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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2508.06012 |
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Table of 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.