Structure of alkylcarbonate + n-alkane mixed fluids

Abstract

The properties of dialkylcarbonate + n-alkane mixed fluids were studied both from macroscopic and from microscopic viewpoints using thermophysical measurements combined with classic molecular dynamics simulations and DFT quantum chemistry studies. The objective of this study is a whole range characterization of dialkylcarbonate-containing systems as fuel oxygenated additives. The reported results allowed analyzing the structure, dynamics, and intermolecular forces in these systems as a function of composition and temperature, paying attention to the mechanism of carbonate–n-alkane interaction for understanding the role of dialkylcarbonates in fuel properties.