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  1. First principles free energy model with dynamic magnetism for δ-plutonium

    Söderlind, Per ; Landa, Alexander ; Benedict, Lorin X. ; ... - Reports on Progress in Physics
    We present an ab initio free energy model derived from a fully relativistic density functional theory (DFT) electronic structure with dynamic magnetism for δ-plutonium (face-centered cubic, fcc). The DFT model is extended with orbital-orbital interaction in a parameter free orbital polarization (OP) mechanism consistent with previous modeling of plutonium. Gibbs free energy is built from components associated with the temperature dependence of the electronic structure and the corresponding electronic entropy, lattice vibrations within an anharmonic lattice dynamics model, and dynamical fluctuations of the magnetization density, i.e. magnetic fluctuations. The fluctuation model consists of transverse and longitudinal modes driven by temperaturemore » induced excitations of the DFT + OP electronic structure. The ab initio model thus incorporates fluctuating states beyond the electronic ground state. Thanks to the dynamic magnetism, the theory predicts excellent thermodynamic properties and a Gibbs free energy in accord with CALPHAD and semi-empirical modeling developed from the thermodynamic observables. The magnetic fluctuations further explain anomalous behaviors of the thermal expansion in plutonium. Specifically, a thermal expansion for the δ-plutonium system turning from positive to negative at temperatures above room temperature, a tendency for gallium to reduce and remove the negative thermal expansion depending on composition, and a positive thermal expansion for the high temperature ϵ phase.« less

  2. Thermophysical Properties of NaCl–UCl3–PuCl3 Molten Salts: A Combined Computational and Experimental Study

    Nguyen, Manh-Thuong ; Woods, Michael Ellis ; Schorne-Pinto, Juliano ; ... - ACS Applied Energy Materials
    Actinide-bearing molten salts for use as fuels are an essential part of next generation molten salt reactors. Yet, numerous multicomponent salt mixtures are underdeveloped or have not been investigated. Here, this study, based on a combination of experimental and modeling techniques, is dedicated to determining and understanding a variety of properties of the ternary system of NaCl–UCl3–PuCl3, which represents a scenario for burnup of NaCl–UCl3 fuel, at two compositions (∼10 and 5 mol % PuCl3 in eutectic NaCl–UCl3 pseudobinary) and a range of temperatures. Evaluation of the heat flow and mass loss data showed the 0.61NaCl–0.30UCl3–0.09PuCl3 salt had a meltingmore » temperature of 551 ± 5 °C. Two additional thermal effects were observed occurring at approximately 410 and 494 °C. The transition occurring at 410 °C may be due to the presence of oxide in the salt. Extrapolation of thermodynamic data indicates the transition occurring at 494 °C is due to the formation of a liquid phase. Experimental testing determined the density of this system is a linear function of temperature and can be represented by the equation ρ = 4.014–0.0010T(°C), R2 = 0.992. Additionally, by using atomistic modeling, we found that increasing the PuCl3 content from 5 to 10 mol % led to the formation of larger Pu3+ clusters and slower transport of ions.« less

  3. State-of-the-art and review of condensation heat transfer for small modular reactor passive safety: Computational studies

    Bhowmik, Palash K. ; Ormiston, Scott J. ; Schlegel, Joshua P. ; ... - Nuclear Engineering and Design
    The small modular reactor (SMR) is a promising option with added safety features, economical manufacturing, reliable parts, portability, and scalable energy capacity that emits no greenhouse gas during its operating lifespan. The SMR safety systems, however, need to be evaluated for design and licensing. Thus, they require the verification and validation of the physics models and correlations. This study focuses on state-of-the-art condensation heat transfer analysis and a review of previous studies related to the passive containment cooling system (PCCS) of a SMR. In the PCCS of a SMR, due to its smaller size containment, filmwise condensation is dominant andmore » therefore emphasized in this study. Furthermore, previous condensation heat transfer studies for PCCSs did not make the SMR the primary focus, so a critical review for formulating the state-of-the-art is necessary. A previous review covered experimental condensation heat transfer studies with a brief overview of associated test facilities and empirical correlations. This review covers the empirical, resistance-layer and theoretical (numerical and commercial CFD) approaches.« less

