Molecular transport through a bottleneck driven by external force

Abstract

The transport phenomena of Lennard-Jones molecules through a structural bottleneck driven by an external force are investigated by molecular dynamics simulations. We observe two distinct molecular flow regimes distinguished by a critical external force $F_{c}$ and find scaling behaviors between external forces and flow rates. Below the threshold $F_{c}$, molecules are essentially stuck in the bottleneck due to the attractive interaction between the molecules, while above $F_{c}$, molecules can smoothly move in the pipe. A critical flow rate $q_{c}$ corresponding to $F_{c}$ satisfies a simple relationship with angles and the value of $q_{c}$ can be estimated by a simple argument. We further clarify the role of the temperature dependence in the molecular flows through the bottleneck.