Evaluating the adhesion properties of crude oil fractions on mineral aggregates at different temperatures through reactive molecular dynamics

M Shishehbor and MR Pouranian and R Imaninasab, PETROLEUM SCIENCE AND TECHNOLOGY, 36, 2084-2090 (2018).

DOI: 10.1080/10916466.2018.1531032

Understanding the structure-property relationships of the binder- aggregate interface at the molecular level provides insights into the nature of their adhesion and could pave the way for better asphalt mixtures. In this study, molecular dynamic simulation and reactive force field (REAXFF) were employed to investigate the adhesion properties of Saturate, Asphaltene, Resin and Aromatic (SARA) components of asphalt binder on silicon dioxide (SiO2) aggregates at different temperatures (-12160). The result showed that Aromatic and Resin had their maximum adhesion properties around 80, while Saturate had the minimum work of adhesion. Also, due to hydrogen bonding and covalent bond breaking, the adhesion properties of Asphaltene molecule was 300% higher than the other components.

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