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At least 1,747 records · Page 97

Performance of today’s dual energy CT and future multi energy CT in virtual non-contrast imaging and in iodine quantification: A simulation study

Purpose: To study the performance of different dual energy computed tomography (DECT) techniques, which are available today, and future multi energy CT (MECT) employing novel photon counting detectors in an image-based material decomposition task. Methods: The material decomposition performance of different energy-resolved CT acquisition techniques is assessed and compared in a simulation study of virtual non-contrast imaging and iodine quantification. The material-specific images are obtained via a statistically optimal image-based material decomposition. A projection-based maximum likelihood approach was used for comparison with the authors’ image-based method. The different dedicated dual energy CT techniques are simulated employing realistic noise models and x-ray spectra. The authors compare dual source DECT with fast kV switching DECT and the dual layer sandwich detector DECT approach. Subsequent scanning and a subtraction method are studied as well. Further, the authors benchmark future MECT with novel photon counting detectors in a dedicated DECT application against the performance of today’s DECT using a realistic model. Additionally, possible dual source concepts employing photon counting detectors are studied. Results: The DECT comparison study shows that dual source DECT has the best performance, followed by the fast kV switching technique and the sandwich detector approach. Comparing DECT with future MECT, the authors found noticeable material image quality improvements for an ideal photon counting detector; however, a realistic detector model with multiple energy bins predicts a performance on the level of dual source DECT at 100 kV/Sn 140 kV. Employing photon counting detectors in dual source concepts can improve the performance again above the level of a single realistic photon counting detector and also above the level of dual source DECT. Conclusions: Substantial differences in the performance of today’s DECT approaches were found for the application of virtual non-contrast and iodine imaging. Future MECT with realistic photon counting detectors currently can only perform comparably to dual source DECT at 100 kV/Sn 140 kV. Dual source concepts with photon counting detectors could be a solution to this problem, promising a better performance.

60 APPLIED LIFE SCIENCES↗

Hydration Free Energies of Polypeptides from Popular Implicit Solvent Models versus All-Atom Simulation Results Based on Molecular Quasichemical Theory

Calculating the hydration free energy of a macromolecule in all-atom simulations has long remained a challenge, necessitating the use of models wherein the effect of the solvent is captured without explicit account of solvent degrees of freedom. This situation has changed with developments in the molecular quasi-chemical theory (QCT)-an approach that enables calculation of the hydration free energy of macromolecules within all-atom simulations at the same resolution as is possible for small molecular solutes. The theory also provides a rigorous and physically transparent framework to conceptualize and model interactions in molecular solutions and thus provides a convenient framework to investigate the assumptions in implicit solvent models. In this study, we compare the results using molecular QCT versus predictions from EEF1, ABSINTH, and GB/SA implicit solvent models for polyglycine and polyalanine solutes covering a range of chain lengths and conformations. The hydration free energies or the differences in hydration free energies between conformers obtained from the implicit solvent models do not agree with explicit solvent results, with the deviations being largest for the group additive EEF1 and ABSINTH models. GB/SA does better in capturing the qualitative trends seen in explicit solvent results. Finally, analysis founded on QCT reveals the critical importance of the cooperativity of hydration that is inherent in the hydrophilic and hydrophobic contributions to hydration-physics that is not well captured in additive models but somewhat better accounted for by means of a dielectric in the GB/SA approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Coupling SCALE with DAKOTA for Axial Burnup Profiles Assessment in Burnup Credit

