(192h) Flow Properties of Model Alkanes in Nanopores

The elucidation of the transport mechanisms of chain molecules in nanoconfined systems is of great interest for a wide range of applications such as e.g. for separation processes. In this work, we use molecular simulation to determine the transport coefficients for model alkanes confined in nanopores. For this purpose, we develop an approach based on the transient-time correlation function and carry out nonequilibrium molecular dynamics simulations to determine the flow properties and viscosity of the confined fluid. The results highlight the interplay between the relaxation time of the molecules and the characteristics of the flow.