Abstract

The quantum chemistry is a kind of efficient theoretical research methodology; it has become an important foundation and core technology to the computational materials science. The researches of melting mechanism, doping mechanism, mechanism of hydration activity can be used in the related areas of stabilization of heavy metal by cement. Density functional theory is reviewed in the study of the affective mechanism of cement hydration activity and the intensity of hydration by heavy metal, the mechanism of fixating heavy metals by mineral and the mechanism of lowering melting temperature. It is considered that quantum chemistry can be used to make a simulation at the micro level to explore the mechanism of cement-enclosed heavy metals and has a perfect theoretical guiding significance for further research.

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