Coarse Nonlinear Dynamics and Metastability of Filling-Emptying   Transitions: Water in Carbon Nanotubes
  Using a Coarse-grained Molecular Dynamics (CMD) approach we study the apparent nonlinear dynamics of water molecules filling/emptying carbon nanotubes as a function of system parameters. Different levels of the pore hydrophobicity give rise to tubes that are empty, water-filled, or fluctuate between these two long-lived metastable states. The corresponding coarse-grained free energy surfaces and their hysteretic parameter dependence are explored by linking MD to continuum fixed point and bifurcation algorithms. The results are validated through equilibrium MD simulations. 
Saravanapriyan Sriraman, Ioannis G. Kevrekidis, and Gerhard Hummer