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Emerging Trends in Molecular Dynamics Simulations and Machine Learning II

FOCUS · G60 · ID: 1067984

Presentations

  • Atomistic-scale simulations of realistic, complex, reactive materials: the ReaxFF method, its applications and recent developments

    ORAL · Invited

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    Publication: [1] van Duin, A. C. T., Dasgupta, S., Lorant, F., and Goddard, W. A., 2001. ReaxFF: A reactive force field for hydrocarbons. Journal of Physical Chemistry A 105, 9396-9409.<br>[2] Senftle, T., Hong, S., Islam, M., Kylasa, S.B., Zheng, Y., Shin, Y.K., Junkermeier, C., Engel-Herbert, R., Janik, M., Aktulga, H.M., Verstraelen, T., Grama, A.Y. and van Duin, A.C.T. (2016) The ReaxFF Reactive Force-field: Development, Applications, and Future Directions. Nature Computational Materials 2, 15011.<br>[3] Hickey, D.R., Nayir, N., Chubarov, M., Choudhury, T.H., Bachu, S., Miao, L., Wang, Y., Qian, C., Crespi, V.H., Redwing, J.M., van Duin, A.C.T. and Alem, N. (2021) Illuminating invisible grain boundaries in coalesced single-orientation WS2 monolayer films. Nano Letters 21, 6487-6495.<br>[4] Yilmaz, D., Boebinfer, M., Unocic, R.R. and van Duin, A.C.T. (2022) Understanding Defect Evolution in Chalcogenide Thin Films Under Transmission Electron Microscope Journal of Computational and Theoretical Chemistry in preparation.<br>[5] Nayir, N., Sengul, M.Y., Costine, A.L., Reinke, P., Rajabpour, S., Bansal, A., Kozhakhmetov, A., Robinson, J., Redwing, J. and van Duin, A.C.T. (2022) Atomic-scale Probing of Defect-assisted Ga intercalation through Graphene using ReaxFF Molecular Dynamics Simulations. Carbon 190, 276-290.<br>[6] Rajabpour, S., Mao, Q., Nayir, N., Robinson, J. and van Duin, A.C.T. (2021) Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in MOCVD Synthesis Journal of Physical Chemistry 125, 10747-10758.<br>[7] Leven, I., Hao, H., Tan, S., Penrod, K.A., Akbarian, D., Hossain, M.J., Evangelisti, B., Islam, M., Koski, J., Moore, S., Aktulga, H.M., van Duin, A.C.T. and Head-Gordon, T. (2021) Recent Advances for Improving the Accuracy, Transferability and E_fficiency of Reactive Force Fields. Journal of Chemical Theory and Computation 17, 3237-3251.

    Presenters

    • Adri C Van Duin

      Pennsylvania State University

    Authors

    • Adri C Van Duin

      Pennsylvania State University

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  • Impact of grain boundaries on thermal conductivity in hexagonal boron nitride sheets: a study based on neural network potentials

    ORAL

    –

    Presenters

    • John W Janisch

      University of Central Florida

    Authors

    • John W Janisch

      University of Central Florida

    • Duy Le

      Univeristy of Central Florida, Department of Physics, University of Central Florida

    • Talat S Rahman

      University of Central Florida, Department of Physics, University of Central Florida

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  • Atomic structure generation from structural fingerprints

    ORAL

    –

    Publication: https://arxiv.org/abs/2207.13227

    Presenters

    • Victor Fung

      Georgia Institute of Technology

    Authors

    • Victor Fung

      Georgia Institute of Technology

    • Shuyi Jia

      Georgia Institute of Technology

    • Ganesh Panchapakesan

      Oak Ridge National Lab, Oak Ridge National Laboratory

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  • Permutation-adapted atomic cluster expansions and applications

    ORAL

    –

    Publication: "Permutation-adapted complete and independent basis for atomic cluster expansion descriptors" James M. Goff, Charles Sievers, Mitchell A. Wood, Aidan P. Thompson<br>https://doi.org/10.48550/arXiv.2208.01756<br>

    Presenters

    • James M Goff

      Sandia National Laboratories

    Authors

    • James M Goff

      Sandia National Laboratories

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