Study of molecular arrangement and density estimation of soybean oil biodiesel-diesel blends employing molecular dynamic simulation

[Display omitted] •Molecular interaction types performed by diesel–biodiesel mixture were studied.•Diesel molecule distributions around biodiesel were evaluated in a simulation box.•Diesel’s alkane class is most sensitive to increased biodiesel proportion.•The saturation degree of the biodiesel impacts the mixture density.•Results reveal that diesel molecules have higher values of diffusion coefficients. Blends of diesel–biodiesel are a crucial alternative for petrodiesel substitution. However, biodiesel faces challenges such as high density and kinematic viscosity, which can affect the properties and performance of the blends. Based on this, the investigation of the impact of adding biodiesel into diesel fuel at percentages of 12%, 15%, 18%, and 21% using molecular dynamic simulations is presented. The density of the blends was experimentally measured and calculated with good agreement, which indicates a favorable description of the interactions by the OPLS-AA force field. Obtained results suggest that alkanes and isoalkanes showed higher fluctuations and were most sensitive to the variation of the percentage of biodiesel in diesel. The other classes of molecules did not show significant variations in interactions, suggesting that π-π interactions are unaffected by the biodiesel addition. The spatial distribution functions revealed that diesel molecules are organized homogeneously around methyl oleate and methyl linoleate, whereas aliphatic hydrocarbon and aromatic molecules are in distinct regions. The diffusion coefficients (Di) showed that the diesel molecules possess higher values, and the biodiesel addition increases the Di of the blend due to the methyl esters carbon chains, which present lower diffusion than diesel molecules. Finally, physical parameters and simulations revealed that the biodiesel addition into diesel fuel in the proportion up to 21% did not negatively impact the density and viscosity limits established by standards ASTM, EN, and ANP Resolution.