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首页> 外文期刊>Journal of Computers >Molecular Dynamics Simulation on Structure and Characteristics of Cement Hydration Products
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Molecular Dynamics Simulation on Structure and Characteristics of Cement Hydration Products

机译：水泥水化产物结构与特性的分子动力学模拟

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摘要

Structure and characteristics of cement hydration products were studied by means of molecular dynamics simulation. Stable structure of cement hydration products was obtained by using energy minimization theory, and layered structure which water filling in was in good agreement with the literature. Through simulation and calculation of the stability system, X-ray Diffraction (XRD) diagram, radial distribution function (RDF), the interatomic distances and coordination number were obtained. The results show that, the majority of cement hydration products are amorphous CSH gel. Molecular dynamics simulation provides new means for further study on the structure and characteristics of cement hydration products.
机译：通过分子动力学模拟研究了水泥水化产物的结构和特性。利用能量最小化理论获得了水泥水化产品的稳定结构，且充水的层状结构与文献相吻合。通过对稳定系统的仿真计算，得到了X射线衍射图，径向分布函数RDF，原子间距离和配位数。结果表明，大多数水泥水合产物为无定形CSH凝胶。分子动力学模拟为进一步研究水泥水合产物的结构和特性提供了新的手段。

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