This paper presents a computational study that demonstrates the application of the SCALE code system in conjunction with the Design Analysis Kit for Optimization and Terascale Applications (DAKOTA) for the analysis of key factors influencing the evaluation of burnup credit (BUC) in pressurized water reactors (PWRs). The primary objective of this analysis is to characterize the model by utilizing parameterization, uncertainty quantification, and optimization studies. Using this approach, we can comprehensively assess the system and conduct informed predictive studies. This study highlights the effectiveness of the SCALE code system integrated within the DAKOTA framework in terms of efficiency and capability. With the coupling of the burnup code ORIGAMI with the CSAS or TSUNAMI-3D sequence embedded in a DAKOTA analysis, we can characterize the factors that influence the k eff of PWR 17x17 spent nuclear fuel (SNF) in the GBC-32 computational benchmark cask for the assessment of BUC in criticality safety analysis. The coupling methodology used in this study is not exclusive to BUC analysis. However, the choice to apply this methodology to the BUC problem is particularly significant because of the diverse range of aspects it encompasses in nuclear criticality safety analyses. This problem presents a unique opportunity to explore and address multiple facets of such analyses related to BUC and illustrates the capability of the SCALE code system with DAKOTA. This analysis makes use of historical reference data for the axial burnup profile, where the entire space within the bounds is considered. Both SCALE and DAKOTA are currently integrated in the Nuclear Energy Advanced Modeling Simulation (NEAMS) Workbench code system, which has a user-friendly graphical interface that simplifies the setup of simulations and configuration of input parameters as well as the visualization of simulation results.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Assessing uncertainty in the timing of energy use during cost-optimal distributed energy technology selection and sizing

This paper empirically derives uncertainty ranges in cost-optimal solar PV and storage sizing by comparing results from the REopt Lite optimization platform from metered data and a set of simulated Department of Energy Commercial Reference Building (CRB) profiles at 65 sites. We find load profile shape alone does not explain a site’s optimal configurations (i.e., PV, Storage, PV and Storage, No System). Still, load profile shape does introduce uncertainty to optimal PV and storage capacities. Across all cases where PV is part of an optimal configuration, we find the average ratio of power capacities derived from metered loads to capacities derived from CRB profiles to be 0.97 (and as high as 1463), where 1 would be a perfect match in system size. For storage, the ratio is 1.6 (and as high as 42). We also assess how, in the absence of complete metered data, a CRB profile can be selected that would be expected to yield the most similar solar PV and storage capacities. From those metrics that can be available from billing data (i.e., peak demand, monthly load totals), we find that uncertainty is most reduced by selecting the CRB’s with an annual peak occurring at the most similar time, or those with the lowest average root mean square error (RMSE) among monthly peak loads. This research can help improve the implementation and interpretation of results derived from simulated load profiles and is an important next step in advancing smart grid solutions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Evaluation and prediction of color-tunable organic light-emitting diodes based on carrier/exciton adjusting interlayer

A color tuning index (I{sub CT}) parameter for evaluating the color change capability of color-tunable organic light-emitting diodes (CT-OLEDs) was proposed and formulated. And a series of CT-OLEDs, consisting of five different carrier/exciton adjusting interlayers (C/EALs) inserted between two complementary emitting layers, were fabricated and applied to disclose the relationship between I{sub CT} and C/EALs. The result showed that the trend of electroluminescence spectra behavior in CT-OLEDs has good accordance with I{sub CT} values, indicating that the I{sub CT} parameter is feasible for the evaluation of color variation. Meanwhile, by changing energy level and C/EAL thickness, the optimized device with the widest color tuning range was based on N,N′-dicarbazolyl-3,5-benzene C/EAL, exhibiting the highest I{sub CT} value of 41.2%. Based on carrier quadratic hopping theory and exciton transfer model, two fitting I{sub CT} formulas derived from the highest occupied molecular orbital (HOMO) energy level and triplet energy level were simulated. Finally, a color tuning prediction (CTP) model was developed to deduce the I{sub CT} via C/EAL HOMO and triplet energy levels, and verified by the fabricated OLEDs with five different C/EALs. We believe that the CTP model assisted with I{sub CT} parameter will be helpful for fabricating high performance CT-OLEDs with a broad range of color tuning.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Experimental and Computational Study of Pyrogenic Carbonaceous Matter Facilitated Hydrolysis of 2,4-Dinitroanisole (DNAN)

