Structure and dynamics of liquid linear and cyclic alkanes: A molecular dynamics study

Abstract

Small linear alkanes, pentane and hexane, and their cyclic counterparts, cyclopentane and cyclohexane, have been examined via molecular dynamics simulations. We assess the thermodynamic, structural and dynamic behavior of said liquids, paying particular attention to dynamic properties such as diffusion coefficients, vibrational spectra, rotational correlation functions and relaxation times. The study gives an insight into the overall behavior of small alkanes, accentuating the nuances imposed by the difference in molecular shape. This is particularly relevant when considering the widespread use of these liquids as solvents.