Analysis of controlled molecular dynamic flow in a channel with non-equal inlet and outlet cross-sectional areas

Thermo-fluid properties are required for numerical modeling of nano/micro devices. These
properties are mostly obtained from the results of molecular dynamics (MD) simulations.
Therefore, efforts have been made to develop methods for numerical evaluation of fluid
properties such as pressure and velocity. One of the main challenges faced by numerical
simulations is to simulate steady molecular flow in channels with non-equal inlet and outlet
boundaries. Currently, periodic boundary conditions at the inlet and outlet boundaries are
an inevitable condition in many steady flow molecular dynamics simulations. As a result,
a nano-channel with different cross sectional areas at the inlet and outlet could not be
simulated easily. Here, a method is presented to generate and control steady molecular flow
in a nano-channel with different cross sectional areas at the inlet and outlet. The presented
method has been applied to a converging-diverging channel, and its performance has been
studied through qualitative and quantitative representation of flow properties.