标题： 在状态方程之外推进水动力学代码中的材料建模 显示英文标题

标题： Advancing Material Modeling in Hydrocodes Beyond Equations of State

摘要： 我们提出了一种多尺度模拟框架，该框架将有限元方法与分子动力学相结合。 通过使用在线原子模拟来绕过传统的状态方程（EOS），该方法具有将细观尺度物理现象纳入其中的优势，这些现象很难用粗粒度模型表示。 通过使用提升和限制算子，确保与连续介质代码的耦合一致性，这与异构多尺度方法一致。 通过与实验结果和传统EOS模型进行比较，验证了并行连续-原子框架，并在极端条件下的冲击驱动流体动力学流动模拟中得到了展示。 我们进一步通过与氘的状态前沿EOS模型比较来评估该框架的实用性。 计算性能研究显示，原子EOS评估是传统方法的可行替代方案，并展示了99%的弱缩放效率。 这些结果突显了该框架在广泛材料和条件下大规模多尺度建模的潜力。 显示英文摘要

摘要： 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.