This study investigated the reaction pathway of 2,4-dinitroanisole (DNAN) on the pyrogenic carbonaceous matter (PCM) to assess the scope and mechanism of PCM-facilitated surface hydrolysis. DNAN degradation was observed at pH 11.5 and 25 °C with a model PCM, graphite, whereas no significant decay occurred without graphite. Experiments were performed at pH 11.5 due to the lack of DNAN decay at pH below 11.0, which was consistent with previous studies. Graphite exhibited a 1.78-fold enhancement toward DNAN decay at 65 °C and pH 11.5 relative to homogeneous solution by lowering the activation energy for DNAN hydrolysis by 54.3 ± 3.9%. This is supported by our results from the computational modeling using Car–Parrinello simulations by ab initio molecular dynamics/molecular mechanics (AIMD/MM) and DFT free energy simulations, which suggest that PCM effectively lowered the reaction barriers by approximately 8 kcal mol –1 compared to a homogeneous solution. Quaternary ammonium (QA)-modified activated carbon performed the best among several PCMs by reducing DNAN half-life from 185 to 2.5 days at pH 11.5 and 25 °C while maintaining its reactivity over 10 consecutive additions of DNAN. We propose that PCM can affect the thermodynamics and kinetics of hydrolysis reactions by confining the reaction species near PCM surfaces, thus making them less accessible to solvent molecules and creating an environment with a weaker dielectric constant that favors nucleophilic substitution reactions. Nitrite formation during DNAN decay confirmed a denitration pathway, whereas demethylation, the preferred pathway in homogeneous solution, produces 2,4-dinitrophenol (DNP). Denitration catalyzed by PCM is advantageous to demethylation because nitrite is less toxic than DNAN and DNP. These findings provide critical insights for reactive adsorbent design that has broad implications for catalyst design and pollutant abatement.

2,4-dinitroanisole (DNAN)↗

Overcoming potential energy distortions in constrained internal coordinate molecular dynamics simulations

The Internal Coordinate Molecular Dynamics (ICMD) method is an attractive molecular dynamics (MD) method for studying the dynamics of bonded systems such as proteins and polymers. It offers a simple venue for coarsening the dynamics model of a system at multiple hierarchical levels. For example, large scale protein dynamics can be studied using torsional dynamics, where large domains or helical structures can be treated as rigid bodies and the loops connecting them as flexible torsions. ICMD with such a dynamic model of the protein, combined with enhanced conformational sampling method such as temperature replica exchange, allows the sampling of large scale domain motion involving high energy barrier transitions. Once these large scale conformational transitions are sampled, all-torsion, or even all-atom, MD simulations can be carried out for the low energy conformations sampled via coarse grained ICMD to calculate the energetics of distinct conformations. Such hierarchical MD simulations can be carried out with standard all-atom forcefields without the need for compromising on the accuracy of the forces. Using constraints to treat bond lengths and bond angles as rigid can, however, distort the potential energy landscape of the system and reduce the number of dihedral transitions as well as conformational sampling. We present here a two-part solution to overcome such distortions of the potential energy landscape with ICMD models. To alleviate the intrinsic distortion that stems from the reduced phase space in torsional MD, we use the Fixman compensating potential. To additionally alleviate the extrinsic distortion that arises from the coupling between the dihedral angles and bond angles within a force field, we propose a hybrid ICMD method that allows the selective relaxing of bond angles. This hybrid ICMD method bridges the gap between all-atom MD and torsional MD. We demonstrate with examples that these methods together offer a solution to eliminate the potential energy distortions encountered in constrained ICMD simulations of peptide molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Internal energy and parameters of the order-disorder phase transition in titanium monoxide TiO{sub y}

Quantum-mechanical ab initio calculations are used to simulate the free energy functions for titanium monoxide TiO{sub y}. The effect of the long-range order of the Ti{sub 5}O{sub 5} type superstructure on the internal energy of the compound is studied by the supercell method. The dependences of the configuration entropy and free energy on the long-range order parameter are determined. It is found that the order-disorder phase transition in titanium monoxide must occur in accordance with the mechanism of the first-order phase transition with a critical value of the long-range order parameter of 0.971. The calculated parameters of the phase transition are compared with the experimental data and the results obtained using the model of point charges and by calculating the Madelung energy. It is concluded that the short-range order and the phonon entropy must be taken into account in calculating the equilibrium phase diagrams for strongly nonstoichiometric compounds.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A digital computer simulation and study of a direct-energy-transfer power-conditioning system

An investigation of the behavior of the power-conditioning system as a whole is a necessity to ensure the integrity of the aggregate system in the case of space applications. An approach for conducting such an investigation is considered. A description is given of the application of a general digital analog simulator program to the study of an aggregate power-conditioning system which is being developed for use on the International Ultraviolet Explorer spacecraft. The function of the direct energy transfer system studied involves a coupling of a solar array through a main distribution bus to the spacecraft electrical loads.

