Systematic examination of the links between composition and physical properties in surrogate fuel mixtures using molecular dynamics

•MD simulations were used to study pure hydrocarbons and mixtures of n-alkanes, n-alkylcyclohexanes, and n-alkylbenzenes.•Density, isentropic bulk modulus, and excess molar volume were accurately predicted.•Fluid structure was quantified using radial distribution functions, angular radial distribution functions, and histograms of molecular volumes.•Trends in macroscopic properties were linked to changes in atomic-level fluid structure.