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  1. AU="Tonks, Michael R."
  2. AU="Korhonen, H"
  3. AU="Mukendi, John T"
  4. AU="Athira S. Raj"
  5. AU="Corbacho, Belen"
  6. AU="Andrei, Adin Cristian" AU="Andrei, Adin Cristian"
  7. AU="Erminia Donnarumma"
  8. AU="Albores-Figueroa, Rosenberg"
  9. AU="Squillace, Lino"
  10. AU="Laufs, Sebastian"
  11. AU="McCanny, Suzette"
  12. AU="McHardy, John Alexander"
  13. AU="Erdal, Ranya"
  14. AU="Li, Long-Xia"
  15. AU="Esapa, Benjamina"

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  1. Buch ; Online: Modeling Fission Gas Release at the Mesoscale using Multiscale DenseNet Regression with Attention Mechanism and Inception Blocks

    Toma, Peter / Muntaha, Md Ali / Harley, Joel B. / Tonks, Michael R.

    2023  

    Abstract: Mesoscale simulations of fission gas release (FGR) in nuclear fuel provide a powerful tool for understanding how microstructure evolution impacts FGR, but they are computationally intensive. In this study, we present an alternate, data-driven approach, ... ...

    Abstract Mesoscale simulations of fission gas release (FGR) in nuclear fuel provide a powerful tool for understanding how microstructure evolution impacts FGR, but they are computationally intensive. In this study, we present an alternate, data-driven approach, using deep learning to predict instantaneous FGR flux from 2D nuclear fuel microstructure images. Four convolutional neural network (CNN) architectures with multiscale regression are trained and evaluated on simulated FGR data generated using a hybrid phase field/cluster dynamics model. All four networks show high predictive power, with $R^{2}$ values above 98%. The best performing network combine a Convolutional Block Attention Module (CBAM) and InceptionNet mechanisms to provide superior accuracy (mean absolute percentage error of 4.4%), training stability, and robustness on very low instantaneous FGR flux values.

    Comment: Submitted at Journal of Nuclear Materials, 20 pages, 10 figures, 3 tables
    Schlagwörter Condensed Matter - Mesoscale and Nanoscale Physics ; Condensed Matter - Disordered Systems and Neural Networks ; Computer Science - Machine Learning
    Thema/Rubrik (Code) 006
    Erscheinungsdatum 2023-10-12
    Erscheinungsland us
    Dokumenttyp Buch ; Online
    Datenquelle BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

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  2. Artikel: High-temperature oxidation of carbon fiber and char by molecular dynamics simulation

    Shi, Linyuan / Sessim, Marina / Tonks, Michael R. / Phillpot, Simon R.

    Carbon. 2021 Nov. 15, v. 185

    2021  

    Abstract: Reactive molecular dynamics (MD) simulations are performed to study the initial stage of the oxidation of carbon fiber and amorphous carbon char with atomic oxygen at temperatures ranging from 1000 K to 4500 K. The carbon fiber and amorphous char models ... ...

    Abstract Reactive molecular dynamics (MD) simulations are performed to study the initial stage of the oxidation of carbon fiber and amorphous carbon char with atomic oxygen at temperatures ranging from 1000 K to 4500 K. The carbon fiber and amorphous char models are generated by kinetic Monte-Carlo and liquid quench methods, respectively. The species formed in the simulation are characterized and carbon monoxide is found to be the primary product in both systems. The oxidation results are analyzed in terms of the lifetime of molecules and the reaction rates of various species. Oxygen is found to be adsorbed on the surface of both carbon fiber and amorphous carbon char. Since the amorphous carbon has a significantly larger surface area, the number of oxygen atoms adsorbed on the amorphous carbon surface is significantly higher than on the carbon fiber surface. Six reaction models are proposed to fit the simulation results from which reaction rates at various temperatures are obtained. Reaction rates of the key reactions: carbon oxidation and oxygen adsorption follow the Arrhenius law and the activation energy is extracted for these reactions. These reaction rates are used to predict the long-time evolution of these systems.
    Schlagwörter activation energy ; adsorption ; carbon ; carbon fibers ; carbon monoxide ; evolution ; liquids ; molecular dynamics ; oxidation ; oxygen ; surface area
    Sprache Englisch
    Erscheinungsverlauf 2021-1115
    Umfang p. 449-463.
    Erscheinungsort Elsevier Ltd
    Dokumenttyp Artikel
    ISSN 0008-6223
    DOI 10.1016/j.carbon.2021.09.038
    Datenquelle NAL Katalog (AGRICOLA)

