LAUSR

Asphaltenes have a tendency toward aggregation, leading to a series of problems (e.g., coking) in the field of refining or other oil utilization and making the development of a disaggregation method an urgent need. We employed functional group methylation experiments combined with molecular dynamics simulations and quantum chemical calculations to reveal the disaggregation mechanism of asphaltenes based on the chemical alteration method. Here, the experimental results show that the intersheet distances in the asphaltene aggregate increase after the methylation reaction, and the asphaltene molecules are not prone to reaggregation after methylation, which was demonstrated by an increase in the critical aggregation concentration in toluene. These disaggregation effects can be explained by the theoretical study results; i.e., they can be attributed to the reduction of the electrostatic interaction, which is derived from the disappearance of the hydrogen bonds after methylation. However, a thorough disaggregat...