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

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. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

Small linear alkanes and their cyclic counterparts have been investigated through molecular dynamics simulations to assess their thermodynamic, structural, and dynamic behavior. The study provides insight into the overall behavior of these alkanes, highlighting the nuances imposed by differences in molecular shape.