Burns, W. W., III↗

Nuclear Fuel Cycle Simulator as a Means to Model a Nuclear Hybrid Energy System

With a growing concern for how greenhouse gas (GHG) emissions impact climate change, there is a clear value in minimizing reliance on fossil fuels. Fluctuating renewable energy sources continue to penetrate the grid at higher levels. One means of ensuring a reliable electricity supply, while maintaining low overall GHG emissions, is to couple a nuclear power plant to the fluctuating renewable electricity source. Nuclear hybrid energy systems (NHES) focus on combining renewable and nuclear generation with industrial processes to ensure reliable energy generation as well as profitability of the system as a whole. This paper analyzes the current state of NHES models, and suggests how a nuclear fuel cycle simulator (NFCS) could be used to quickly model a nuclear hybrid energy system to address long term policy concerns. NFCSs are used to model the nuclear fuel cycle, which consists of uranium mining, enrichment, the reactor, reprocessing, and long term storage of waste. The simulations can span over hundreds of years to demonstrate different approaches to managing costs, waste disposal, and proliferation concerns. Current NHES models, on the other hand, focus on shorter time periods, primarily on a daily to weekly scale, and answer questions surrounding feasibility and costs for both normal and extreme scenarios. First, this paper will discuss the different criterion that are important to modeling a NHES. Then, we will break down the characteristics of a NFCS, analyzing how the characteristics of NHES and the fuel cycle overlap. After discussing the current modeling approaches for NHES and NFCS, this paper will analyze the benefits of using a NFCS to model a NHES. This paper will conclude that a NFCS, if appropriately augmented to account for the dynamic aspects of a NHES, can produce a flexible, high level NHES model quickly.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Summary and Assessment of Metal Fuel Capabilities in Bison

The work described in this report was performed under funding from the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. This report is issued in satisfaction of the level 2 milestone M2MS-18IN0201012 on Release Bison with Initial Metallic Fuel Performance Capability. Metallic fuel development began in Bison a few years after light water reactor development began (~ 2009). The initial development was funded by the Advanced Fuels Campaign. With recent interest from industry, the Nuclear Regulatory Commission, and the Versatile Test Reactor program, the Nuclear Energy Modeling Simulation Program has increased funding for metallic fuel development and validation in FY18. The material models with the most mature development are binary uranium-zirconium and ternary uranium-plutonium-zirconium alloys for fuel and HT9 for cladding. The first material models were incorporated from open literature sources, which include mechanical and thermal material properties that are functions of temperature, porosity, and zirconium concentration, swelling, fission gas release, zirconium diffusion, creep, and sodium coolant channel boundary conditions. These material models have been utilized to simulate ERB-II fuel pins and the results compared to measurements. The EBR-II experiment measurements mostly consist of cladding strain and zirconium redistribution. As such, comparisons to EBR-II measurements are currently limited to these two figures of merit. Simulations and comparisons to experiment measurements have also been done for transient testing of EBR- II fuel pins in TREAT, which included temperature measurements. Preliminary comparisons between Bison calculations and experiment measurements are favorable. These comparisons have also highlighted the importance of the fuel swelling and fission gas release models on cladding strain. Also, Bison metallic fuel simulations are currently being run in support of ATR experiments and VTR exploratory design calculations. Further development and evaluation of individual material models and fuel system models are planned for FY19.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Energy Optimization of Light and Heavy-Duty Vehicle Cohorts of Mixed Connectivity, Automation and Propulsion System Capabilities via Meshed V2V-V2I and Expanded Data Sharing (Final Scientific and Technical Report)