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  3. Artikel: Generation and characterization of an improved carbon fiber model by molecular dynamics

    Shi, Linyuan / Sessim, Marina / Tonks, Michael R / Phillpot, Simon R

    Carbon. 2021 Mar., v. 173

    2021  

    Abstract: A high-fidelity model is necessary for understanding the properties of carbon fibers (CFs) and developing the next generation of CFs and related composites. Using kinetic Monte Carlo combined with large-scale Molecular Dynamics (kMC-MD), we generate two ... ...

    Abstract A high-fidelity model is necessary for understanding the properties of carbon fibers (CFs) and developing the next generation of CFs and related composites. Using kinetic Monte Carlo combined with large-scale Molecular Dynamics (kMC-MD), we generate two types of CF models at a wide range of initial densities (from 1.2 g/cm³ to 2.0 g/cm³). These fiber core and thin fiber models represent a small section of interior region of large fiber and a very thin carbon fiber with a well-defined surface, respectively. The microstructures of the fiber core and thin fiber are characterized in terms of their shapes, densities, pore size distribution and hybridization of carbon atoms. We find both the fiber core and thin fiber models have densities and structural characteristics similar to experimental structures. Further, the virtual X-ray diffraction profiles shows good agreement with experimental profiles. In addition, more realistic CF models based on fiber core and thin fiber structure are proposed by removing layers of carbon atoms at random positions of each graphitic sheet along the longitudinal axis. Analysis shows that a fraction of the artificial introduced defects is healed during structural equilibration and the Young’s moduli of these models, obtained from axial tensile simulations, are in the experimental range.
    Schlagwörter X-ray diffraction ; carbon ; carbon fibers ; models ; molecular dynamics ; porosity
    Sprache Englisch
    Erscheinungsverlauf 2021-03
    Umfang p. 232-244.
    Erscheinungsort Elsevier Ltd
    Dokumenttyp Artikel
    Anmerkung NAL-AP-2-clean
    ISSN 0008-6223
    DOI 10.1016/j.carbon.2020.11.011
    Datenquelle NAL Katalog (AGRICOLA)

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  4. Artikel: PFHub: The Phase-Field Community Hub.

    Wheeler, Daniel / Keller, Trevor / DeWitt, Stephen J / Jokisaari, Andrea M / Schwen, Daniel / Guyer, Jonathan E / Aagesen, Larry K / Heinonen, Olle G / Tonks, Michael R / Voorhees, Peter W / Warren, James A

    Journal of open research software

    2022  Band 7, Heft 1

    Abstract: Scientific communities struggle with the challenge of effectively and efficiently sharing content and data. An online portal provides a valuable space for scientific communities to discuss challenges and collate scientific results. Examples of such ... ...

    Abstract Scientific communities struggle with the challenge of effectively and efficiently sharing content and data. An online portal provides a valuable space for scientific communities to discuss challenges and collate scientific results. Examples of such portals include the Micromagnetic Modeling Group (μMAG [1]), the Interatomic Potentials Repository (IPR [2, 3]) and on a larger scale the NIH Genetic Sequence Database (GenBank [4]). In this work, we present a description of a generic web portal that leverages existing online services to provide a framework that may be adopted by other small scientific communities. The first deployment of the PFHub framework supports phase-field practitioners and code developers participating in an effort to improve quality assurance for phase-field codes.
    Sprache Englisch
    Erscheinungsdatum 2022-07-29
    Erscheinungsland England
    Dokumenttyp Journal Article
    ZDB-ID 2740435-3
    ISSN 2049-9647
    ISSN 2049-9647
    DOI 10.5334/jors.276
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  5. Artikel ; Online: Strain effects on oxygen transport in tetragonal zirconium dioxide.

