We leverage the phase segregated microstructure of polyurea to study its shock response using molecular dynamics (MD) simulation. The two phase segregated domains, the hard and the soft domains, are investigated separately. The shock response of the domains is studied using a multiscale shock-simulation approach that allows simulation of shocks at low shock pressures. Both domains exhibit an unconventional behavior at low shock velocities that is typically associated with polymers. The shock response of the hard domain is marked by energy dissipation due to hydrogen bond breaking. Moreover, the radial distribution function suggests a severe distortion in the ring structure of aromatic moieties in the hard domain at high shock pressure. Finally, the shock Hugoniot of polyurea, obtained by combining the response of the two domains using a mixing rule, shows excellent match with experimental data.

我们利用分子动力学（MD）模拟利用聚脲的相分离微观结构研究其冲击响应。分别研究了两个相分离的域，即硬域和软域。使用多尺度冲击模拟方法研究了域的冲击响应，该方法可以在低冲击压力下模拟冲击。这两个域在低冲击速度下均表现出非常规行为，通常与聚合物有关。硬域的冲击响应以氢键断裂引起的能量耗散为特征。此外，径向分布函数表明，在高冲击压力下，硬质区域中芳族部分的环结构发生了严重变形。最后，休克的聚脲Hugoniot，