within a breached nuclear waste canister over 10,000 years, involving migration of much larger gas volumes. For the considered gas generation rate and host rock properties, the generated gas could migrate through the bentonite buffer and released into the surrounding host rock at a maximum gas pressure somewhat higher than the initial total stress, though a significant amount of hydrogen remained within the buffer. This modelling sets the stage for further detailed analysis of the impact of hydrogen gas generation on the long-term performance of nuclear waste repositories.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Modeling of Hidden Structures Using Sparse Chemical Shift Data from NMR Relaxation Dispersion

NMR relaxation dispersion measurements report on conformational changes occurring on the μs-ms timescale. Chemical shift information derived from relaxation dispersion can be used to generate structural models of weakly populated alternative conformational states. Current methods to obtain such models rely on determining the signs of chemical shift changes between the conformational states, which are difficult to obtain in many situations. Here, we use a “sample and select” method to generate relevant structural models of alternative conformations of the C-terminal-associated region of Escherichia coli dihydrofolate reductase (DHFR), using only unsigned chemical shift changes for backbone amides and carbonyls ( 1 H, 15 N, and 13 C'). We find that CS-Rosetta sampling with unsigned chemical shift changes generates a diversity of structures that are sufficient to characterize a minor conformational state of the C-terminal region of DHFR. The excited state differs from the ground state by a change in secondary structure, consistent with previous predictions from chemical shift hypersurfaces and validated by the x-ray structure of a partially humanized mutant of E. coli DHFR (N23PP/G51PEKN). The results demonstrate that the combination of fragment modeling with sparse chemical shift data can determine the structure of an alternative conformation of DHFR sampled on the μs-ms timescale. Such methods will be useful for characterizing alternative states, which can potentially be used for in silico drug screening, as well as contributing to understanding the role of minor states in biology and molecular evolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Energy Prediction of the Chicago Metropolitan Area Using Distributed Transportation MBSE Framework

Energy consumption impact of vehicle powertrain is traditionally assessed using standard and regulatory drive cycles. In this paper, energy consumption is determined by studying all the trips occurring in the Chicago Metropolitan Area in a 24 hour period. The data is generated by combining Polaris, an agent based traffic flow model with SVTrip, a stochastic model that generates 1 Hz vehicle speed profiles and Autonomie, a detailed vehicle level modeling tool used to predict fuel consumption. Different scenarios are constructed to define trips for different timeframes and assumptions. Vehicle fleet distribution, vehicle technologies and automation levels are applied to represent an appropriate vehicle fleet for each scenario. Analysis of energy consumption is then discussed with a particular emphasis on the impact of powertrain technology and vehicle types.

Autonomie↗

SMART Structures User's Guide - Version 3.0

Version 3.0 of the Solid Modeling Aerospace Research Tool (SMART Structures) is used to generate structural models for conceptual and preliminary-level aerospace designs. Features include the generation of structural elements for wings and fuselages, the integration of wing and fuselage structural assemblies, and the integration of fuselage and tail structural assemblies. The highly interactive nature of this software allows the structural engineer to move quickly from a geometry that defines a vehicle's external shape to one that has both external components and internal components which may include ribs, spars, longerons, variable depth ringframes, a floor, a keel, and fuel tanks. The geometry that is output is consistent with FEA requirements and includes integrated wing and empennage carry-through and frame attachments. This report provides a comprehensive description of SMART Structures and how to use it.

Spangler, Jan L.↗

Crystal structure prediction with host-guided inpainting generation and foundation potentials

Unconditional crystal structure generation with diffusion models faces challenges in identifying symmetric crystals as the unit cell size increases. Here, we present the crystal host-guided generation (CHGGen) framework to address this challenge through conditional generation using an inpainting method, which optimizes a fraction of atomic positions within a predefined and symmetrized host structure to improve the success rate for symmetric structure generation. By integrating inpainting structure generation with a foundation potential for structure optimization, we demonstrate the method on the ZnS–P 2 S 5 and Li–Si chemical systems, where the inpainting method generates a higher fraction of symmetric structures than unconditional generation. The practical significance of CHGGen extends to enabling the structural modification of crystal structures, particularly for systems with partial occupancy or intercalation chemistry. The inpainting method also allows for seamless integration with other generative models, providing a versatile framework for accelerating materials discovery.