    Bai, Xian-Ming / Zhang, Yongfeng / Tonks, Michael R

    Physical chemistry chemical physics : PCCP

    2013  Band 15, Heft 44, Seite(n) 19438–19449

    Abstract: Temperature accelerated dynamics and molecular dynamics simulations are used to investigate the strain effects on oxygen interstitial and vacancy migration in tetragonal zirconium dioxide. At zero external strain, the anisotropic migration mechanisms of ... ...

    Abstract Temperature accelerated dynamics and molecular dynamics simulations are used to investigate the strain effects on oxygen interstitial and vacancy migration in tetragonal zirconium dioxide. At zero external strain, the anisotropic migration mechanisms of oxygen defects are characterized. At non-zero strains, both the crystal structure and defect migration barriers are modified by strain. Under compressive strains, the defect migration barrier increases with the increasing strain for both interstitials and vacancies. The crystal structure transforms from a tetragonal to a nearly cubic fluorite structure. Accordingly, the defect migration becomes nearly isotropic. Under dilative strains, the migration barrier first decreases then increases with increasing strain for both types of defects. The tetragonal phase transforms to a lower symmetry structure that is close to the orthorhombic phase. In turn, the defect migration becomes highly anisotropic. Under both compressive and dilative strains, interstitials respond to strain more strongly than vacancies. At small dilative strains, an oxygen interstitial has comparable diffusivity to a vacancy, suggesting that both types of defects can contribute to oxygen transport, if they are present. Although currently no previous result is available to validate oxygen interstitial diffusion behavior, the trend of strain effects on oxygen vacancy diffusion is in good agreement with available experimental and theoretical studies in the literature.
    Sprache Englisch
    Erscheinungsdatum 2013-11-28
    Erscheinungsland England
    Dokumenttyp Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/c3cp53562b
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  6. Artikel ; Online: Thermal Energy Transport in Oxide Nuclear Fuel.

    Hurley, David H / El-Azab, Anter / Bryan, Matthew S / Cooper, Michael W D / Dennett, Cody A / Gofryk, Krzysztof / He, Lingfeng / Khafizov, Marat / Lander, Gerard H / Manley, Michael E / Mann, J Matthew / Marianetti, Chris A / Rickert, Karl / Selim, Farida A / Tonks, Michael R / Wharry, Janelle P

    Chemical reviews

    2021  Band 122, Heft 3, Seite(n) 3711–3762

    Abstract: To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is ... ...

    Abstract To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is directly related to reactor performance as well as reactor safety. The science of thermal transport in nuclear fuel is a grand challenge as a result of both computational and experimental complexities. Here we provide a comprehensive review of thermal transport research on two actinide oxides: one currently in use in commercial nuclear reactors, uranium dioxide (UO
    Sprache Englisch
    Erscheinungsdatum 2021-12-17
    Erscheinungsland United States
    Dokumenttyp Journal Article
    ZDB-ID 207949-5
    ISSN 1520-6890 ; 0009-2665
    ISSN (online) 1520-6890
    ISSN 0009-2665
    DOI 10.1021/acs.chemrev.1c00262
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  7. Buch ; Online: Thermal Energy Transport in Oxide Nuclear Fuel

    Hurley, David H. / El-Azab, Anter / Bryan, Matthew S. / Cooper, Michael W. D. / Dennett, Cody A. / Gofryk, Krzysztof / He, Lingfeng / Khafizov, Marat / Lander, Gerard H. / Manley, Michael E. / Mann, J. Matthew / Marianetti, Chris A. / Rickert, Karl / Selim, Farida A. / Tonks, Michael R. / Wharry, Janelle P.

    2022  

    Abstract: To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is ... ...