  4. Shedding light on the economic costs of long-duration power outages: A review of resilience assessment methods and strategies

    Macmillan, Madeline ; Wilson, Kyle ; Baik, Sunhee ; ... - Energy Research and Social Science
    Here this paper provides a literature review of methods and modeling techniques to estimate the cost of power system outages, along with the value of outage mitigation or system resilience. Regulators, policymakers, and infrastructure owners have a growing need to understand the methods for estimating the benefits of resilience improvements of electric infrastructure against natural and man-made disasters. There is a broad literature that estimates the cost of short-duration outages and a small but developing literature on estimating the cost of long-duration outages. This article reviews the models used to estimate the cost of outages and discusses their relative strengths.more » Additionally, this paper identifies key questions from stakeholders regarding resilience investment and maps them to the relevant models that would help answer them. We include recommendations for future work to include recent advances in regional economic modeling that can estimate region and demographic-specific costs and the distributional consequences of potential resilience projects.« less

  5. A comprehensive review of particle loading models of fibrous air filters

    Berry, Gentry ; Beckman, Ivan ; Cho, Heejin - Journal of Aerosol Science

  6. Can machine learning accelerate process understanding and decision‐relevant predictions of river water quality?

    Varadharajan, Charuleka ; Appling, Alison P. ; Arora, Bhavna ; ... - Hydrological Processes
    Abstract The global decline of water quality in rivers and streams has resulted in a pressing need to design new watershed management strategies. Water quality can be affected by multiple stressors including population growth, land use change, global warming, and extreme events, with repercussions on human and ecosystem health. A scientific understanding of factors affecting riverine water quality and predictions at local to regional scales, and at sub‐daily to decadal timescales are needed for optimal management of watersheds and river basins. Here, we discuss how machine learning (ML) can enable development of more accurate, computationally tractable, and scalable models formore » analysis and predictions of river water quality. We review relevant state‐of‐the art applications of ML for water quality models and discuss opportunities to improve the use of ML with emerging computational and mathematical methods for model selection, hyperparameter optimization, incorporating process knowledge into ML models, improving explainablity, uncertainty quantification, and model‐data integration. We then present considerations for using ML to address water quality problems given their scale and complexity, available data and computational resources, and stakeholder needs. When combined with decades of process understanding, interdisciplinary advances in knowledge‐guided ML, information theory, data integration, and analytics can help address fundamental science questions and enable decision‐relevant predictions of riverine water quality.« less

  7. State-of-the-art and review of condensation heat transfer for small modular reactor passive safety: Experimental studies

    Bhowmik, Palash Kumar ; Schlegel, Joshua P. ; Revankar, Shripad - International Journal of Heat and Mass Transfer
    Here this study focused on state-of-the-art and review of condensation heat transfer for small modular reactors (SMR). Nuclear reactors adopt passive containment cooling systems (PCCS) for accident mitigation, containment integrity, and primarily to maintain the last barrier for radioactive particle release to the environment during and beyond design-basis accidents. However, improving the effectiveness of the PCCS is more critical for the SMR than for commercial reactors to ensure higher safety margins and compactness. In the PCCS of SMR, due to its smaller size containment, the filmwise condensation (FWC) is dominant. Therefore, this study emphasized the FWC. Earlier condensation studies formore » the PCCS did not make SMR the primary focus, so a critical review for formulating the state-of-the-art was necessary. Part-1 of this study covered the review of physics phenomena, previous experimental studies with a brief overview of associated test facilities and empirical correlations. This study identified a research gap with the condensation test data scaling relations by using the information and findings of the previous PCCS studies and applied them to the SMR system.« less

