An atomistic building block description of C-S-H - Towards a realistic C-S-H model
An atomistic building block description of C-S-H - Towards a realistic C-S-H model
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DOI：
10.1016/j.cemconres.2018.01.007
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发表时间：
2018-05-01
影响因子：
11.4
通讯作者：
Galmarini, Sandra
中科院分区：
文献类型：
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作者：
Mohamed, Aslam Kunhi;Parker, Stephen C.;Galmarini, Sandra
了解水化硅酸钙（C-S-H）（水泥水化的主要产物）的原子结构对于更好地配制可持续水泥至关重要。现有的原子模型与实验结果不完全一致，不能解释C-S-H的纳米尺度性质。在这里，我们提出了一种新的方法来描述这些结构的复杂性在分子水平上，使C-S-H模型的详细比较。新方法通过一个简单可读的字符串编码一个完整的大规模原子C-S-H结构，类似于DNA中的碱基序列编码各种不同蛋白质的方式。然后，我们使用的方法来评估14埃托贝莫石缺陷结构和它们的稳定性，使用DFT和经典分子动力学。最后，我们强调如何扩展该模型，以开发可靠的原子C-S-H模型的范围内的Ca/Si比和条件。
Understanding the atomistic structure of Calcium silicate hydrate (C-S-H), the main product of cement hydration, is of paramount importance to better formulate sustainable cement. The existing atomistic models are not in total agreement with experimental results and fail to explain the nanosized nature of C-S-H. Here, we present a new approach for describing the complexity of these structures at the molecular level, enabling a detailed comparison of C-S-H models. The new methodology encodes a full, large scale atomistic C-S-H structure by a simple, readable string of characters, similar to the way the base sequence in DNA encodes a vast range of different proteins. We then use the methodology to assess 14 angstrom tobermorite-defect structures and their stabilities using DFT and classical molecular dynamics. Finally we highlight how the model may be extended to develop reliable atomistic C-S-H models for a range of Ca/Si ratios and conditions.