Vehicle connectivity and automated driving technologies individually have the potential to decrease energy consumption and/or increase safety on light, medium or heavy duty vehicles to varying degrees depending on the traffic infrastructure and specific driving scenarios. Due to advances in sensing, perception and computing power, research and development emphasis in the mobility sector has shifted away from connectivity. Prior research has shown that driving automation with the absence of connectivity can in certain circumstances increase energy consumption. The effectiveness of synergizing connectivity and driving automation technologies is the focus of this work, specifically applied to vehicle cohorts of mixed composition, light and heavy duty, and powertrains ranging from all electric to conventional internal combustion engine. The project team is led by Michigan Technological University (MTU) and partnered with AVL Mobility Technologies Inc. (AVL), Borg Warner (BW), Traffic Technology Services (TTS), American Center for Mobility (ACM) and Navistar (NAV). The main thrusts for the team are to develop a micro-traffic simulation environment with specific VD&PT system attributes and CAV capabilities, 2) field a vehicle test fleet of mixed classification, propulsion and CAV capacity, 3) develop artificial intelligence (AI) and machine learning (ML) based multi-agent optimization methods for various traffic infrastructures, 4) integrate the virtual environment and the optimization methods then deploy the system as a CAV hardware in the loop (HiL) for the vehicle test fleet and 5) conduct closed track and public road testing to validate simulation and demonstrated energy and mobility improvements at multiple scales. For a cohort of mixed vehicles, the team will demonstrate a reduction of energy consumption of 10-50% at intersection, arterial roadway and limited access highway scenarios through connectivity and automation in simulation and at a closed test track. The energy reduction objectives of the project are summarized in Table 1, indicating the infrastructure and over what distances are relevant considered. Single scenario energy reductions are not relevant and thus, the research team took the approach to vary parameters associated with the infrastructure, vehicle cohort composition and dynamic behavior to generate energy consumption distributions for both unconnected and connected scenarios.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

High-Fidelity Heavy-Duty Vehicle Modeling Using Sparse Telematics Data

Heavy-duty commercial vehicles consume a significant amount of energy due to their large size and mass, directly leading to vehicle operators prioritizing energy efficiency to reduce operational costs and comply with environmental regulations. One tool that can be used for the evaluation of energy efficiency in heavy-duty vehicles is the evaluation of energy efficiency using vehicle modeling and simulation. Simulation provides a path for energy efficiency improvement by allowing rapid experimentation of different vehicle characteristics on fuel consumption without the need for costly physical prototyping. The research presented in this paper focuses on using real-world, sparsely sampled telematics data from a large fleet of heavy-duty vehicles to create high-fidelity models for simulation. Samples in the telematics dataset are collected sporadically, resulting in sparse data with an infrequent and irregular sampling rate. Captured in the dataset was geospatial information, time series measurements, and vehicle-specific metadata from a subset of 96 vehicles from varied geographic regions across North America. A series of custom algorithms was developed to process vehicle data and derive both vehicle model input parameters and representative drive cycles. Derived models provide a basis on which to simulate real-world vehicles and iterate on vehicle aerodynamics, auxiliary power loads, transmission shift schedules, and other parameters to achieve reduced fuel consumption and increase energy efficiency. Notably, these models were developed without the use of expensive field data collection, using only data collected through fleet telematics. Processed representative drive cycles are used to validate the fuel economy of derived models. The models developed through this research allow for more representative vehicle simulations with increased flexibility regarding vehicle-to-vehicle variations.

