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| Hauptverfasser: | , , , , , , , |
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| Format: | Preprint |
| Veröffentlicht: |
2025
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| Online-Zugang: | https://arxiv.org/abs/2508.06012 |
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| _version_ | 1866909729383514112 |
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| author | Linke, Tim A. Sterbentz, Dane M. Delplanque, Jean-Pierre R. Hamel, Sebastien Korner, Kevin A. Myint, Philip C. Benedict, Lorin X. Belof, Jonathan L. |
| author_facet | Linke, Tim A. Sterbentz, Dane M. Delplanque, Jean-Pierre R. Hamel, Sebastien Korner, Kevin A. Myint, Philip C. Benedict, Lorin X. Belof, Jonathan L. |
| contents | We present a multiscale simulation framework that couples the Finite Element Method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of incorporating detailed microscale physics not easily represented with coarse-grained models. Coupling consistency with the continuum code is ensured through the use of lifting and restriction operators, in line with heterogeneous multiscale methods. The concurrent continuum-atomistic framework is validated through comparison with experimental results and conventional EOS models, and demonstrated in a shock-driven hydrodynamic flow simulation under extreme conditions. We further evaluate the framework's usability by comparing it to state-of-the-art EOS models of deuterium. A computational performance study reveals that the atomistic EOS evaluation is a feasible alternative to conventional approaches, and demonstrates a weak scaling of 99% efficiency. These results highlight the framework's potential for large-scale multiscale modeling across a broad range of materials and conditions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2508_06012 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Advancing Material Modeling in Hydrocodes Beyond Equations of State Linke, Tim A. Sterbentz, Dane M. Delplanque, Jean-Pierre R. Hamel, Sebastien Korner, Kevin A. Myint, Philip C. Benedict, Lorin X. Belof, Jonathan L. Computational Physics We present a multiscale simulation framework that couples the Finite Element Method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of incorporating detailed microscale physics not easily represented with coarse-grained models. Coupling consistency with the continuum code is ensured through the use of lifting and restriction operators, in line with heterogeneous multiscale methods. The concurrent continuum-atomistic framework is validated through comparison with experimental results and conventional EOS models, and demonstrated in a shock-driven hydrodynamic flow simulation under extreme conditions. We further evaluate the framework's usability by comparing it to state-of-the-art EOS models of deuterium. A computational performance study reveals that the atomistic EOS evaluation is a feasible alternative to conventional approaches, and demonstrates a weak scaling of 99% efficiency. These results highlight the framework's potential for large-scale multiscale modeling across a broad range of materials and conditions. |
| title | Advancing Material Modeling in Hydrocodes Beyond Equations of State |
| topic | Computational Physics |
| url | https://arxiv.org/abs/2508.06012 |