Molecular dynamics simulations of aggregation and viscosity properties of model asphaltene molecules containing a polycyclic hydrocarbon nucleus with toluene additive under shear interactions.

ABSTRACT: Reducing the viscosity of heavy oil is beneficial to the process of oil recovery, so it is of great significance to explore the influence of different factors on the viscosity of heavy oil. In this study, molecular dynamics (MD) simulations were carried out to study the viscosity properties of 15 structurally homologous model polycyclic molecules under shear conditions and with a toluene additive with different concentrations. Over 50 sets of simulation systems were constructed and simulated in this work. The molecular structure effect including the phenyl ring arrangements, alkyl side chain decorations, and heteroatoms, as well as the solvent effect such as the concentration of the toluene additive was comprehensively studied. It was found that under the shear conditions, the more branche

SUBMITTER: Peng B 

PROVIDER: S-EPMC10788708 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature