Prediction of Saturation Densities and Critical Properties of -Decane, -Pentadecane, and -Eicosane Using Molecular Dynamics with Different Force-Fields.

Prediction of thermophysical properties of heavy hydrocarbons is important because of the recent increased interest in the extraction of heavy and shale oil to meet the global energy demand. Carrying out experimental work, such as determining the critical properties of heavy hydrocarbons, is challenging due to the possibility of thermal degradation during experimentation. This study focuses on the use of molecular simulations, specifically canonical molecular dynamics, to predict the critical properties of three hydrocarbons: -decane (-C10), -pentadecane (-C15), and -eicosane (-C20).