Zhong, Peichen [University of California, Berkeley↗

The Use of Human Modeling of EVA Tasks as a Systems Engineering Tool

Computer-generated human models have been used in aerospace design for a decade. They have come to be highly reliable for worksite analysis of certain types of EVA tasks. In many design environments, this analysis comes after the structural design is largely complete. However, the use of these models as a development tool is gaining acceptance within organizations that practice good systems engineering processes. The design of the United States Propulsion Module for the International Space Station provides an example of this application. The Propulsion Module will provide augmentation to the propulsion capability supplied by the Russian Service Module Zvezda. It is a late addition to the set of modules provided by the United States to the ISS Program, and as a result, faces design challenges that result from the level of immaturity of its integration into the Station. Among these are heat dissipation and physical envelopes. Since the rest of the Station was designed to maximize the use of the cooling system, little margin is available for the addition of another module. The Propulsion Module will attach at the forward end of the Station, and will be between the Orbiter and the rest of ISS. Since cargo must be removed from the Payload Bay and transferred to Station by the Canadarm, there is a potential for protrusions from the module, such as thruster booms, to interfere with robotic operations. These and similar engineering issues must be addressed as part of the development. In the implementation of good system design, all design solutions should be analyzed for compatibility with all affected subsystems. Human modeling has been used in this project to provide rapid input to system trades of design concepts. For example, the placement of radiators and avionics components for optimization of heat dissipation had to be examined for feasibility of EVA translation paths and worksite development. Likewise, the location of and mechanism for the retraction of thruster booms was partly driven by available Orbiter, robotic arm, and other module envelopes; worksite analysis was required for early assessment of task success. Since these trade studies included the EVA analysis as part of the decision criteria, the design had a high degree of assurance of EVA supportability from the outset. This approach contributes greatly to mission success.

Dischinger, H. Charles, Jr.↗

Computational Modeling of Meteor-Generated Ground Pressure Signatures

We present a thorough validation of a computational approach to predict infrasonic signatures of centimeter-sized meteoroids. We assume that the energy deposition along the meteor trail is dominated by atmospheric drag and simulate the steady, inviscid flow of air in thermochemical equilibrium to compute the meteoroid's near-body pressure signature. This signature is then propagated through a stratified and windy atmosphere to the ground using a methodology adapted from aircraft sonic-boom analysis. An assessment of the numerical accuracy of the near field and the far field solver is presented. The results show that when the source of the signature is the cylindrical Mach-cone, the simulations closely match the observations. The prediction of the shock rise-time, the zero-peak amplitude of the waveform, and the duration of the positive pressure phase are consistently within 10% of the measurements. Uncertainty in the shape of the meteoroid results in a poorer prediction of the trailing part of the waveform. Overall, our results independently verify energy deposition estimates deduced from optical observations.

Computational↗

TEAMS Model Analyzer

The TEAMS model analyzer is a supporting tool developed to work with models created with TEAMS (Testability, Engineering, and Maintenance System), which was developed by QSI. In an effort to reduce the time spent in the manual process that each TEAMS modeler must perform in the preparation of reporting for model reviews, a new tool has been developed as an aid to models developed in TEAMS. The software allows for the viewing, reporting, and checking of TEAMS models that are checked into the TEAMS model database. The software allows the user to selectively model in a hierarchical tree outline view that displays the components, failure modes, and ports. The reporting features allow the user to quickly gather statistics about the model, and generate an input/output report pertaining to all of the components. Rules can be automatically validated against the model, with a report generated containing resulting inconsistencies. In addition to reducing manual effort, this software also provides an automated process framework for the Verification and Validation (V&V) effort that will follow development of these models. The aid of such an automated tool would have a significant impact on the V&V process.

