Haze is a kind of typical heterogeneous nucleation phenomenon in gas phase condensation process. The existence of dust nucleus may induce water molecule aggregation among vapor phase under a certain humidity. In this article, we try to use Density Functional Theory simulation to explore the evolution mechanism of water molecule aggregation influenced by condensation nucleus from the perspective of molecules assembling. We can get the following results: the subcooling degree and physicochemical properties of nucleation center affect the hydrogen bond within the water clusters and the transformation energy barrier of water molecule aggregation tendency. Water vapor begins to heterogeneously condense or forms aggregation humidity in a certain condition based on the center of condensation nuclei. The analysis shows that the effect law of the degree and scale of aggregation or phase transition are influenced by the change of gas phase partial pressure, supersaturated degree along with particle properties. As the energy barrier of nucleation free energy decreases, the formation of water clusters will be easier.

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