The structural difference of nanopores at different scales in coal is one of the important factors that affect the wettability of coal. Therefore, it is necessary to determine influences of nanopores at different scales in coal on the wettability thereof from the perspective of molecular structure. Taking coal samples collected from Pingdingshan (PDS), Hebi (HB), Xiegou (XG), and Changping (CP) as research objects, the nanopore combination types of the interface were divided by using Materials Studio (MS) molecular simulation software and Image Pro Plus (IPP) image processing software, fractal theory and wettability dynamic simulation method, and the fractal characteristics of different nanopore combination types and the wetting angle change characteristics of active water were analyzed. The effects of total porosity and fractal dimension of pore structure on wettability of nanopores were discussed. The results show that the nanopore combinations in coal can be divided into three types according to the diameter of water molecules: those separately dominated by diffusion pores, adsorption-diffusion pores, and adsorption pores. As the diameter of dominant pores decreases, the fractal dimension decreases and the structure becomes increasingly simple. The wetting angle of active water in diffusion pores changes as follows: it rapidly decreases at first, then tends to stabilizes, before increasing slightly; that in adsorption-diffusion pores changes in this way: it rapidly decreases after transient fluctuations, then basically stabilizes, and finally slightly increases; that in adsorption pores changes as follows: it fluctuates for a long period, then decreases with fluctuations, and finally basically stabilizes. As the total porosity of nanopores increases, the wetting angle decreases linearly. If the porosity is similar, the negative influence of fractal dimension on the wettability of coal interfaces by active water increases as the scale of dominant pores in pore combinations decreases.
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