ADVANCED PROPULSION SYSTEMS↗

Peer-to-Peer Energy Trading in a Prosumer-Based Community Microgrid: A Game-Theoretic Model

This paper proposes a novel game-theoretic model for peer-to-peer (P2P) energy trading among the prosumers in a community. The buyers can adjust the energy consumption behavior based on the price and quantity of the energy offered by the sellers. There exist two separate competitions during the trading process: 1) price competition among the sellers; and 2) seller selection competition among the buyers. The price competition among the sellers is modeled as a noncooperative game. The evolutionary game theory is used to model the dynamics of the buyers for selecting sellers. Moreover, an M-leader and N-follower Stackelberg game approach is used to model the interaction between buyers and sellers. Two iterative algorithms are proposed for the implementation of the games such that an equilibrium state exists in each of the games. The proposed method is applied to a small community microgrid with photo-voltaic and energy storage systems. Simulation results show the convergence of the algorithms and the effectiveness of the proposed model to handle P2P energy trading. The results also show that P2P energy trading provides significant financial and technical benefits to the community, and it is emerging as an alternative to cost-intensive energy storage systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Impact of Installation Faults on Heat Pump Performance

Numerous studies and surveys indicate that typically-installed HVAC equipment operate inefficiently and waste considerable energy due to varied installation errors (faults) such as improper refrigerant charge, incorrect airflow, oversized equipment, and leaky ducts. This article summarizes the results of a large United States (U.S.) experimental/analytical study (U.S. contribution to IEA HPP Annex 36) of the impact that different faults have on the performance of an air-source heat pump (ASHP) in a typical U.S. single-family house. It combines building effects, equipment effects, and climate effects in an evaluation of the faults impact on seasonal energy consumption through simulations of the house/ASHP pump system.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Effects of high energy photon emissions in laser generated ultra-relativistic plasmas: Real-time synchrotron simulations

We model the emission of high energy photons due to relativistic charged particle motion in intense laser-plasma interactions. This is done within a particle-in-cell code, for which high frequency radiation normally cannot be resolved due to finite time steps and grid size. A simple expression for the synchrotron radiation spectra is used together with a Monte-Carlo method for the emittance. We extend previous work by allowing for arbitrary fields, considering the particles to be in instantaneous circular motion due to an effective magnetic field. Furthermore, we implement noise reduction techniques and present validity estimates of the method. Finally, we perform a rigorous comparison to the mechanism of radiation reaction, and find the emitted energy to be in excellent agreement with the losses calculated using radiation reaction.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Status Assessment of the PROTEUS-ORIGEN Coupling

As part of the Nuclear Energy Advanced Modeling and Simulation (NEAMS) Campaign of the U.S. Department of Energy, Office of Nuclear Energy, an initiative was started to provide time dependent isotopic modeling capabilities to the PROTEUS neutronics module of the Simulation based High-efficiency Advanced Reactor Prototyping (SHARP) toolkit. This capability is to be provided through a coupling with the Oak Ridge Isotope Generation (ORIGEN) code, which is part of the SCALE code package developed and maintained at Oak Ridge National Laboratory. This development has been a joint effort between the developers of PROTEUS at Argonne National Laboratory (ANL) and Oak Ridge National Laboratory (ORNL).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Characterization of Gulf Stream energy resources: A 30-year high-resolution simulation study

The strength and proximity of the Gulf Stream (GS) along the U.S. coast offers opportunities for marine energy extraction. Leveraging high-resolution (up to 400 m) long-term (30-year) hindcasts based on an unstructured grid model, this study characterizes the energy potential of the GS in two viable locations: the Florida Straits (FS) and Cape Hatteras (CH). Results reveal distinct characteristics in the kinetic energy flux (KEF) and kinetic energy density (KED) for the two regions. The 30-year mean KEF at CH is 27.50 GW, surpassing the 19.74 GW estimated for the FS, which is attributed to the wider cross-section of the GS in CH. Additionally, CH exhibits higher KEF variability due to GS’s larger path shifts and meanders. Estimated KEDs at ADCP site locations reach up to 2,908 W/m 2 in the FS and 1,512 W/m 2 in the CH at a depth of 20 m. High-energy zones are closer to shore in the FS, whereas energy-rich areas at CH are located further offshore. A depth-based KED analysis shows significant decreases across typical energy extraction depths (20 to 100 m), with reductions up to 44%. Finally, this study provides high-resolution resource characterization, forming a foundation for optimized site selection and marine hydrokinetic system design.

16 TIDAL AND WAVE POWER↗