Tijidjian, Raffi P.↗

Machine-learning-based, online estimation of ceramic’s microstructure upon the laser spot brightness during laser sintering

The ceramic microstructure strongly influences its properties. During manufacturing, the online monitoring of microstructure is critical to ensure the desired material properties. So far, the microstructure on the relevant scale is usually characterized offline using scanning electron microscopy (SEM), which is time and cost-consuming. In this work, we demonstrate a cost-effective, machine learning (ML)-based approach to simulate the SEM micrographs in real-time from the laser spot brightness. We experimentally observed a strong correlation between the laser spot brightness and the corresponding microstructure at the exact locations. The brightness values obtained from thermal emission images and the corresponding SEM micrographs were used in the training datasets. The ML algorithm was a style-based conditional generative adversarial network (CGAN). After training, the ML model could generate high-fidelity microstructure images within 0.1 seconds based on in-situ captured brightness at the laser sintering spot. We used the average grain sizes as the metric to evaluate the accuracy of the ML-predicted micrographs. Here, the ML-predicted microstructures were in good agreement, with less than 5% in difference from the real SEM images. In conclusion, we demonstrate the cost-effective, online microstructure estimation during laser sintering with a simple setup (a camera, a regular computer, and the ML model).

08 HYDROGEN↗

A semantics-driven framework to enable demand flexibility control applications in real buildings

Decarbonising and digitalising the energy sector requires scalable and interoperable Demand Flexibility (DF) applications. Semantic models are promising technologies for achieving these goals, but existing studies focused on DF applications exhibit limitations. These include dependence on bespoke ontologies, lack of computational methods to generate semantic models, ineffective temporal data management and absence of platforms that use these models to easily develop, configure and deploy controls in real buildings. This paper introduces a semantics-driven framework to enable DF control applications in real buildings. The framework supports the generation of semantic models that adhere to Brick and SAREF while using metadata from Building Information Models (BIM) and Building Automation Systems (BAS). The work also introduces a web platform that leverages these models and an actor and microservices architecture to streamline the development, configuration and deployment of DF controls. The paper demonstrates the framework through a case study, illustrating its ability to integrate diverse data sources, execute DF actuation in a real building, and promote modularity for easy reuse, extension, and customisation of applications. The paper also discusses the alignment between Brick and SAREF, the value of leveraging BIM data sources, and the framework's benefits over existing approaches, demonstrating a 75% reduction in effort for developing, configuring, and deploying building controls.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Composite Analysis Solid Waste Release Data Reduction of Activity Flux from Waste Sites to the Vadose Zone for Baseline Assessment

This environmental calculation file (ECF) describes the data reduction methodology for the solid waste release datasets generated by the Composite Analysis Solid Waste Release (CASWR) model (CP-62766, Model Package Report: Composite Analysis Solid Waste Release Model [CASWR Model]) and documents the resulting reduced datasets for the updated Composite Analysis (CA) baseline assessment. This ECF is in support of the updated Hanford Site CA. The purpose of the updated Hanford Site CA is to provide an estimate of the cumulative radiological impacts from active and planned low-level radioactive waste disposals and other potentially interacting radioactive waste disposal sources that will remain following Hanford Site closure. The vadose zone modeling activities associated with the CA includes solid waste forms as contaminant sources. To support the modeling of solid waste transport from the vadose zone to the groundwater at the Hanford Site, the CASWR model was designed to generate deterministic radionuclide release rates for the Hanford Site Central Plateau solid waste disposal sites. The complete CASWR model-generated dataset for the CA Baseline Assessment consists of 2,378,831 sets of time and release rates (1,073,869 sets for the 200 East Area and 1,304,962 sets for the 200 West Area), representing a course of the simulation from year 1953 to year 12,069, 16 radiological contaminants of potential concern (COPCs), and 237 solid waste sources as documented in ECFHANFORD- 19-0112, Solid Waste Release Calculations for the Composite Analysis Baseline Assessment. For several of the STOMP vadose zone models, the number of release rate data pairs required for release at all waste sites would exceed the limitations imposed by the STOMP modelling software package used to simulate contaminant transport through the vadose zone. As a result, a data reduction of the CASWR dataset is required prior to its use as a source input for the CA vadose zone modeling activities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