The submicron scale is a critical bridge connecting the nanoscale molecular dynamics simulations to the microscale mechanical experiments like nanoindentation. Here we present a modeling algorithm for submicron structure of calcium silicate hydrate (C-S-H). The algorithm remaps coarse-grained C-S-H models back to all-atom models through Voronoi analysis on packing of disk-like units. The obtained all-atom model is in a polycrystalline form composed of densely packed C-S-H grains and water shells. The all-atom model inherits well-accepted C-S-H structuring patterns and shows reasonable structures comparable to experimental observations. The mechanical properties of C-S-H are studied and a direct simulation of nanoindentation test is presented at the length scale of 50 nm. The proposed modeling algorithm contributes to closing the gap between experiments and molecular simulations which were at different length scales and could help explore emergent phenomena of cement at length scales up to a hundred nanometers.

中文翻译：

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通过从粗粒度到全原子模型的重新映射算法，在亚微米尺度上编织硅酸钙水合物的下一级结构

亚微米尺度是连接纳米尺度分子动力学模拟与纳米压痕等微米尺度机械实验的关键桥梁。在这里，我们提出了一种水合硅酸钙（CSH）亚微米结构的建模算法。该算法通过对盘状单元的包装进行 Voronoi 分析，将粗粒度 CSH 模型重新映射回全原子模型。获得的全原子模型是由致密的CSH晶粒和水壳组成的多晶形式。全原子模型继承了广为接受的 CSH 结构模式，并显示出与实验观察结果相当的合理结构。研究了CSH的力学性能，并在50 nm长度尺度上直接模拟纳米压痕测试。所提出的建模算法有助于缩小不同长度尺度的实验和分子模拟之间的差距，并有助于探索长达一百纳米长度尺度的水泥的涌现现象。