Abstract
In order to explore the mechanism of its microcosmic action, the mechanism between iron scraps and bitumen was studied by using analytical simulation technology. Based on the average molecular model and Fe 2 O 3 structure model of bitumen, the simplified iron-bitumen interface model is constructed, and the molecular dynamics simulation of the iron-bitumen interface is carried out by using the MD (Molecular Dynamic) function in the molecular simulation software Material Studio (MS). The simulated ambient temperature is 15 °C, 30 °C, 60 °C, 80 °C and 100 °C. The results show that the structure of Fe 2 O 3 and asphaltene model changes before and after dynamic mechanical simulation under different temperature conditions, and the vacuum thickness between Fe 2 O 3 and asphaltene decreases. When the temperature is 30 °C, the interface energy between Fe 2 O 3 and asphaltene is the largest, and the interaction force between the two is the strongest, that is, the bond strength is the largest.
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