We simulated ballistic impact tests of multilayer polyurea/silicon-carbide (SiC) nanostructures using molecular dynamics (MD). First, we conducted density functional theory calculations to obtain accurate parameters to model the nonbonded interactions of the polyurea/SiC interface and subsequently investigated the influence of interfacial adhesion on the impact response. Our MD simulations demonstrate that the ballistic limit velocity and the specific penetration energy of the polyurea/SiC multilayers are significantly higher than the experimentally measured values of other protective materials. Moreover, we demonstrated that the specific penetration energy of a nanoscale target with a given material composition can be remarkably improved (over 75%) by optimizing the individual layer thickness and their arrangement within the target. Our results reveal a potential bottom-up design pathway for developing superior protective materials for extreme engineering applications.

我们使用分子动力学（MD）模拟了多层聚脲/碳化硅（SiC）纳米结构的弹道冲击测试。首先，我们进行了密度泛函理论计算，以获取准确的参数，以建模聚脲/ SiC界面的非键相互作用，然后研究了界面粘合对冲击响应的影响。我们的MD模拟表明，聚脲/ SiC多层膜的弹道极限速度和比穿透能显着高于其他保护材料的实验测量值。此外，我们证明了通过优化单个层的厚度及其在靶内的排列，可以显着提高具有给定材料组成的纳米靶材的比穿透能（超过75％）。