  8. Direct measurement of 59Ni(n, p) 59Co and 59Ni(n, α) 56Fe at fast-neutron energies from 500 keV to 10 MeV

    Kuvin, Sean Andrew ; Lee, Hye Young ; Birnbaum, Eva R. ; ... - Physical Review. C
    We report nuclear reaction data for neutron induced reactions on unstable nuclei are critical for a wide range of applications spanning studies of nuclear astrophysics, nuclear reactor designs, and radiochemistry diagnostics. However, nuclear data evaluations of the reaction cross sections are largely based on calculations due to the difficulty in performing this class of measurements and the resulting lack of experimental data. For neutron induced charged particle reactions at fast neutron energies, at the MeV scale, these cross section predictions are predominately driven by statistical Hauser-Feshbach calculations. In this work, we present partial and total 59Ni(n, p) and 59Ni(n, α)more » cross sections, measured directly with a radioactive 59Ni target, and compare the results to the present nuclear data evaluations. In addition, the results from this work are compared to a recent study of the 59Ni(n, xp) reaction cross section that was performed via an indirect surrogate ratio method. The expected energy trend of the cross section, based on the current work, is inconsistent with that of the surrogate work. This calls into question the reliability of that application of the surrogate ratio method and highlights the need for direct measurements on unstable nuclei, when feasible.« less

  9. A data-driven linear formulation of the optimal demand response scheduling problem for an industrial air separation unit

    Kelley, Morgan T. ; Tsay, Calvin ; Cao, Yanan ; ... - Chemical Engineering Science
    Demand response (DR) has become a key element in balancing the power grid as the contribution of time-varying renewable power generation increases. Chemical plants are appealing candidates for DR programs as they offer large, concentrated and flexible loads. DR participation calls for frequent production rate changes over time scales that overlap with the dominant dynamics of the plant. Production scheduling should therefore consider the process dynamics explicitly. Here we present a data-driven approach for modelling the scheduling-relevant dynamics based on historical closed-loop operating data using autoregressive with extra inputs (ARX) models. We introduce a new, linear scheduling problem formulation basedmore » on the ARX representation, and demonstrate its implementation on an industrial air separation unit.« less

  10. Kinetic-energy dissipation and fluctuations in strongly damped heavy-ion collisions within the stochastic mean-field approach

    Ayik, Sakir ; Sekizawa, Kazuyuki - Physical Review. C
    Microscopic mean-field approaches have been successful in describing the most probable reaction outcomes in low-energy heavy-ion reactions. However, those approaches are known to severely underestimate dispersions of observables around the average values that has limited their applicability. Recently it has been shown that a quantal transport approach based on the stochastic mean-field (SMF) theory significantly improves the description, while its application has been limited so far to fragment mass and charge dispersions. In this work, we extend the quantal transport approach based on the SMF theory for relative kinetic energy dissipation and angular momentum transfer in low-energy heavy-ion reactions. Basedmore » on the SMF concept, analytical expressions are derived for the radial and tangential friction and associated diffusion coefficients. Those quantal transport coefficients are calculated microscopically in terms of single-particle orbitals within the time-dependent Hartree-Fock (TDHF) approach. As the first application of the proposed formalism, we consider the radial linear momentum dispersion, neglecting the coupling between radial and angular momenta. We analyze the total kinetic energy (TKE) distribution of binary reaction products in the 136Xe +208Pb reaction at Ec.m. =526 MeV and compare with experimental data. From time evolution of single-particle orbitals in TDHF, the radial diffusion coefficient is computed on a microscopic basis, while a phenomenological treatment is introduced for the radial friction coefficient. By solving the quantal diffusion equation for the radial linear momentum, the dispersion of the radial linear momentum is obtained, from which one can construct the TKE distribution. We find that the calculations provide a good description of the TKE distribution for strongly damped events with large energy losses, TKEL ≳ 150 MeV. However, the calculations underestimate the TKE distribution for smaller energy losses. Further studies are needed to improve the technical details of calculations.« less
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