Evaluation of the affinity of asphaltene molecular models A1 and A2 by the water/oil interfaces based on a novel concept of solubility parameter profiles obtained from MD …

Abstract:

Crude oils are formed of asphaltenes that are species soluble in certain solvents such as toluene. The distribution of asphaltene models and their mixtures in water/n-heptane and water/toluene systems were explored with MD simulations. A1 and A2 asphaltene models were used for the exploration of the affinity of these compounds by the water/oil interfaces. For this, a novel concept called solubility parameter profiles was used to characterize the polarity of the regions present in water/n-heptane and water/toluene systems. Molecules of asphaltene models, n-heptane, and toluene were described with the GROMOS53A6 force field and CHELPG atomic charges, and water molecules with the SPC model. The pbkp_rediction of the affinity of A1 and A2 asphaltene models at interfaces was determined using the total solubility parameter differences calculated between these species and solvent molecules. Calculated …

Año de publicación:

2023

Keywords:

Fuente:

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