Research on compatibility mechanisms between waste wood oil and petroleum asphalt through molecular dynamics

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Department of Civil, Environmental, and Geospatial Engineering


With the help of molecular dynamics (MD) method, 9 systems including AAA-1 asphalt molecular model, 4 bio-asphalt models with different waste wood oil (WWO) modifier content and their corresponding 4 WWO molecular models were constructed. The validity of the above model was verified, and the influence mechanism of temperature and modifier dosage on the compatibility between WWO and petroleum asphalt was analyzed based on microscopic indicators. The results show that the cohesive energy density (CED) and solubility parameters of both WWO and petroleum asphalt indicated a downward trend as the temperature rises. The non-bonding and van der Waals interaction energy were more suitable as evaluation indicators for the interaction between WWO and petroleum asphalt. Furthermore, the petroleum asphalt and bio-asphalts showed similar radial distribution function (RDF) peaks at around 1.11 Å, and the peak height decreased slightly due to the addition of WWO. The free volume fraction (FFV) will decrease as the probe radius increases and increase as the temperature increases. After adding WWO, the FFV generally shows a decreasing trend, but under certain conditions there will be a certain degree of increase. Therefore, it is recommended that the mass fraction of the WWO modifier is 10%.

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Huagong Xuebao/CIESC Journal