    Abstract To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is directly related to reactor performance as well as reactor safety. The science of thermal transport in nuclear fuel is a grand challenge due to both computational and experimental complexities. Here, we provide a comprehensive review of thermal transport research on two actinide oxides: one currently in use in commercial nuclear reactors, uranium dioxide (UO2), and one advanced fuel candidate material, thorium dioxide (ThO2). In both materials, heat is carried by lattice waves or phonons. Crystalline defects caused by fission events effectively scatter phonons and lead to a degradation in fuel performance over time. Bolstered by new computational and experimental tools, researchers are now developing the foundational work necessary to accurately model and ultimately control thermal transport in advanced nuclear fuel. We begin by reviewing research aimed at understanding thermal transport in perfect single crystals. The absence of defects enables studies that focus on the fundamental aspects of phonon transport. Next, we review research that targets defect generation and evolution. Here, the focus is on ion irradiation studies used as surrogates for damage caused by fission products. We end this review with a discussion of modeling and experimental efforts directed at predicting and validating mesoscale thermal transport in the presence of irradiation defects. While efforts into these research areas have been robust, challenging work remains in developing holistic tools to capture and predict thermal energy transport across widely varying environmental conditions.

    Comment: Publication Date: December 17, 2021
    Schlagwörter Condensed Matter - Strongly Correlated Electrons ; Condensed Matter - Materials Science ; Physics - Applied Physics
    Thema/Rubrik (Code) 660
    Erscheinungsdatum 2022-04-27
    Erscheinungsland us
    Dokumenttyp Buch ; Online
    Datenquelle BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

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  8. Artikel ; Online: Thermal Energy Transport in Oxide Nuclear Fuel

    Hurley, D. H. / El-Azab, Anter / Bryan, Matthew S. / Cooper, Michael W. D. / Dennett, Cody A. / Gofryk, Krzysztof / He, Lingfeng / Khafizov, Marat / Lander, G. H. / Manley, Michael E. / Mann, J. Matthew / Marianetti, Chris A. / Rickert, Karl / Selim, Farida / Tonks, Michael R. / Wharry, Janelle P.

    Chemical reviews. 2021 Dec. 17, v. 122, no. 3 p.3711-3762

    2021  

    Abstract: To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is ... ...

    Abstract To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under irradiation is directly related to reactor performance as well as reactor safety. The science of thermal transport in nuclear fuel is a grand challenge as a result of both computational and experimental complexities. Here we provide a comprehensive review of thermal transport research on two actinide oxides: one currently in use in commercial nuclear reactors, uranium dioxide (UO₂), and one advanced fuel candidate material, thorium dioxide (ThO₂). In both materials, heat is carried by lattice waves or phonons. Crystalline defects caused by fission events effectively scatter phonons and lead to a degradation in fuel performance over time. Bolstered by new computational and experimental tools, researchers are now developing the foundational work necessary to accurately model and ultimately control thermal transport in advanced nuclear fuels. We begin by reviewing research aimed at understanding thermal transport in perfect single crystals. The absence of defects enables studies that focus on the fundamental aspects of phonon transport. Next, we review research that targets defect generation and evolution. Here the focus is on ion irradiation studies used as surrogates for damage caused by fission products. We end this review with a discussion of modeling and experimental efforts directed at predicting and validating mesoscale thermal transport in the presence of irradiation defects. While efforts in these research areas have been robust, challenging work remains in developing holistic tools to capture and predict thermal energy transport across widely varying environmental conditions.
    Schlagwörter heat ; irradiation ; nuclear fuels ; temperature ; thermal energy ; thorium ; uranium
    Sprache Englisch
    Erscheinungsverlauf 2021-1217
    Umfang p. 3711-3762.
    Erscheinungsort American Chemical Society
    Dokumenttyp Artikel ; Online
    ZDB-ID 207949-5
    ISSN 1520-6890 ; 0009-2665
    ISSN (online) 1520-6890
    ISSN 0009-2665
    DOI 10.1021/acs.chemrev.1c00262
    Datenquelle NAL Katalog (AGRICOLA)

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