文章基本信息

标题：Molecular Dynamics Simulation on Structure and Characteristics of Cement Hydration Products
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作者：Dai, Wei ; Hu, Peng
期刊名称：Journal of Software
印刷版ISSN：1796-217X
出版年度：2011
卷号：6
期号：11
页码：2184-2188
DOI：10.4304/jsw.6.11.2184-2188
语种：English
出版社：Academy Publisher
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.
关键词：cement hydration products;molecular dynamics simulation;radial distribution function